# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.850998885929584*${_u_distance} variable latticeconst_converted equal 2.850998885929584*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85099888592958 Lattice spacing in x,y,z = 2.851 2.851 2.851 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.51 28.51 28.51) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000285149 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_656517352485_000-files/b'library.meam' Al Si Mg Cu Fe ./SM_656517352485_000-files/b'AlSiMgCuFe.meam' Fe Reading potential file ./SM_656517352485_000-files/b'library.meam' with DATE: 2012-06-29 mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23173.4738848457 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4738848457/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4738848457/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.4738848457/(1*1*${_u_distance}) variable V0_metal equal 23173.4738848457/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23173.4738848457*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23173.4738848457 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 11.38 | 11.38 | 11.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8484.2527 -8484.2527 -8560 -8560 293.15 293.15 23173.474 23173.474 3493.3261 3493.3261 1000 -9436.3428 -9436.3428 -9507.5329 -9507.5329 275.513 275.513 23893.936 23893.936 744.45334 744.45334 Loop time of 74.0775 on 1 procs for 1000 steps with 2000 atoms Performance: 1.166 ns/day, 20.577 hours/ns, 13.499 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.575 | 73.575 | 73.575 | 0.0 | 99.32 Neigh | 0.045426 | 0.045426 | 0.045426 | 0.0 | 0.06 Comm | 0.056597 | 0.056597 | 0.056597 | 0.0 | 0.08 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.38847 | 0.38847 | 0.38847 | 0.0 | 0.52 Other | | 0.0125 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3899 ave 3899 max 3899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67257 ave 67257 max 67257 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134514 ave 134514 max 134514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134514 Ave neighs/atom = 67.257 Neighbor list builds = 3 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -9436.3428 -9436.3428 -9507.5329 -9507.5329 275.513 275.513 23893.936 23893.936 744.45334 744.45334 2000 -9441.5789 -9441.5789 -9518.7199 -9518.7199 298.54384 298.54384 23906.024 23906.024 -10.858428 -10.858428 Loop time of 76.9001 on 1 procs for 1000 steps with 2000 atoms Performance: 1.124 ns/day, 21.361 hours/ns, 13.004 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.379 | 76.379 | 76.379 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11692 | 0.11692 | 0.11692 | 0.0 | 0.15 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.30066 | 0.30066 | 0.30066 | 0.0 | 0.39 Other | | 0.103 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3880 ave 3880 max 3880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 67969 ave 67969 max 67969 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135938 ave 135938 max 135938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135938 Ave neighs/atom = 67.969 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -9441.5789 -9441.5789 -9518.7199 -9518.7199 298.54384 298.54384 23906.024 23906.024 -10.858428 -10.858428 3000 -9456.2126 -9456.2126 -9531.1519 -9531.1519 290.02265 290.02265 23885.678 23885.678 902.34509 902.34509 Loop time of 74.854 on 1 procs for 1000 steps with 2000 atoms Performance: 1.154 ns/day, 20.793 hours/ns, 13.359 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.457 | 74.457 | 74.457 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1176 | 0.1176 | 0.1176 | 0.0 | 0.16 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.26702 | 0.26702 | 0.26702 | 0.0 | 0.36 Other | | 0.01232 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3852 ave 3852 max 3852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68098 ave 68098 max 68098 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136196 ave 136196 max 136196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136196 Ave neighs/atom = 68.098 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -9456.2126 -9456.2126 -9531.1519 -9531.1519 290.02265 290.02265 23885.678 23885.678 902.34509 902.34509 4000 -9464.3772 -9464.3772 -9536.6915 -9536.6915 279.86417 279.86417 23907.121 23907.121 -895.64916 -895.64916 Loop time of 73.5048 on 1 procs for 1000 steps with 2000 atoms Performance: 1.175 ns/day, 20.418 hours/ns, 13.605 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.989 | 72.989 | 72.989 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17589 | 0.17589 | 0.17589 | 0.0 | 0.24 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.26755 | 0.26755 | 0.26755 | 0.0 | 0.36 Other | | 0.07223 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3866 ave 3866 max 3866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68167 ave 68167 max 68167 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136334 ave 136334 max 136334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136334 Ave neighs/atom = 68.167 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -9464.3772 -9464.3772 -9536.6915 -9536.6915 279.86417 279.86417 23907.121 23907.121 -895.64916 -895.64916 5000 -9460.7835 -9460.7835 -9539.0821 -9539.0821 303.02385 303.02385 23875.932 23875.932 1844.9312 1844.9312 Loop time of 73.0953 on 1 procs for 1000 steps with 2000 atoms Performance: 1.182 ns/day, 20.304 hours/ns, 13.681 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.73 | 72.73 | 72.73 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055078 | 0.055078 | 0.055078 | 0.0 | 0.08 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.2078 | 0.2078 | 0.2078 | 0.0 | 0.28 Other | | 0.1021 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3868 ave 3868 max 3868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68104 ave 68104 max 68104 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136208 ave 136208 max 136208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136208 Ave neighs/atom = 68.104 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 301.118439965667, Press = -1282.53927607463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -9460.7835 -9460.7835 -9539.0821 -9539.0821 303.02385 303.02385 23875.932 23875.932 1844.9312 1844.9312 6000 -9477.7464 -9477.7464 -9551.4794 -9551.4794 285.35435 285.35435 23911.662 23911.662 -1611.7464 -1611.7464 Loop time of 73.4706 on 1 procs for 1000 steps with 2000 atoms Performance: 1.176 ns/day, 20.408 hours/ns, 13.611 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.682 | 72.682 | 72.682 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20548 | 0.20548 | 0.20548 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.57072 | 0.57072 | 0.57072 | 0.0 | 0.78 Other | | 0.01189 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3874 ave 3874 max 3874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68243 ave 68243 max 68243 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136486 ave 136486 max 136486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136486 Ave neighs/atom = 68.243 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.363285373244, Press = -34.2501328575037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -9477.7464 -9477.7464 -9551.4794 -9551.4794 285.35435 285.35435 23911.662 23911.662 -1611.7464 -1611.7464 7000 -9477.983 -9477.983 -9555.7923 -9555.7923 301.13003 301.13003 23884.413 23884.413 512.83685 512.83685 Loop time of 74.1384 on 1 procs for 1000 steps with 2000 atoms Performance: 1.165 ns/day, 20.594 hours/ns, 13.488 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.771 | 73.771 | 73.771 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024964 | 0.024964 | 0.024964 | 0.0 | 0.03 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30077 | 0.30077 | 0.30077 | 0.0 | 0.41 Other | | 0.04188 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68202 ave 68202 max 68202 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136404 ave 136404 max 136404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136404 Ave neighs/atom = 68.202 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.028171924475, Press = -74.9601056948189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -9477.983 -9477.983 -9555.7923 -9555.7923 301.13003 301.13003 23884.413 23884.413 512.83685 512.83685 8000 -9483.0202 -9483.0202 -9559.0543 -9559.0543 294.25988 294.25988 23898.982 23898.982 -501.06224 -501.06224 Loop time of 74.4037 on 1 procs for 1000 steps with 2000 atoms Performance: 1.161 ns/day, 20.668 hours/ns, 13.440 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.126 | 74.126 | 74.126 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055105 | 0.055105 | 0.055105 | 0.0 | 0.07 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18062 | 0.18062 | 0.18062 | 0.0 | 0.24 Other | | 0.04171 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3842 ave 3842 max 3842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68290 ave 68290 max 68290 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136580 ave 136580 max 136580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136580 Ave neighs/atom = 68.29 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.381888576635, Press = -7.80457741785166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -9483.0202 -9483.0202 -9559.0543 -9559.0543 294.25988 294.25988 23898.982 23898.982 -501.06224 -501.06224 9000 -9488.082 -9488.082 -9561.9884 -9561.9884 286.02546 286.02546 23903.774 23903.774 -1521.9767 -1521.9767 Loop time of 73.9267 on 1 procs for 1000 steps with 2000 atoms Performance: 1.169 ns/day, 20.535 hours/ns, 13.527 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.289 | 73.289 | 73.289 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084984 | 0.084984 | 0.084984 | 0.0 | 0.11 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.5107 | 0.5107 | 0.5107 | 0.0 | 0.69 Other | | 0.04202 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3831 ave 3831 max 3831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68304 ave 68304 max 68304 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136608 ave 136608 max 136608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136608 Ave neighs/atom = 68.304 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.380073416254, Press = -36.4091722633214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -9488.082 -9488.082 -9561.9884 -9561.9884 286.02546 286.02546 23903.774 23903.774 -1521.9767 -1521.9767 10000 -9487.4481 -9487.4481 -9563.5191 -9563.5191 294.40265 294.40265 23887.692 23887.692 -32.36169 -32.36169 Loop time of 73.3875 on 1 procs for 1000 steps with 2000 atoms Performance: 1.177 ns/day, 20.385 hours/ns, 13.626 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.724 | 72.724 | 72.724 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11489 | 0.11489 | 0.11489 | 0.0 | 0.16 Output | 0.030066 | 0.030066 | 0.030066 | 0.0 | 0.04 Modify | 0.41726 | 0.41726 | 0.41726 | 0.0 | 0.57 Other | | 0.1017 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3838 ave 3838 max 3838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68342 ave 68342 max 68342 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136684 ave 136684 max 136684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136684 Ave neighs/atom = 68.342 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.39788578904, Press = -11.0715419129847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -9487.4481 -9487.4481 -9563.5191 -9563.5191 294.40265 294.40265 23887.692 23887.692 -32.36169 -32.36169 11000 -9496.0889 -9496.0889 -9571.5263 -9571.5263 291.95077 291.95077 23899.575 23899.575 -1038.5766 -1038.5766 Loop time of 73.5665 on 1 procs for 1000 steps with 2000 atoms Performance: 1.174 ns/day, 20.435 hours/ns, 13.593 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.139 | 73.139 | 73.139 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14571 | 0.14571 | 0.14571 | 0.0 | 0.20 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.26995 | 0.26995 | 0.26995 | 0.0 | 0.37 Other | | 0.01153 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68387 ave 68387 max 68387 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136774 ave 136774 max 136774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136774 Ave neighs/atom = 68.387 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.281750739004, Press = -6.20228816481244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -9496.0889 -9496.0889 -9571.5263 -9571.5263 291.95077 291.95077 23899.575 23899.575 -1038.5766 -1038.5766 12000 -9495.9316 -9495.9316 -9571.9207 -9571.9207 294.08549 294.08549 23872.538 23872.538 420.46284 420.46284 Loop time of 70.1418 on 1 procs for 1000 steps with 2000 atoms Performance: 1.232 ns/day, 19.484 hours/ns, 14.257 timesteps/s 26.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.775 | 69.775 | 69.775 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084855 | 0.084855 | 0.084855 | 0.0 | 0.12 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27038 | 0.27038 | 0.27038 | 0.0 | 0.39 Other | | 0.01167 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3833 ave 3833 max 3833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68435 ave 68435 max 68435 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136870 ave 136870 max 136870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136870 Ave neighs/atom = 68.435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.397152915142, Press = -22.7316309421596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -9495.9316 -9495.9316 -9571.9207 -9571.9207 294.08549 294.08549 23872.538 23872.538 420.46284 420.46284 13000 -9503.0056 -9503.0056 -9577.3022 -9577.3022 287.53559 287.53559 23908.167 23908.167 -1978.4149 -1978.4149 Loop time of 70.6469 on 1 procs for 1000 steps with 2000 atoms Performance: 1.223 ns/day, 19.624 hours/ns, 14.155 timesteps/s 26.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.332 | 70.332 | 70.332 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054877 | 0.054877 | 0.054877 | 0.0 | 0.08 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.24777 | 0.24777 | 0.24777 | 0.0 | 0.35 Other | | 0.01183 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3829 ave 3829 max 3829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68473 ave 68473 max 68473 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136946 ave 136946 max 136946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136946 Ave neighs/atom = 68.473 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.177417659631, Press = 4.05134819751409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.48 | 11.48 | 11.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -9503.0056 -9503.0056 -9577.3022 -9577.3022 287.53559 287.53559 23908.167 23908.167 -1978.4149 -1978.4149 14000 -9505.0074 -9505.0074 -9578.9203 -9578.9203 286.05052 286.05052 23886.73 23886.73 -40.641087 -40.641087 Loop time of 71.1912 on 1 procs for 1000 steps with 2000 atoms Performance: 1.214 ns/day, 19.775 hours/ns, 14.047 timesteps/s 25.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.664 | 70.664 | 70.664 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064872 | 0.064872 | 0.064872 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.39037 | 0.39037 | 0.39037 | 0.0 | 0.55 Other | | 0.07184 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3831 ave 3831 max 3831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68409 ave 68409 max 68409 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136818 ave 136818 max 136818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136818 Ave neighs/atom = 68.409 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.337854812695, Press = -11.9327338775086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -9505.0074 -9505.0074 -9578.9203 -9578.9203 286.05052 286.05052 23886.73 23886.73 -40.641087 -40.641087 15000 -9500.7147 -9500.7147 -9580.2827 -9580.2827 307.93628 307.93628 23891.286 23891.286 -606.67459 -606.67459 Loop time of 67.1147 on 1 procs for 1000 steps with 2000 atoms Performance: 1.287 ns/day, 18.643 hours/ns, 14.900 timesteps/s 27.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.698 | 66.698 | 66.698 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054584 | 0.054584 | 0.054584 | 0.0 | 0.08 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.32051 | 0.32051 | 0.32051 | 0.0 | 0.48 Other | | 0.0418 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68509 ave 68509 max 68509 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137018 ave 137018 max 137018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137018 Ave neighs/atom = 68.509 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.262720519789, Press = -6.46270188214427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -9500.7147 -9500.7147 -9580.2827 -9580.2827 307.93628 307.93628 23891.286 23891.286 -606.67459 -606.67459 16000 -9506.3082 -9506.3082 -9581.4558 -9581.4558 290.82871 290.82871 23888.222 23888.222 -413.03637 -413.03637 Loop time of 67.3317 on 1 procs for 1000 steps with 2000 atoms Performance: 1.283 ns/day, 18.703 hours/ns, 14.852 timesteps/s 27.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.928 | 66.928 | 66.928 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054892 | 0.054892 | 0.054892 | 0.0 | 0.08 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.30727 | 0.30727 | 0.30727 | 0.0 | 0.46 Other | | 0.04181 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3859 ave 3859 max 3859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68442 ave 68442 max 68442 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136884 ave 136884 max 136884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136884 Ave neighs/atom = 68.442 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.218792964518, Press = -5.89859866922562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -9506.3082 -9506.3082 -9581.4558 -9581.4558 290.82871 290.82871 23888.222 23888.222 -413.03637 -413.03637 17000 -9507.0933 -9507.0933 -9584.0646 -9584.0646 297.88672 297.88672 23869.594 23869.594 1153.0813 1153.0813 Loop time of 65.9178 on 1 procs for 1000 steps with 2000 atoms Performance: 1.311 ns/day, 18.311 hours/ns, 15.170 timesteps/s 27.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.379 | 65.379 | 65.379 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084687 | 0.084687 | 0.084687 | 0.0 | 0.13 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.36261 | 0.36261 | 0.36261 | 0.0 | 0.55 Other | | 0.0919 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3832 ave 3832 max 3832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68489 ave 68489 max 68489 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136978 ave 136978 max 136978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136978 Ave neighs/atom = 68.489 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.293381361324, Press = -10.4109571995175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -9507.0933 -9507.0933 -9584.0646 -9584.0646 297.88672 297.88672 23869.594 23869.594 1153.0813 1153.0813 18000 -9509.2094 -9509.2094 -9586.4764 -9586.4764 299.03113 299.03113 23879.75 23879.75 72.558756 72.558756 Loop time of 67.7592 on 1 procs for 1000 steps with 2000 atoms Performance: 1.275 ns/day, 18.822 hours/ns, 14.758 timesteps/s 27.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.352 | 67.352 | 67.352 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054477 | 0.054477 | 0.054477 | 0.0 | 0.08 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.34081 | 0.34081 | 0.34081 | 0.0 | 0.50 Other | | 0.01156 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3842 ave 3842 max 3842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68504 ave 68504 max 68504 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137008 ave 137008 max 137008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137008 Ave neighs/atom = 68.504 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.192093156059, Press = -3.05400645816114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -9509.2094 -9509.2094 -9586.4764 -9586.4764 299.03113 299.03113 23879.75 23879.75 72.558756 72.558756 19000 -9513.5836 -9513.5836 -9587.1991 -9587.1991 284.89985 284.89985 23933.585 23933.585 -4232.5167 -4232.5167 Loop time of 64.0944 on 1 procs for 1000 steps with 2000 atoms Performance: 1.348 ns/day, 17.804 hours/ns, 15.602 timesteps/s 28.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.646 | 63.646 | 63.646 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12493 | 0.12493 | 0.12493 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28084 | 0.28084 | 0.28084 | 0.0 | 0.44 Other | | 0.04231 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3866 ave 3866 max 3866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68531 ave 68531 max 68531 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137062 ave 137062 max 137062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137062 Ave neighs/atom = 68.531 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.268884861739, Press = -6.11759244033353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -9513.5836 -9513.5836 -9587.1991 -9587.1991 284.89985 284.89985 23933.585 23933.585 -4232.5167 -4232.5167 20000 -9511.676 -9511.676 -9589.3485 -9589.3485 300.60057 300.60057 23861.329 23861.329 1265.8513 1265.8513 Loop time of 63.4293 on 1 procs for 1000 steps with 2000 atoms Performance: 1.362 ns/day, 17.619 hours/ns, 15.766 timesteps/s 28.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.015 | 63.015 | 63.015 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074681 | 0.074681 | 0.074681 | 0.0 | 0.12 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.25022 | 0.25022 | 0.25022 | 0.0 | 0.39 Other | | 0.08903 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3840 ave 3840 max 3840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68431 ave 68431 max 68431 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136862 ave 136862 max 136862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136862 Ave neighs/atom = 68.431 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.237048141003, Press = -4.68127451502781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -9511.676 -9511.676 -9589.3485 -9589.3485 300.60057 300.60057 23861.329 23861.329 1265.8513 1265.8513 21000 -9519.1609 -9519.1609 -9594.5474 -9594.5474 291.75348 291.75348 23902.095 23902.095 -1508.3412 -1508.3412 Loop time of 63.3553 on 1 procs for 1000 steps with 2000 atoms Performance: 1.364 ns/day, 17.599 hours/ns, 15.784 timesteps/s 29.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.717 | 62.717 | 62.717 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16523 | 0.16523 | 0.16523 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.43087 | 0.43087 | 0.43087 | 0.0 | 0.68 Other | | 0.04192 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68750 ave 68750 max 68750 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137500 ave 137500 max 137500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137500 Ave neighs/atom = 68.75 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.215682706813, Press = -2.26207377650868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -9519.1609 -9519.1609 -9594.5474 -9594.5474 291.75348 291.75348 23902.095 23902.095 -1508.3412 -1508.3412 22000 -9519.7215 -9519.7215 -9595.2667 -9595.2667 292.36767 292.36767 23838.966 23838.966 3184.2597 3184.2597 Loop time of 62.7375 on 1 procs for 1000 steps with 2000 atoms Performance: 1.377 ns/day, 17.427 hours/ns, 15.939 timesteps/s 29.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.091 | 62.091 | 62.091 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13471 | 0.13471 | 0.13471 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42044 | 0.42044 | 0.42044 | 0.0 | 0.67 Other | | 0.09176 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68614 ave 68614 max 68614 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137228 ave 137228 max 137228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137228 Ave neighs/atom = 68.614 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.248306012988, Press = -7.02777581387955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -9519.7215 -9519.7215 -9595.2667 -9595.2667 292.36767 292.36767 23838.966 23838.966 3184.2597 3184.2597 23000 -9519.815 -9519.815 -9595.1023 -9595.1023 291.36993 291.36993 23865.423 23865.423 778.71267 778.71267 Loop time of 58.8956 on 1 procs for 1000 steps with 2000 atoms Performance: 1.467 ns/day, 16.360 hours/ns, 16.979 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.419 | 58.419 | 58.419 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10467 | 0.10467 | 0.10467 | 0.0 | 0.18 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27034 | 0.27034 | 0.27034 | 0.0 | 0.46 Other | | 0.1019 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68771 ave 68771 max 68771 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137542 ave 137542 max 137542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137542 Ave neighs/atom = 68.771 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.132647036324, Press = -1.29179932495664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -9519.815 -9519.815 -9595.1023 -9595.1023 291.36993 291.36993 23865.423 23865.423 778.71267 778.71267 24000 -9519.0001 -9519.0001 -9594.2079 -9594.2079 291.06179 291.06179 23907.367 23907.367 -2651.9341 -2651.9341 Loop time of 55.5407 on 1 procs for 1000 steps with 2000 atoms Performance: 1.556 ns/day, 15.428 hours/ns, 18.005 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.085 | 55.085 | 55.085 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094609 | 0.094609 | 0.094609 | 0.0 | 0.17 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.32958 | 0.32958 | 0.32958 | 0.0 | 0.59 Other | | 0.03184 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3850 ave 3850 max 3850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68649 ave 68649 max 68649 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137298 ave 137298 max 137298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137298 Ave neighs/atom = 68.649 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.172394148584, Press = -4.68627916682098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -9519.0001 -9519.0001 -9594.2079 -9594.2079 291.06179 291.06179 23907.367 23907.367 -2651.9341 -2651.9341 25000 -9520.2218 -9520.2218 -9596.5351 -9596.5351 295.33999 295.33999 23847.939 23847.939 2178.5108 2178.5108 Loop time of 51.7709 on 1 procs for 1000 steps with 2000 atoms Performance: 1.669 ns/day, 14.381 hours/ns, 19.316 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.415 | 51.415 | 51.415 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064596 | 0.064596 | 0.064596 | 0.0 | 0.12 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27941 | 0.27941 | 0.27941 | 0.0 | 0.54 Other | | 0.01174 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3843 ave 3843 max 3843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68542 ave 68542 max 68542 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137084 ave 137084 max 137084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137084 Ave neighs/atom = 68.542 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.162540290192, Press = -2.55917702571843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -9520.2218 -9520.2218 -9596.5351 -9596.5351 295.33999 295.33999 23847.939 23847.939 2178.5108 2178.5108 26000 -9522.2552 -9522.2552 -9600.0139 -9600.0139 300.93403 300.93403 23890.188 23890.188 -536.5076 -536.5076 Loop time of 53.0994 on 1 procs for 1000 steps with 2000 atoms Performance: 1.627 ns/day, 14.750 hours/ns, 18.833 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.843 | 52.843 | 52.843 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04446 | 0.04446 | 0.04446 | 0.0 | 0.08 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19989 | 0.19989 | 0.19989 | 0.0 | 0.38 Other | | 0.01174 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3847 ave 3847 max 3847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68711 ave 68711 max 68711 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137422 ave 137422 max 137422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137422 Ave neighs/atom = 68.711 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.194446113461, Press = -4.95735824233886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -9522.2552 -9522.2552 -9600.0139 -9600.0139 300.93403 300.93403 23890.188 23890.188 -536.5076 -536.5076 27000 -9520.5395 -9520.5395 -9597.3295 -9597.3295 297.18523 297.18523 23871.227 23871.227 846.70771 846.70771 Loop time of 51.1212 on 1 procs for 1000 steps with 2000 atoms Performance: 1.690 ns/day, 14.200 hours/ns, 19.561 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.765 | 50.765 | 50.765 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08463 | 0.08463 | 0.08463 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24006 | 0.24006 | 0.24006 | 0.0 | 0.47 Other | | 0.03165 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68581 ave 68581 max 68581 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137162 ave 137162 max 137162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137162 Ave neighs/atom = 68.581 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.23127313203, Press = -3.75840516881368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -9520.5395 -9520.5395 -9597.3295 -9597.3295 297.18523 297.18523 23871.227 23871.227 846.70771 846.70771 28000 -9523.3942 -9523.3942 -9600.2268 -9600.2268 297.35014 297.35014 23862.613 23862.613 845.68213 845.68213 Loop time of 53.0681 on 1 procs for 1000 steps with 2000 atoms Performance: 1.628 ns/day, 14.741 hours/ns, 18.844 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.651 | 52.651 | 52.651 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044721 | 0.044721 | 0.044721 | 0.0 | 0.08 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.3404 | 0.3404 | 0.3404 | 0.0 | 0.64 Other | | 0.0316 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3840 ave 3840 max 3840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68696 ave 68696 max 68696 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137392 ave 137392 max 137392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137392 Ave neighs/atom = 68.696 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.266631766264, Press = -3.01308927549242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -9523.3942 -9523.3942 -9600.2268 -9600.2268 297.35014 297.35014 23862.613 23862.613 845.68213 845.68213 29000 -9528.964 -9528.964 -9603.9488 -9603.9488 290.19921 290.19921 23868.116 23868.116 390.8098 390.8098 Loop time of 50.2892 on 1 procs for 1000 steps with 2000 atoms Performance: 1.718 ns/day, 13.969 hours/ns, 19.885 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.872 | 49.872 | 49.872 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0445 | 0.0445 | 0.0445 | 0.0 | 0.09 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.34077 | 0.34077 | 0.34077 | 0.0 | 0.68 Other | | 0.03188 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3842 ave 3842 max 3842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68695 ave 68695 max 68695 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137390 ave 137390 max 137390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137390 Ave neighs/atom = 68.695 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.280549709266, Press = -0.890392652935509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -9528.964 -9528.964 -9603.9488 -9603.9488 290.19921 290.19921 23868.116 23868.116 390.8098 390.8098 30000 -9524.4538 -9524.4538 -9599.063 -9599.063 288.74506 288.74506 23868.472 23868.472 395.65221 395.65221 Loop time of 49.0307 on 1 procs for 1000 steps with 2000 atoms Performance: 1.762 ns/day, 13.620 hours/ns, 20.395 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.746 | 48.746 | 48.746 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044382 | 0.044382 | 0.044382 | 0.0 | 0.09 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2086 | 0.2086 | 0.2086 | 0.0 | 0.43 Other | | 0.03163 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3840 ave 3840 max 3840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68694 ave 68694 max 68694 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137388 ave 137388 max 137388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137388 Ave neighs/atom = 68.694 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.269226029785, Press = -6.7729277092534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -9524.4538 -9524.4538 -9599.063 -9599.063 288.74506 288.74506 23868.472 23868.472 395.65221 395.65221 31000 -9527.585 -9527.585 -9602.962 -9602.962 291.71711 291.71711 23853.456 23853.456 2094.0131 2094.0131 Loop time of 47.5642 on 1 procs for 1000 steps with 2000 atoms Performance: 1.816 ns/day, 13.212 hours/ns, 21.024 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.303 | 47.303 | 47.303 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044781 | 0.044781 | 0.044781 | 0.0 | 0.09 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18455 | 0.18455 | 0.18455 | 0.0 | 0.39 Other | | 0.03184 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3854 ave 3854 max 3854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68714 ave 68714 max 68714 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137428 ave 137428 max 137428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137428 Ave neighs/atom = 68.714 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.252509812052, Press = -0.563537454650906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -9527.585 -9527.585 -9602.962 -9602.962 291.71711 291.71711 23853.456 23853.456 2094.0131 2094.0131 32000 -9525.7577 -9525.7577 -9602.5622 -9602.5622 297.2415 297.2415 23873.046 23873.046 -588.06067 -588.06067 Loop time of 46.6835 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.968 hours/ns, 21.421 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.337 | 46.337 | 46.337 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044735 | 0.044735 | 0.044735 | 0.0 | 0.10 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.27048 | 0.27048 | 0.27048 | 0.0 | 0.58 Other | | 0.03167 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3863 ave 3863 max 3863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68741 ave 68741 max 68741 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137482 ave 137482 max 137482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137482 Ave neighs/atom = 68.741 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.190180993888, Press = -3.02694234141401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -9525.7577 -9525.7577 -9602.5622 -9602.5622 297.2415 297.2415 23873.046 23873.046 -588.06067 -588.06067 33000 -9525.9956 -9525.9956 -9602.9736 -9602.9736 297.91271 297.91271 23869.334 23869.334 241.61129 241.61129 Loop time of 47.3275 on 1 procs for 1000 steps with 2000 atoms Performance: 1.826 ns/day, 13.147 hours/ns, 21.129 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.9 | 46.9 | 46.9 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084485 | 0.084485 | 0.084485 | 0.0 | 0.18 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.31106 | 0.31106 | 0.31106 | 0.0 | 0.66 Other | | 0.03185 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3852 ave 3852 max 3852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68666 ave 68666 max 68666 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137332 ave 137332 max 137332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137332 Ave neighs/atom = 68.666 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.11754904324, Press = -2.29838784354195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -9525.9956 -9525.9956 -9602.9736 -9602.9736 297.91271 297.91271 23869.334 23869.334 241.61129 241.61129 34000 -9528.1931 -9528.1931 -9604.3656 -9604.3656 294.79547 294.79547 23876.113 23876.113 -173.0874 -173.0874 Loop time of 47.2242 on 1 procs for 1000 steps with 2000 atoms Performance: 1.830 ns/day, 13.118 hours/ns, 21.176 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.893 | 46.893 | 46.893 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064895 | 0.064895 | 0.064895 | 0.0 | 0.14 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21439 | 0.21439 | 0.21439 | 0.0 | 0.45 Other | | 0.0518 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3862 ave 3862 max 3862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68666 ave 68666 max 68666 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137332 ave 137332 max 137332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137332 Ave neighs/atom = 68.666 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.10145256883, Press = -2.83225280220357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -9528.1931 -9528.1931 -9604.3656 -9604.3656 294.79547 294.79547 23876.113 23876.113 -173.0874 -173.0874 35000 -9530.3822 -9530.3822 -9605.8384 -9605.8384 292.02341 292.02341 23857.316 23857.316 1712.0432 1712.0432 Loop time of 45.9371 on 1 procs for 1000 steps with 2000 atoms Performance: 1.881 ns/day, 12.760 hours/ns, 21.769 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.612 | 45.612 | 45.612 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064658 | 0.064658 | 0.064658 | 0.0 | 0.14 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22904 | 0.22904 | 0.22904 | 0.0 | 0.50 Other | | 0.03157 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3844 ave 3844 max 3844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68653 ave 68653 max 68653 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137306 ave 137306 max 137306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137306 Ave neighs/atom = 68.653 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.125005832552, Press = -3.73430785723835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -9530.3822 -9530.3822 -9605.8384 -9605.8384 292.02341 292.02341 23857.316 23857.316 1712.0432 1712.0432 36000 -9531.5273 -9531.5273 -9605.594 -9605.594 286.64579 286.64579 23845.787 23845.787 2285.367 2285.367 Loop time of 44.6155 on 1 procs for 1000 steps with 2000 atoms Performance: 1.937 ns/day, 12.393 hours/ns, 22.414 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.309 | 44.309 | 44.309 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064721 | 0.064721 | 0.064721 | 0.0 | 0.15 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23051 | 0.23051 | 0.23051 | 0.0 | 0.52 Other | | 0.01166 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3867 ave 3867 max 3867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68711 ave 68711 max 68711 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137422 ave 137422 max 137422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137422 Ave neighs/atom = 68.711 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.133780006722, Press = 0.597966724083289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -9531.5273 -9531.5273 -9605.594 -9605.594 286.64579 286.64579 23845.787 23845.787 2285.367 2285.367 37000 -9530.2859 -9530.2859 -9607.0973 -9607.0973 297.26828 297.26828 23904.741 23904.741 -2204.7459 -2204.7459 Loop time of 45.5948 on 1 procs for 1000 steps with 2000 atoms Performance: 1.895 ns/day, 12.665 hours/ns, 21.932 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.205 | 45.205 | 45.205 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077858 | 0.077858 | 0.077858 | 0.0 | 0.17 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.30022 | 0.30022 | 0.30022 | 0.0 | 0.66 Other | | 0.01185 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68859 ave 68859 max 68859 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137718 ave 137718 max 137718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137718 Ave neighs/atom = 68.859 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.149574424853, Press = -3.8160860385966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -9530.2859 -9530.2859 -9607.0973 -9607.0973 297.26828 297.26828 23904.741 23904.741 -2204.7459 -2204.7459 38000 -9533.0582 -9533.0582 -9608.7309 -9608.7309 292.8609 292.8609 23841.782 23841.782 2426.9139 2426.9139 Loop time of 45.7624 on 1 procs for 1000 steps with 2000 atoms Performance: 1.888 ns/day, 12.712 hours/ns, 21.852 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.395 | 45.395 | 45.395 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044441 | 0.044441 | 0.044441 | 0.0 | 0.10 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29085 | 0.29085 | 0.29085 | 0.0 | 0.64 Other | | 0.0317 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3835 ave 3835 max 3835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68645 ave 68645 max 68645 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137290 ave 137290 max 137290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137290 Ave neighs/atom = 68.645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.160895346688, Press = -1.58472396057268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -9533.0582 -9533.0582 -9608.7309 -9608.7309 292.8609 292.8609 23841.782 23841.782 2426.9139 2426.9139 39000 -9532.8414 -9532.8414 -9608.2616 -9608.2616 291.88371 291.88371 23873.316 23873.316 315.44336 315.44336 Loop time of 46.9549 on 1 procs for 1000 steps with 2000 atoms Performance: 1.840 ns/day, 13.043 hours/ns, 21.297 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.689 | 46.689 | 46.689 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044405 | 0.044405 | 0.044405 | 0.0 | 0.09 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16993 | 0.16993 | 0.16993 | 0.0 | 0.36 Other | | 0.05166 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3857 ave 3857 max 3857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68794 ave 68794 max 68794 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137588 ave 137588 max 137588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137588 Ave neighs/atom = 68.794 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.246690012733, Press = -0.785039470128131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -9532.8414 -9532.8414 -9608.2616 -9608.2616 291.88371 291.88371 23873.316 23873.316 315.44336 315.44336 40000 -9536.6396 -9536.6396 -9612.3104 -9612.3104 292.85353 292.85353 23882.908 23882.908 -1266.7211 -1266.7211 Loop time of 47.9098 on 1 procs for 1000 steps with 2000 atoms Performance: 1.803 ns/day, 13.308 hours/ns, 20.873 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.523 | 47.523 | 47.523 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044876 | 0.044876 | 0.044876 | 0.0 | 0.09 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.29026 | 0.29026 | 0.29026 | 0.0 | 0.61 Other | | 0.05172 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3847 ave 3847 max 3847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68742 ave 68742 max 68742 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137484 ave 137484 max 137484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137484 Ave neighs/atom = 68.742 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.227720787105, Press = -3.19323366768291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -9536.6396 -9536.6396 -9612.3104 -9612.3104 292.85353 292.85353 23882.908 23882.908 -1266.7211 -1266.7211 41000 -9535.4152 -9535.4152 -9609.9595 -9609.9595 288.49404 288.49404 23873.087 23873.087 164.42348 164.42348 Loop time of 46.1735 on 1 procs for 1000 steps with 2000 atoms Performance: 1.871 ns/day, 12.826 hours/ns, 21.657 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.828 | 45.828 | 45.828 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044224 | 0.044224 | 0.044224 | 0.0 | 0.10 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2395 | 0.2395 | 0.2395 | 0.0 | 0.52 Other | | 0.06167 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3831 ave 3831 max 3831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68618 ave 68618 max 68618 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137236 ave 137236 max 137236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137236 Ave neighs/atom = 68.618 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.232732213134, Press = -0.540218929860138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -9535.4152 -9535.4152 -9609.9595 -9609.9595 288.49404 288.49404 23873.087 23873.087 164.42348 164.42348 42000 -9531.8603 -9531.8603 -9608.8901 -9608.8901 298.11317 298.11317 23863.439 23863.439 550.73129 550.73129 Loop time of 45.312 on 1 procs for 1000 steps with 2000 atoms Performance: 1.907 ns/day, 12.587 hours/ns, 22.069 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.965 | 44.965 | 44.965 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044611 | 0.044611 | 0.044611 | 0.0 | 0.10 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27084 | 0.27084 | 0.27084 | 0.0 | 0.60 Other | | 0.03164 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3852 ave 3852 max 3852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68720 ave 68720 max 68720 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137440 ave 137440 max 137440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137440 Ave neighs/atom = 68.72 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.277901263111, Press = -2.41545726171391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -9531.8603 -9531.8603 -9608.8901 -9608.8901 298.11317 298.11317 23863.439 23863.439 550.73129 550.73129 43000 -9537.2621 -9537.2621 -9611.2303 -9611.2303 286.26471 286.26471 23896.451 23896.451 -1725.3951 -1725.3951 Loop time of 46.0381 on 1 procs for 1000 steps with 2000 atoms Performance: 1.877 ns/day, 12.788 hours/ns, 21.721 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.841 | 45.841 | 45.841 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024479 | 0.024479 | 0.024479 | 0.0 | 0.05 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16113 | 0.16113 | 0.16113 | 0.0 | 0.35 Other | | 0.01189 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3850 ave 3850 max 3850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68782 ave 68782 max 68782 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137564 ave 137564 max 137564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137564 Ave neighs/atom = 68.782 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.315294301624, Press = -0.44126239428173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.49 | 11.49 | 11.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -9537.2621 -9537.2621 -9611.2303 -9611.2303 286.26471 286.26471 23896.451 23896.451 -1725.3951 -1725.3951 44000 -9540.567 -9540.567 -9614.7737 -9614.7737 287.18784 287.18784 23789.916 23789.916 6022.6028 6022.6028 Loop time of 40.9189 on 1 procs for 1000 steps with 2000 atoms Performance: 2.111 ns/day, 11.366 hours/ns, 24.439 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.588 | 40.588 | 40.588 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078915 | 0.078915 | 0.078915 | 0.0 | 0.19 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.22037 | 0.22037 | 0.22037 | 0.0 | 0.54 Other | | 0.03159 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3856 ave 3856 max 3856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68690 ave 68690 max 68690 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137380 ave 137380 max 137380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137380 Ave neighs/atom = 68.69 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.288581923803, Press = -2.92715094857091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -9540.567 -9540.567 -9614.7737 -9614.7737 287.18784 287.18784 23789.916 23789.916 6022.6028 6022.6028 45000 -9536.5779 -9536.5779 -9613.0865 -9613.0865 296.09609 296.09609 23870.619 23870.619 165.28166 165.28166 Loop time of 41.2704 on 1 procs for 1000 steps with 2000 atoms Performance: 2.094 ns/day, 11.464 hours/ns, 24.230 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.964 | 40.964 | 40.964 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04497 | 0.04497 | 0.04497 | 0.0 | 0.11 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25017 | 0.25017 | 0.25017 | 0.0 | 0.61 Other | | 0.01166 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3868 ave 3868 max 3868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68979 ave 68979 max 68979 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137958 ave 137958 max 137958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137958 Ave neighs/atom = 68.979 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.226181919474, Press = -0.352000309834504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -9536.5779 -9536.5779 -9613.0865 -9613.0865 296.09609 296.09609 23870.619 23870.619 165.28166 165.28166 46000 -9541.141 -9541.141 -9615.3082 -9615.3082 287.03464 287.03464 23865.694 23865.694 219.84955 219.84955 Loop time of 41.4628 on 1 procs for 1000 steps with 2000 atoms Performance: 2.084 ns/day, 11.517 hours/ns, 24.118 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.137 | 41.137 | 41.137 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094417 | 0.094417 | 0.094417 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21999 | 0.21999 | 0.21999 | 0.0 | 0.53 Other | | 0.01156 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3848 ave 3848 max 3848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68832 ave 68832 max 68832 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137664 ave 137664 max 137664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137664 Ave neighs/atom = 68.832 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.176272185043, Press = -1.97736879135567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -9541.141 -9541.141 -9615.3082 -9615.3082 287.03464 287.03464 23865.694 23865.694 219.84955 219.84955 47000 -9541.3206 -9541.3206 -9615.4653 -9615.4653 286.94744 286.94744 23860.197 23860.197 726.80708 726.80708 Loop time of 39.8646 on 1 procs for 1000 steps with 2000 atoms Performance: 2.167 ns/day, 11.074 hours/ns, 25.085 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.498 | 39.498 | 39.498 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064476 | 0.064476 | 0.064476 | 0.0 | 0.16 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.27072 | 0.27072 | 0.27072 | 0.0 | 0.68 Other | | 0.03156 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3833 ave 3833 max 3833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68821 ave 68821 max 68821 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137642 ave 137642 max 137642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137642 Ave neighs/atom = 68.821 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.171539673052, Press = -1.22885026263348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -9541.3206 -9541.3206 -9615.4653 -9615.4653 286.94744 286.94744 23860.197 23860.197 726.80708 726.80708 48000 -9538.3489 -9538.3489 -9615.3296 -9615.3296 297.92333 297.92333 23889.11 23889.11 -1163.6649 -1163.6649 Loop time of 37.4465 on 1 procs for 1000 steps with 2000 atoms Performance: 2.307 ns/day, 10.402 hours/ns, 26.705 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.1 | 37.1 | 37.1 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064212 | 0.064212 | 0.064212 | 0.0 | 0.17 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21036 | 0.21036 | 0.21036 | 0.0 | 0.56 Other | | 0.07156 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3849 ave 3849 max 3849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68852 ave 68852 max 68852 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137704 ave 137704 max 137704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137704 Ave neighs/atom = 68.852 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.187395429044, Press = -2.88017165523931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -9538.3489 -9538.3489 -9615.3296 -9615.3296 297.92333 297.92333 23889.11 23889.11 -1163.6649 -1163.6649 49000 -9542.1233 -9542.1233 -9615.5386 -9615.5386 284.12464 284.12464 23854.324 23854.324 1027.8416 1027.8416 Loop time of 37.1312 on 1 procs for 1000 steps with 2000 atoms Performance: 2.327 ns/day, 10.314 hours/ns, 26.932 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.885 | 36.885 | 36.885 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044342 | 0.044342 | 0.044342 | 0.0 | 0.12 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19049 | 0.19049 | 0.19049 | 0.0 | 0.51 Other | | 0.01166 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3847 ave 3847 max 3847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68697 ave 68697 max 68697 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137394 ave 137394 max 137394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137394 Ave neighs/atom = 68.697 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.235627549435, Press = -0.631789731243211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -9542.1233 -9542.1233 -9615.5386 -9615.5386 284.12464 284.12464 23854.324 23854.324 1027.8416 1027.8416 50000 -9543.0346 -9543.0346 -9617.8152 -9617.8152 289.4086 289.4086 23881.971 23881.971 -1476.5851 -1476.5851 Loop time of 37.0267 on 1 procs for 1000 steps with 2000 atoms Performance: 2.333 ns/day, 10.285 hours/ns, 27.008 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.8 | 36.8 | 36.8 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1043 | 0.1043 | 0.1043 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11046 | 0.11046 | 0.11046 | 0.0 | 0.30 Other | | 0.01165 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68890 ave 68890 max 68890 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137780 ave 137780 max 137780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137780 Ave neighs/atom = 68.89 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.254962167516, Press = -2.55259303463487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -9543.0346 -9543.0346 -9617.8152 -9617.8152 289.4086 289.4086 23881.971 23881.971 -1476.5851 -1476.5851 51000 -9540.2897 -9540.2897 -9614.864 -9614.864 288.61052 288.61052 23868.199 23868.199 -412.73392 -412.73392 Loop time of 36.788 on 1 procs for 1000 steps with 2000 atoms Performance: 2.349 ns/day, 10.219 hours/ns, 27.183 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.563 | 36.563 | 36.563 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024299 | 0.024299 | 0.024299 | 0.0 | 0.07 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16963 | 0.16963 | 0.16963 | 0.0 | 0.46 Other | | 0.03149 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3844 ave 3844 max 3844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68720 ave 68720 max 68720 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137440 ave 137440 max 137440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137440 Ave neighs/atom = 68.72 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.206165242515, Press = -0.45129318477258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -9540.2897 -9540.2897 -9614.864 -9614.864 288.61052 288.61052 23868.199 23868.199 -412.73392 -412.73392 52000 -9544.732 -9544.732 -9618.4849 -9618.4849 285.43119 285.43119 23898.677 23898.677 -2535.7788 -2535.7788 Loop time of 36.7372 on 1 procs for 1000 steps with 2000 atoms Performance: 2.352 ns/day, 10.205 hours/ns, 27.220 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.428 | 36.428 | 36.428 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024235 | 0.024235 | 0.024235 | 0.0 | 0.07 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25349 | 0.25349 | 0.25349 | 0.0 | 0.69 Other | | 0.03171 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3847 ave 3847 max 3847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68792 ave 68792 max 68792 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137584 ave 137584 max 137584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137584 Ave neighs/atom = 68.792 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.187545378132, Press = -1.00230616110694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -9544.732 -9544.732 -9618.4849 -9618.4849 285.43119 285.43119 23898.677 23898.677 -2535.7788 -2535.7788 53000 -9542.5789 -9542.5789 -9618.4976 -9618.4976 293.81296 293.81296 23825.322 23825.322 3307.3313 3307.3313 Loop time of 36.6218 on 1 procs for 1000 steps with 2000 atoms Performance: 2.359 ns/day, 10.173 hours/ns, 27.306 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.396 | 36.396 | 36.396 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024079 | 0.024079 | 0.024079 | 0.0 | 0.07 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17021 | 0.17021 | 0.17021 | 0.0 | 0.46 Other | | 0.0317 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3846 ave 3846 max 3846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68683 ave 68683 max 68683 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137366 ave 137366 max 137366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137366 Ave neighs/atom = 68.683 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.197985244344, Press = -2.92147244857179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -9542.5789 -9542.5789 -9618.4976 -9618.4976 293.81296 293.81296 23825.322 23825.322 3307.3313 3307.3313 54000 -9545.1148 -9545.1148 -9620.1073 -9620.1073 290.22859 290.22859 23881.76 23881.76 -805.69144 -805.69144 Loop time of 35.1935 on 1 procs for 1000 steps with 2000 atoms Performance: 2.455 ns/day, 9.776 hours/ns, 28.414 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.027 | 35.027 | 35.027 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044453 | 0.044453 | 0.044453 | 0.0 | 0.13 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11004 | 0.11004 | 0.11004 | 0.0 | 0.31 Other | | 0.0115 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3859 ave 3859 max 3859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68966 ave 68966 max 68966 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137932 ave 137932 max 137932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137932 Ave neighs/atom = 68.966 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.199020272422, Press = 0.254011986537197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -9545.1148 -9545.1148 -9620.1073 -9620.1073 290.22859 290.22859 23881.76 23881.76 -805.69144 -805.69144 55000 -9539.1059 -9539.1059 -9617.1239 -9617.1239 301.93772 301.93772 23902.391 23902.391 -1899.796 -1899.796 Loop time of 33.5014 on 1 procs for 1000 steps with 2000 atoms Performance: 2.579 ns/day, 9.306 hours/ns, 29.850 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.295 | 33.295 | 33.295 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024403 | 0.024403 | 0.024403 | 0.0 | 0.07 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15015 | 0.15015 | 0.15015 | 0.0 | 0.45 Other | | 0.03154 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3854 ave 3854 max 3854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68818 ave 68818 max 68818 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137636 ave 137636 max 137636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137636 Ave neighs/atom = 68.818 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.254192275405, Press = -0.954102510429547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -9539.1059 -9539.1059 -9617.1239 -9617.1239 301.93772 301.93772 23902.391 23902.391 -1899.796 -1899.796 56000 -9544.6699 -9544.6699 -9621.0353 -9621.0353 295.54189 295.54189 23853.817 23853.817 1277.17 1277.17 Loop time of 33.5266 on 1 procs for 1000 steps with 2000 atoms Performance: 2.577 ns/day, 9.313 hours/ns, 29.827 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.319 | 33.319 | 33.319 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04456 | 0.04456 | 0.04456 | 0.0 | 0.13 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13081 | 0.13081 | 0.13081 | 0.0 | 0.39 Other | | 0.03172 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3839 ave 3839 max 3839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68704 ave 68704 max 68704 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137408 ave 137408 max 137408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137408 Ave neighs/atom = 68.704 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.277116213191, Press = -1.0612479287099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -9544.6699 -9544.6699 -9621.0353 -9621.0353 295.54189 295.54189 23853.817 23853.817 1277.17 1277.17 57000 -9548.498 -9548.498 -9623.2943 -9623.2943 289.4694 289.4694 23879.979 23879.979 -1620.2785 -1620.2785 Loop time of 31.3925 on 1 procs for 1000 steps with 2000 atoms Performance: 2.752 ns/day, 8.720 hours/ns, 31.855 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.207 | 31.207 | 31.207 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024383 | 0.024383 | 0.024383 | 0.0 | 0.08 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14971 | 0.14971 | 0.14971 | 0.0 | 0.48 Other | | 0.01162 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3858 ave 3858 max 3858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68936 ave 68936 max 68936 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137872 ave 137872 max 137872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137872 Ave neighs/atom = 68.936 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.320517860529, Press = -0.6830736826931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -9548.498 -9548.498 -9623.2943 -9623.2943 289.4694 289.4694 23879.979 23879.979 -1620.2785 -1620.2785 58000 -9546.5606 -9546.5606 -9624.7533 -9624.7533 302.61356 302.61356 23846.567 23846.567 1622.4333 1622.4333 Loop time of 35.9357 on 1 procs for 1000 steps with 2000 atoms Performance: 2.404 ns/day, 9.982 hours/ns, 27.827 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.729 | 35.729 | 35.729 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044251 | 0.044251 | 0.044251 | 0.0 | 0.12 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13052 | 0.13052 | 0.13052 | 0.0 | 0.36 Other | | 0.03169 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3849 ave 3849 max 3849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68760 ave 68760 max 68760 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137520 ave 137520 max 137520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137520 Ave neighs/atom = 68.76 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.317096916437, Press = -1.40815489100982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -9546.5606 -9546.5606 -9624.7533 -9624.7533 302.61356 302.61356 23846.567 23846.567 1622.4333 1622.4333 59000 -9551.0118 -9551.0118 -9624.4835 -9624.4835 284.34305 284.34305 23843.22 23843.22 1798.8751 1798.8751 Loop time of 32.0462 on 1 procs for 1000 steps with 2000 atoms Performance: 2.696 ns/day, 8.902 hours/ns, 31.205 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.84 | 31.84 | 31.84 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064516 | 0.064516 | 0.064516 | 0.0 | 0.20 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12985 | 0.12985 | 0.12985 | 0.0 | 0.41 Other | | 0.01171 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3836 ave 3836 max 3836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68903 ave 68903 max 68903 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137806 ave 137806 max 137806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137806 Ave neighs/atom = 68.903 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.269783876257, Press = -0.716522810881407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -9551.0118 -9551.0118 -9624.4835 -9624.4835 284.34305 284.34305 23843.22 23843.22 1798.8751 1798.8751 60000 -9548.5385 -9548.5385 -9622.5072 -9622.5072 286.26652 286.26652 23876.827 23876.827 -958.80924 -958.80924 Loop time of 33.1614 on 1 procs for 1000 steps with 2000 atoms Performance: 2.605 ns/day, 9.212 hours/ns, 30.156 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.915 | 32.915 | 32.915 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044336 | 0.044336 | 0.044336 | 0.0 | 0.13 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17051 | 0.17051 | 0.17051 | 0.0 | 0.51 Other | | 0.03157 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3835 ave 3835 max 3835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68968 ave 68968 max 68968 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137936 ave 137936 max 137936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137936 Ave neighs/atom = 68.968 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.277251570568, Press = -1.98227974637642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -9548.5385 -9548.5385 -9622.5072 -9622.5072 286.26652 286.26652 23876.827 23876.827 -958.80924 -958.80924 61000 -9546.9276 -9546.9276 -9623.2028 -9623.2028 295.19288 295.19288 23885.31 23885.31 -1026.6178 -1026.6178 Loop time of 31.3842 on 1 procs for 1000 steps with 2000 atoms Performance: 2.753 ns/day, 8.718 hours/ns, 31.863 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.185 | 31.185 | 31.185 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037638 | 0.037638 | 0.037638 | 0.0 | 0.12 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14964 | 0.14964 | 0.14964 | 0.0 | 0.48 Other | | 0.01152 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3831 ave 3831 max 3831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68798 ave 68798 max 68798 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137596 ave 137596 max 137596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137596 Ave neighs/atom = 68.798 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.247148476419, Press = -1.17166222121925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -9546.9276 -9546.9276 -9623.2028 -9623.2028 295.19288 295.19288 23885.31 23885.31 -1026.6178 -1026.6178 62000 -9551.2395 -9551.2395 -9625.4968 -9625.4968 287.38334 287.38334 23815.511 23815.511 4216.3815 4216.3815 Loop time of 36.3656 on 1 procs for 1000 steps with 2000 atoms Performance: 2.376 ns/day, 10.102 hours/ns, 27.499 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.048 | 36.048 | 36.048 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063622 | 0.063622 | 0.063622 | 0.0 | 0.17 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23966 | 0.23966 | 0.23966 | 0.0 | 0.66 Other | | 0.01388 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3840 ave 3840 max 3840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68849 ave 68849 max 68849 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137698 ave 137698 max 137698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137698 Ave neighs/atom = 68.849 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.20906899584, Press = -1.74916842388494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -9551.2395 -9551.2395 -9625.4968 -9625.4968 287.38334 287.38334 23815.511 23815.511 4216.3815 4216.3815 63000 -9549.7493 -9549.7493 -9623.4211 -9623.4211 285.11741 285.11741 23870.49 23870.49 175.07996 175.07996 Loop time of 36.4514 on 1 procs for 1000 steps with 2000 atoms Performance: 2.370 ns/day, 10.125 hours/ns, 27.434 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.206 | 36.206 | 36.206 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083841 | 0.083841 | 0.083841 | 0.0 | 0.23 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1302 | 0.1302 | 0.1302 | 0.0 | 0.36 Other | | 0.03153 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3849 ave 3849 max 3849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69072 ave 69072 max 69072 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138144 ave 138144 max 138144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138144 Ave neighs/atom = 69.072 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.216787482965, Press = -1.15759324007721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -9549.7493 -9549.7493 -9623.4211 -9623.4211 285.11741 285.11741 23870.49 23870.49 175.07996 175.07996 64000 -9546.2918 -9546.2918 -9624.4117 -9624.4117 302.33189 302.33189 23881.961 23881.961 -502.69837 -502.69837 Loop time of 36.5547 on 1 procs for 1000 steps with 2000 atoms Performance: 2.364 ns/day, 10.154 hours/ns, 27.356 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.248 | 36.248 | 36.248 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12388 | 0.12388 | 0.12388 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15064 | 0.15064 | 0.15064 | 0.0 | 0.41 Other | | 0.03176 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3828 ave 3828 max 3828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68909 ave 68909 max 68909 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137818 ave 137818 max 137818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137818 Ave neighs/atom = 68.909 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.259188385018, Press = -1.54857448350306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -9546.2918 -9546.2918 -9624.4117 -9624.4117 302.33189 302.33189 23881.961 23881.961 -502.69837 -502.69837 65000 -9550.1088 -9550.1088 -9626.7285 -9626.7285 296.5264 296.5264 23846.099 23846.099 1459.1567 1459.1567 Loop time of 36.6401 on 1 procs for 1000 steps with 2000 atoms Performance: 2.358 ns/day, 10.178 hours/ns, 27.293 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.374 | 36.374 | 36.374 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043781 | 0.043781 | 0.043781 | 0.0 | 0.12 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17035 | 0.17035 | 0.17035 | 0.0 | 0.46 Other | | 0.05153 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3827 ave 3827 max 3827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68869 ave 68869 max 68869 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137738 ave 137738 max 137738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137738 Ave neighs/atom = 68.869 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.272196425383, Press = -1.2743060621434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -9550.1088 -9550.1088 -9626.7285 -9626.7285 296.5264 296.5264 23846.099 23846.099 1459.1567 1459.1567 66000 -9552.8707 -9552.8707 -9626.6012 -9626.6012 285.34479 285.34479 23901.354 23901.354 -2676.0798 -2676.0798 Loop time of 36.5576 on 1 procs for 1000 steps with 2000 atoms Performance: 2.363 ns/day, 10.155 hours/ns, 27.354 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.362 | 36.362 | 36.362 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033984 | 0.033984 | 0.033984 | 0.0 | 0.09 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.15039 | 0.15039 | 0.15039 | 0.0 | 0.41 Other | | 0.01128 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3822 ave 3822 max 3822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68998 ave 68998 max 68998 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137996 ave 137996 max 137996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137996 Ave neighs/atom = 68.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.313557914106, Press = -1.06334811187475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -9552.8707 -9552.8707 -9626.6012 -9626.6012 285.34479 285.34479 23901.354 23901.354 -2676.0798 -2676.0798 67000 -9553.3532 -9553.3532 -9626.8434 -9626.8434 284.41483 284.41483 23843.024 23843.024 2168.7172 2168.7172 Loop time of 36.3993 on 1 procs for 1000 steps with 2000 atoms Performance: 2.374 ns/day, 10.111 hours/ns, 27.473 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.074 | 36.074 | 36.074 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083591 | 0.083591 | 0.083591 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23044 | 0.23044 | 0.23044 | 0.0 | 0.63 Other | | 0.01157 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68756 ave 68756 max 68756 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137512 ave 137512 max 137512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137512 Ave neighs/atom = 68.756 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.306953924908, Press = -1.54444437755048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -9553.3532 -9553.3532 -9626.8434 -9626.8434 284.41483 284.41483 23843.024 23843.024 2168.7172 2168.7172 68000 -9551.8639 -9551.8639 -9628.1512 -9628.1512 295.23949 295.23949 23884.144 23884.144 -2069.0954 -2069.0954 Loop time of 36.4835 on 1 procs for 1000 steps with 2000 atoms Performance: 2.368 ns/day, 10.134 hours/ns, 27.410 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.138 | 36.138 | 36.138 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043752 | 0.043752 | 0.043752 | 0.0 | 0.12 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21028 | 0.21028 | 0.21028 | 0.0 | 0.58 Other | | 0.09146 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3825 ave 3825 max 3825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68988 ave 68988 max 68988 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137976 ave 137976 max 137976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137976 Ave neighs/atom = 68.988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.263551569286, Press = -0.415053850700947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -9551.8639 -9551.8639 -9628.1512 -9628.1512 295.23949 295.23949 23884.144 23884.144 -2069.0954 -2069.0954 69000 -9557.1599 -9557.1599 -9632.4669 -9632.4669 291.44594 291.44594 23826.325 23826.325 2487.2393 2487.2393 Loop time of 36.3296 on 1 procs for 1000 steps with 2000 atoms Performance: 2.378 ns/day, 10.092 hours/ns, 27.526 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.035 | 36.035 | 36.035 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043668 | 0.043668 | 0.043668 | 0.0 | 0.12 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23987 | 0.23987 | 0.23987 | 0.0 | 0.66 Other | | 0.01133 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3822 ave 3822 max 3822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68863 ave 68863 max 68863 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137726 ave 137726 max 137726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137726 Ave neighs/atom = 68.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.238474474669, Press = -2.96020168278897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.5 | 11.5 | 11.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -9557.1599 -9557.1599 -9632.4669 -9632.4669 291.44594 291.44594 23826.325 23826.325 2487.2393 2487.2393 70000 -9551.8259 -9551.8259 -9628.3227 -9628.3227 296.05065 296.05065 23874.686 23874.686 -1062.3662 -1062.3662 Loop time of 36.6166 on 1 procs for 1000 steps with 2000 atoms Performance: 2.360 ns/day, 10.171 hours/ns, 27.310 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.392 | 36.392 | 36.392 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023688 | 0.023688 | 0.023688 | 0.0 | 0.06 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14965 | 0.14965 | 0.14965 | 0.0 | 0.41 Other | | 0.05134 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69097 ave 69097 max 69097 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138194 ave 138194 max 138194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138194 Ave neighs/atom = 69.097 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 23874.6072053448 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0