# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.158251941204071*${_u_distance} variable latticeconst_converted equal 3.158251941204071*1 lattice bcc ${latticeconst_converted} lattice bcc 3.15825194120407 Lattice spacing in x,y,z = 3.15825 3.15825 3.15825 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.5825 31.5825 31.5825) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000221014 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Mo__MO_228581001644_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Mo mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31502.1587150471 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31502.1587150471/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31502.1587150471/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31502.1587150471/(1*1*${_u_distance}) variable V0_metal equal 31502.1587150471/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31502.1587150471*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31502.1587150471 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -12674.08 -12674.08 -12760.163 -12760.163 333.15 333.15 31502.159 31502.159 2918.8155 2918.8155 1000 -12588.031 -12588.031 -12675.454 -12675.454 338.3391 338.3391 31732.23 31732.23 -4148.0283 -4148.0283 Loop time of 11.5319 on 1 procs for 1000 steps with 2000 atoms Performance: 7.492 ns/day, 3.203 hours/ns, 86.716 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.246 | 11.246 | 11.246 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052609 | 0.052609 | 0.052609 | 0.0 | 0.46 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.19047 | 0.19047 | 0.19047 | 0.0 | 1.65 Other | | 0.04232 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12588.031 -12588.031 -12675.454 -12675.454 338.3391 338.3391 31732.23 31732.23 -4148.0283 -4148.0283 2000 -12585.076 -12585.076 -12671.56 -12671.56 334.69917 334.69917 31659.406 31659.406 3046.1379 3046.1379 Loop time of 12.4528 on 1 procs for 1000 steps with 2000 atoms Performance: 6.938 ns/day, 3.459 hours/ns, 80.303 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.088 | 12.088 | 12.088 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16089 | 0.16089 | 0.16089 | 0.0 | 1.29 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.16131 | 0.16131 | 0.16131 | 0.0 | 1.30 Other | | 0.04239 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334314 ave 334314 max 334314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334314 Ave neighs/atom = 167.157 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12585.076 -12585.076 -12671.56 -12671.56 334.69917 334.69917 31659.406 31659.406 3046.1379 3046.1379 3000 -12590.492 -12590.492 -12674.553 -12674.553 325.32344 325.32344 31696.308 31696.308 -1210.6061 -1210.6061 Loop time of 12.1036 on 1 procs for 1000 steps with 2000 atoms Performance: 7.138 ns/day, 3.362 hours/ns, 82.620 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.767 | 11.767 | 11.767 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092883 | 0.092883 | 0.092883 | 0.0 | 0.77 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20143 | 0.20143 | 0.20143 | 0.0 | 1.66 Other | | 0.04192 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334188 ave 334188 max 334188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334188 Ave neighs/atom = 167.094 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -12590.492 -12590.492 -12674.553 -12674.553 325.32344 325.32344 31696.308 31696.308 -1210.6061 -1210.6061 4000 -12584.824 -12584.824 -12672.945 -12672.945 341.03716 341.03716 31676.374 31676.374 1074.3786 1074.3786 Loop time of 12.3075 on 1 procs for 1000 steps with 2000 atoms Performance: 7.020 ns/day, 3.419 hours/ns, 81.251 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.021 | 12.021 | 12.021 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072981 | 0.072981 | 0.072981 | 0.0 | 0.59 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1817 | 0.1817 | 0.1817 | 0.0 | 1.48 Other | | 0.03198 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335282 ave 335282 max 335282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335282 Ave neighs/atom = 167.641 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -12584.824 -12584.824 -12672.945 -12672.945 341.03716 341.03716 31676.374 31676.374 1074.3786 1074.3786 5000 -12589.21 -12589.21 -12673.112 -12673.112 324.70843 324.70843 31709.256 31709.256 -2002.8642 -2002.8642 Loop time of 12.7143 on 1 procs for 1000 steps with 2000 atoms Performance: 6.796 ns/day, 3.532 hours/ns, 78.652 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.269 | 12.269 | 12.269 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13251 | 0.13251 | 0.13251 | 0.0 | 1.04 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.28141 | 0.28141 | 0.28141 | 0.0 | 2.21 Other | | 0.03175 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334952 ave 334952 max 334952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334952 Ave neighs/atom = 167.476 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 327.44393395383, Press = 45.8701137403491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -12589.21 -12589.21 -12673.112 -12673.112 324.70843 324.70843 31709.256 31709.256 -2002.8642 -2002.8642 6000 -12590.612 -12590.612 -12674.456 -12674.456 324.4861 324.4861 31636.641 31636.641 3951.0157 3951.0157 Loop time of 12.155 on 1 procs for 1000 steps with 2000 atoms Performance: 7.108 ns/day, 3.376 hours/ns, 82.271 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.784 | 11.784 | 11.784 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094354 | 0.094354 | 0.094354 | 0.0 | 0.78 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20467 | 0.20467 | 0.20467 | 0.0 | 1.68 Other | | 0.0719 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334730 ave 334730 max 334730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334730 Ave neighs/atom = 167.365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.925026394863, Press = 91.8188223849054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -12590.612 -12590.612 -12674.456 -12674.456 324.4861 324.4861 31636.641 31636.641 3951.0157 3951.0157 7000 -12585.625 -12585.625 -12671.138 -12671.138 330.94573 330.94573 31725.716 31725.716 -2840.0117 -2840.0117 Loop time of 11.2783 on 1 procs for 1000 steps with 2000 atoms Performance: 7.661 ns/day, 3.133 hours/ns, 88.666 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.948 | 10.948 | 10.948 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052919 | 0.052919 | 0.052919 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2249 | 0.2249 | 0.2249 | 0.0 | 1.99 Other | | 0.05198 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335276 ave 335276 max 335276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335276 Ave neighs/atom = 167.638 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.519975401748, Press = 6.31697396241788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -12585.625 -12585.625 -12671.138 -12671.138 330.94573 330.94573 31725.716 31725.716 -2840.0117 -2840.0117 8000 -12588.323 -12588.323 -12675.683 -12675.683 338.09568 338.09568 31662.433 31662.433 1618.8792 1618.8792 Loop time of 13.986 on 1 procs for 1000 steps with 2000 atoms Performance: 6.178 ns/day, 3.885 hours/ns, 71.500 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.616 | 13.616 | 13.616 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092705 | 0.092705 | 0.092705 | 0.0 | 0.66 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22535 | 0.22535 | 0.22535 | 0.0 | 1.61 Other | | 0.05184 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333960 ave 333960 max 333960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333960 Ave neighs/atom = 166.98 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.885036408338, Press = 20.5017226661131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -12588.323 -12588.323 -12675.683 -12675.683 338.09568 338.09568 31662.433 31662.433 1618.8792 1618.8792 9000 -12584.317 -12584.317 -12671.63 -12671.63 337.91091 337.91091 31703.899 31703.899 -1419.3457 -1419.3457 Loop time of 14.2239 on 1 procs for 1000 steps with 2000 atoms Performance: 6.074 ns/day, 3.951 hours/ns, 70.304 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.894 | 13.894 | 13.894 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094231 | 0.094231 | 0.094231 | 0.0 | 0.66 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22421 | 0.22421 | 0.22421 | 0.0 | 1.58 Other | | 0.01179 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335394 ave 335394 max 335394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335394 Ave neighs/atom = 167.697 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.749480318489, Press = 3.56654774228228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -12584.317 -12584.317 -12671.63 -12671.63 337.91091 337.91091 31703.899 31703.899 -1419.3457 -1419.3457 10000 -12588.611 -12588.611 -12672.769 -12672.769 325.69969 325.69969 31666.688 31666.688 1581.3265 1581.3265 Loop time of 14.5141 on 1 procs for 1000 steps with 2000 atoms Performance: 5.953 ns/day, 4.032 hours/ns, 68.898 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.174 | 14.174 | 14.174 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13325 | 0.13325 | 0.13325 | 0.0 | 0.92 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16483 | 0.16483 | 0.16483 | 0.0 | 1.14 Other | | 0.04175 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335184 ave 335184 max 335184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335184 Ave neighs/atom = 167.592 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.029091570566, Press = 14.9977863039692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -12588.611 -12588.611 -12672.769 -12672.769 325.69969 325.69969 31666.688 31666.688 1581.3265 1581.3265 11000 -12585.68 -12585.68 -12672.941 -12672.941 337.70859 337.70859 31707.74 31707.74 -2057.199 -2057.199 Loop time of 14.2202 on 1 procs for 1000 steps with 2000 atoms Performance: 6.076 ns/day, 3.950 hours/ns, 70.322 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.891 | 13.891 | 13.891 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092794 | 0.092794 | 0.092794 | 0.0 | 0.65 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22485 | 0.22485 | 0.22485 | 0.0 | 1.58 Other | | 0.01185 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335356 ave 335356 max 335356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335356 Ave neighs/atom = 167.678 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.69918697475, Press = 2.03112472319209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -12585.68 -12585.68 -12672.941 -12672.941 337.70859 337.70859 31707.74 31707.74 -2057.199 -2057.199 12000 -12586.304 -12586.304 -12674.904 -12674.904 342.89274 342.89274 31653.67 31653.67 2666.9258 2666.9258 Loop time of 14.3493 on 1 procs for 1000 steps with 2000 atoms Performance: 6.021 ns/day, 3.986 hours/ns, 69.690 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.004 | 14.004 | 14.004 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052504 | 0.052504 | 0.052504 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22089 | 0.22089 | 0.22089 | 0.0 | 1.54 Other | | 0.07171 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335438 ave 335438 max 335438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335438 Ave neighs/atom = 167.719 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.654852767717, Press = 18.2981809155453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -12586.304 -12586.304 -12674.904 -12674.904 342.89274 342.89274 31653.67 31653.67 2666.9258 2666.9258 13000 -12587.231 -12587.231 -12673.383 -12673.383 333.4157 333.4157 31710.249 31710.249 -2554.3374 -2554.3374 Loop time of 14.2196 on 1 procs for 1000 steps with 2000 atoms Performance: 6.076 ns/day, 3.950 hours/ns, 70.325 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.909 | 13.909 | 13.909 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053175 | 0.053175 | 0.053175 | 0.0 | 0.37 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.24557 | 0.24557 | 0.24557 | 0.0 | 1.73 Other | | 0.0118 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335128 ave 335128 max 335128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335128 Ave neighs/atom = 167.564 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.068122080452, Press = -2.75817353526574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -12587.231 -12587.231 -12673.383 -12673.383 333.4157 333.4157 31710.249 31710.249 -2554.3374 -2554.3374 14000 -12584.717 -12584.717 -12671.863 -12671.863 337.26386 337.26386 31668.497 31668.497 1367.1567 1367.1567 Loop time of 13.9939 on 1 procs for 1000 steps with 2000 atoms Performance: 6.174 ns/day, 3.887 hours/ns, 71.459 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.626 | 13.626 | 13.626 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072606 | 0.072606 | 0.072606 | 0.0 | 0.52 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.26407 | 0.26407 | 0.26407 | 0.0 | 1.89 Other | | 0.03171 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335520 ave 335520 max 335520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335520 Ave neighs/atom = 167.76 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.051725363501, Press = 10.331143695874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -12584.717 -12584.717 -12671.863 -12671.863 337.26386 337.26386 31668.497 31668.497 1367.1567 1367.1567 15000 -12588.646 -12588.646 -12673.983 -12673.983 330.26266 330.26266 31683.683 31683.683 -129.27785 -129.27785 Loop time of 13.9775 on 1 procs for 1000 steps with 2000 atoms Performance: 6.181 ns/day, 3.883 hours/ns, 71.544 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.646 | 13.646 | 13.646 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092669 | 0.092669 | 0.092669 | 0.0 | 0.66 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22742 | 0.22742 | 0.22742 | 0.0 | 1.63 Other | | 0.01181 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335748 ave 335748 max 335748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335748 Ave neighs/atom = 167.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.844697611412, Press = 2.94684673173122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -12588.646 -12588.646 -12673.983 -12673.983 330.26266 330.26266 31683.683 31683.683 -129.27785 -129.27785 16000 -12587.827 -12587.827 -12673.86 -12673.86 332.95736 332.95736 31674.484 31674.484 635.29117 635.29117 Loop time of 14.0691 on 1 procs for 1000 steps with 2000 atoms Performance: 6.141 ns/day, 3.908 hours/ns, 71.078 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.781 | 13.781 | 13.781 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032419 | 0.032419 | 0.032419 | 0.0 | 0.23 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2437 | 0.2437 | 0.2437 | 0.0 | 1.73 Other | | 0.01171 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335452 ave 335452 max 335452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335452 Ave neighs/atom = 167.726 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.762539056231, Press = 7.71202880345454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -12587.827 -12587.827 -12673.86 -12673.86 332.95736 332.95736 31674.484 31674.484 635.29117 635.29117 17000 -12585.396 -12585.396 -12672.782 -12672.782 338.19522 338.19522 31686.829 31686.829 -323.79529 -323.79529 Loop time of 13.7929 on 1 procs for 1000 steps with 2000 atoms Performance: 6.264 ns/day, 3.831 hours/ns, 72.501 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.403 | 13.403 | 13.403 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093119 | 0.093119 | 0.093119 | 0.0 | 0.68 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28455 | 0.28455 | 0.28455 | 0.0 | 2.06 Other | | 0.01177 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335594 ave 335594 max 335594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335594 Ave neighs/atom = 167.797 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.620715034363, Press = 0.674766637401402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -12585.396 -12585.396 -12672.782 -12672.782 338.19522 338.19522 31686.829 31686.829 -323.79529 -323.79529 18000 -12589.481 -12589.481 -12674.04 -12674.04 327.25234 327.25234 31682.342 31682.342 -225.08218 -225.08218 Loop time of 13.5502 on 1 procs for 1000 steps with 2000 atoms Performance: 6.376 ns/day, 3.764 hours/ns, 73.799 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.322 | 13.322 | 13.322 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09283 | 0.09283 | 0.09283 | 0.0 | 0.69 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12388 | 0.12388 | 0.12388 | 0.0 | 0.91 Other | | 0.01164 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335626 ave 335626 max 335626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335626 Ave neighs/atom = 167.813 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.519381993368, Press = 11.7756162328049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -12589.481 -12589.481 -12674.04 -12674.04 327.25234 327.25234 31682.342 31682.342 -225.08218 -225.08218 19000 -12589.228 -12589.228 -12675.038 -12675.038 332.09352 332.09352 31682.864 31682.864 -521.29969 -521.29969 Loop time of 13.9416 on 1 procs for 1000 steps with 2000 atoms Performance: 6.197 ns/day, 3.873 hours/ns, 71.728 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.573 | 13.573 | 13.573 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11282 | 0.11282 | 0.11282 | 0.0 | 0.81 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20402 | 0.20402 | 0.20402 | 0.0 | 1.46 Other | | 0.05187 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335666 ave 335666 max 335666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335666 Ave neighs/atom = 167.833 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.359180197575, Press = -0.676157368927005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -12589.228 -12589.228 -12675.038 -12675.038 332.09352 332.09352 31682.864 31682.864 -521.29969 -521.29969 20000 -12585.071 -12585.071 -12672.126 -12672.126 336.91243 336.91243 31687.719 31687.719 -498.22309 -498.22309 Loop time of 14.1894 on 1 procs for 1000 steps with 2000 atoms Performance: 6.089 ns/day, 3.942 hours/ns, 70.475 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.76 | 13.76 | 13.76 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072737 | 0.072737 | 0.072737 | 0.0 | 0.51 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.32458 | 0.32458 | 0.32458 | 0.0 | 2.29 Other | | 0.03197 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335644 ave 335644 max 335644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335644 Ave neighs/atom = 167.822 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.32808821234, Press = 6.44531983466965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -12585.071 -12585.071 -12672.126 -12672.126 336.91243 336.91243 31687.719 31687.719 -498.22309 -498.22309 21000 -12584.173 -12584.173 -12672.136 -12672.136 340.42795 340.42795 31679.37 31679.37 444.11795 444.11795 Loop time of 13.2892 on 1 procs for 1000 steps with 2000 atoms Performance: 6.502 ns/day, 3.691 hours/ns, 75.249 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.981 | 12.981 | 12.981 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092722 | 0.092722 | 0.092722 | 0.0 | 0.70 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20347 | 0.20347 | 0.20347 | 0.0 | 1.53 Other | | 0.01169 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335658 ave 335658 max 335658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335658 Ave neighs/atom = 167.829 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.307081048365, Press = 0.649157953938299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -12584.173 -12584.173 -12672.136 -12672.136 340.42795 340.42795 31679.37 31679.37 444.11795 444.11795 22000 -12586.841 -12586.841 -12673.382 -12673.382 334.9232 334.9232 31700.781 31700.781 -1719.1778 -1719.1778 Loop time of 13.1331 on 1 procs for 1000 steps with 2000 atoms Performance: 6.579 ns/day, 3.648 hours/ns, 76.143 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.885 | 12.885 | 12.885 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092513 | 0.092513 | 0.092513 | 0.0 | 0.70 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.12341 | 0.12341 | 0.12341 | 0.0 | 0.94 Other | | 0.03177 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335538 ave 335538 max 335538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335538 Ave neighs/atom = 167.769 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.504678273097, Press = 5.17490719650232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -12586.841 -12586.841 -12673.382 -12673.382 334.9232 334.9232 31700.781 31700.781 -1719.1778 -1719.1778 23000 -12586.4 -12586.4 -12674.953 -12674.953 342.71033 342.71033 31651.248 31651.248 2454.1711 2454.1711 Loop time of 12.5379 on 1 procs for 1000 steps with 2000 atoms Performance: 6.891 ns/day, 3.483 hours/ns, 79.758 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.21 | 12.21 | 12.21 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092415 | 0.092415 | 0.092415 | 0.0 | 0.74 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20356 | 0.20356 | 0.20356 | 0.0 | 1.62 Other | | 0.03178 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335620 ave 335620 max 335620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335620 Ave neighs/atom = 167.81 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.472764578087, Press = 1.3403100886222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -12586.4 -12586.4 -12674.953 -12674.953 342.71033 342.71033 31651.248 31651.248 2454.1711 2454.1711 24000 -12587.071 -12587.071 -12672.698 -12672.698 331.38728 331.38728 31742.204 31742.204 -5035.7584 -5035.7584 Loop time of 13.5667 on 1 procs for 1000 steps with 2000 atoms Performance: 6.369 ns/day, 3.769 hours/ns, 73.710 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.178 | 13.178 | 13.178 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073062 | 0.073062 | 0.073062 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2642 | 0.2642 | 0.2642 | 0.0 | 1.95 Other | | 0.05182 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335680 ave 335680 max 335680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335680 Ave neighs/atom = 167.84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.644277693258, Press = 7.21190212038531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -12587.071 -12587.071 -12672.698 -12672.698 331.38728 331.38728 31742.204 31742.204 -5035.7584 -5035.7584 25000 -12583.825 -12583.825 -12672.771 -12672.771 344.22841 344.22841 31652.815 31652.815 2699.1102 2699.1102 Loop time of 12.3434 on 1 procs for 1000 steps with 2000 atoms Performance: 7.000 ns/day, 3.429 hours/ns, 81.015 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.957 | 11.957 | 11.957 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092025 | 0.092025 | 0.092025 | 0.0 | 0.75 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24254 | 0.24254 | 0.24254 | 0.0 | 1.96 Other | | 0.05142 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335106 ave 335106 max 335106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335106 Ave neighs/atom = 167.553 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.654989490696, Press = 1.44262311565224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -12583.825 -12583.825 -12672.771 -12672.771 344.22841 344.22841 31652.815 31652.815 2699.1102 2699.1102 26000 -12587.612 -12587.612 -12671.57 -12671.57 324.92635 324.92635 31713.344 31713.344 -2287.2366 -2287.2366 Loop time of 11.5822 on 1 procs for 1000 steps with 2000 atoms Performance: 7.460 ns/day, 3.217 hours/ns, 86.340 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.241 | 11.241 | 11.241 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11482 | 0.11482 | 0.11482 | 0.0 | 0.99 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21472 | 0.21472 | 0.21472 | 0.0 | 1.85 Other | | 0.0118 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335688 ave 335688 max 335688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335688 Ave neighs/atom = 167.844 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.595982892547, Press = 3.77745270782607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -12587.612 -12587.612 -12671.57 -12671.57 324.92635 324.92635 31713.344 31713.344 -2287.2366 -2287.2366 27000 -12588.308 -12588.308 -12673.034 -12673.034 327.90144 327.90144 31653.448 31653.448 2601.6124 2601.6124 Loop time of 11.5791 on 1 procs for 1000 steps with 2000 atoms Performance: 7.462 ns/day, 3.216 hours/ns, 86.362 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.272 | 11.272 | 11.272 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072083 | 0.072083 | 0.072083 | 0.0 | 0.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18304 | 0.18304 | 0.18304 | 0.0 | 1.58 Other | | 0.05169 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335122 ave 335122 max 335122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335122 Ave neighs/atom = 167.561 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.466153892541, Press = 3.40346716221984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -12588.308 -12588.308 -12673.034 -12673.034 327.90144 327.90144 31653.448 31653.448 2601.6124 2601.6124 28000 -12587.223 -12587.223 -12672.749 -12672.749 330.99529 330.99529 31706.158 31706.158 -1832.1765 -1832.1765 Loop time of 11.1304 on 1 procs for 1000 steps with 2000 atoms Performance: 7.763 ns/day, 3.092 hours/ns, 89.844 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.832 | 10.832 | 10.832 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082877 | 0.082877 | 0.082877 | 0.0 | 0.74 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18388 | 0.18388 | 0.18388 | 0.0 | 1.65 Other | | 0.03151 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335534 ave 335534 max 335534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335534 Ave neighs/atom = 167.767 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.485758023222, Press = 2.78542993404439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -12587.223 -12587.223 -12672.749 -12672.749 330.99529 330.99529 31706.158 31706.158 -1832.1765 -1832.1765 29000 -12582.57 -12582.57 -12673.427 -12673.427 351.62521 351.62521 31658.659 31658.659 2247.916 2247.916 Loop time of 10.9187 on 1 procs for 1000 steps with 2000 atoms Performance: 7.913 ns/day, 3.033 hours/ns, 91.586 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.601 | 10.601 | 10.601 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092403 | 0.092403 | 0.092403 | 0.0 | 0.85 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19338 | 0.19338 | 0.19338 | 0.0 | 1.77 Other | | 0.03157 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335162 ave 335162 max 335162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335162 Ave neighs/atom = 167.581 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.527766711254, Press = 2.37913565723524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -12582.57 -12582.57 -12673.427 -12673.427 351.62521 351.62521 31658.659 31658.659 2247.916 2247.916 30000 -12588.283 -12588.283 -12674.41 -12674.41 333.32339 333.32339 31747.813 31747.813 -5622.0406 -5622.0406 Loop time of 11.4588 on 1 procs for 1000 steps with 2000 atoms Performance: 7.540 ns/day, 3.183 hours/ns, 87.269 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.052 | 11.052 | 11.052 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0924 | 0.0924 | 0.0924 | 0.0 | 0.81 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.28289 | 0.28289 | 0.28289 | 0.0 | 2.47 Other | | 0.03153 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335660 ave 335660 max 335660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335660 Ave neighs/atom = 167.83 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.580967262196, Press = 1.26727040224492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -12588.283 -12588.283 -12674.41 -12674.41 333.32339 333.32339 31747.813 31747.813 -5622.0406 -5622.0406 31000 -12583.67 -12583.67 -12672.134 -12672.134 342.36735 342.36735 31646.453 31646.453 3568.5077 3568.5077 Loop time of 10.9593 on 1 procs for 1000 steps with 2000 atoms Performance: 7.884 ns/day, 3.044 hours/ns, 91.247 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.532 | 10.532 | 10.532 | 0.0 | 96.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1124 | 0.1124 | 0.1124 | 0.0 | 1.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28346 | 0.28346 | 0.28346 | 0.0 | 2.59 Other | | 0.0317 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334972 ave 334972 max 334972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334972 Ave neighs/atom = 167.486 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.679508174866, Press = 3.44268203542947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -12583.67 -12583.67 -12672.134 -12672.134 342.36735 342.36735 31646.453 31646.453 3568.5077 3568.5077 32000 -12589.901 -12589.901 -12675.692 -12675.692 332.01799 332.01799 31704.824 31704.824 -2074.3311 -2074.3311 Loop time of 11.5945 on 1 procs for 1000 steps with 2000 atoms Performance: 7.452 ns/day, 3.221 hours/ns, 86.248 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.336 | 11.336 | 11.336 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032475 | 0.032475 | 0.032475 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21401 | 0.21401 | 0.21401 | 0.0 | 1.85 Other | | 0.01164 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335266 ave 335266 max 335266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335266 Ave neighs/atom = 167.633 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.682412744097, Press = 1.83484178597213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -12589.901 -12589.901 -12675.692 -12675.692 332.01799 332.01799 31704.824 31704.824 -2074.3311 -2074.3311 33000 -12587.879 -12587.879 -12673.035 -12673.035 329.56269 329.56269 31667.33 31667.33 1573.0836 1573.0836 Loop time of 9.27641 on 1 procs for 1000 steps with 2000 atoms Performance: 9.314 ns/day, 2.577 hours/ns, 107.800 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0195 | 9.0195 | 9.0195 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072165 | 0.072165 | 0.072165 | 0.0 | 0.78 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13323 | 0.13323 | 0.13323 | 0.0 | 1.44 Other | | 0.05154 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335110 ave 335110 max 335110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335110 Ave neighs/atom = 167.555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.725501943688, Press = 3.2653765676618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -12587.879 -12587.879 -12673.035 -12673.035 329.56269 329.56269 31667.33 31667.33 1573.0836 1573.0836 34000 -12583.985 -12583.985 -12670.958 -12670.958 336.59219 336.59219 31702.996 31702.996 -1170.6078 -1170.6078 Loop time of 11.3009 on 1 procs for 1000 steps with 2000 atoms Performance: 7.645 ns/day, 3.139 hours/ns, 88.489 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.014 | 11.014 | 11.014 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052143 | 0.052143 | 0.052143 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20309 | 0.20309 | 0.20309 | 0.0 | 1.80 Other | | 0.0315 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335064 ave 335064 max 335064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335064 Ave neighs/atom = 167.532 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.754739610826, Press = 1.37369079095817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -12583.985 -12583.985 -12670.958 -12670.958 336.59219 336.59219 31702.996 31702.996 -1170.6078 -1170.6078 35000 -12588.022 -12588.022 -12674.378 -12674.378 334.20405 334.20405 31684.787 31684.787 -42.957545 -42.957545 Loop time of 11.3715 on 1 procs for 1000 steps with 2000 atoms Performance: 7.598 ns/day, 3.159 hours/ns, 87.939 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.162 | 11.162 | 11.162 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05254 | 0.05254 | 0.05254 | 0.0 | 0.46 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.14487 | 0.14487 | 0.14487 | 0.0 | 1.27 Other | | 0.0116 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335166 ave 335166 max 335166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335166 Ave neighs/atom = 167.583 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.771450471834, Press = 2.59946278442647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -12588.022 -12588.022 -12674.378 -12674.378 334.20405 334.20405 31684.787 31684.787 -42.957545 -42.957545 36000 -12590.792 -12590.792 -12674.648 -12674.648 324.53041 324.53041 31699.394 31699.394 -1666.8195 -1666.8195 Loop time of 10.9646 on 1 procs for 1000 steps with 2000 atoms Performance: 7.880 ns/day, 3.046 hours/ns, 91.203 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.688 | 10.688 | 10.688 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12219 | 0.12219 | 0.12219 | 0.0 | 1.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14281 | 0.14281 | 0.14281 | 0.0 | 1.30 Other | | 0.0117 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334900 ave 334900 max 334900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334900 Ave neighs/atom = 167.45 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.756749882059, Press = 0.448194949205632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -12590.792 -12590.792 -12674.648 -12674.648 324.53041 324.53041 31699.394 31699.394 -1666.8195 -1666.8195 37000 -12585.628 -12585.628 -12671.249 -12671.249 331.36162 331.36162 31676.262 31676.262 1173.8723 1173.8723 Loop time of 10.8942 on 1 procs for 1000 steps with 2000 atoms Performance: 7.931 ns/day, 3.026 hours/ns, 91.792 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.603 | 10.603 | 10.603 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096062 | 0.096062 | 0.096062 | 0.0 | 0.88 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18292 | 0.18292 | 0.18292 | 0.0 | 1.68 Other | | 0.01174 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335648 ave 335648 max 335648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335648 Ave neighs/atom = 167.824 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.695007405306, Press = 3.43771951929412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -12585.628 -12585.628 -12671.249 -12671.249 331.36162 331.36162 31676.262 31676.262 1173.8723 1173.8723 38000 -12587.86 -12587.86 -12672.644 -12672.644 328.11993 328.11993 31700.712 31700.712 -1480.7444 -1480.7444 Loop time of 11.5326 on 1 procs for 1000 steps with 2000 atoms Performance: 7.492 ns/day, 3.204 hours/ns, 86.711 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.23 | 11.23 | 11.23 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10667 | 0.10667 | 0.10667 | 0.0 | 0.92 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18399 | 0.18399 | 0.18399 | 0.0 | 1.60 Other | | 0.01168 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334712 ave 334712 max 334712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334712 Ave neighs/atom = 167.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.683361750552, Press = 0.307072951970863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -12587.86 -12587.86 -12672.644 -12672.644 328.11993 328.11993 31700.712 31700.712 -1480.7444 -1480.7444 39000 -12585.806 -12585.806 -12672.659 -12672.659 336.13264 336.13264 31670.119 31670.119 1286.2603 1286.2603 Loop time of 10.9644 on 1 procs for 1000 steps with 2000 atoms Performance: 7.880 ns/day, 3.046 hours/ns, 91.204 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.778 | 10.778 | 10.778 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052122 | 0.052122 | 0.052122 | 0.0 | 0.48 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.12313 | 0.12313 | 0.12313 | 0.0 | 1.12 Other | | 0.01157 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335348 ave 335348 max 335348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335348 Ave neighs/atom = 167.674 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.722992723805, Press = 3.14443396990758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -12585.806 -12585.806 -12672.659 -12672.659 336.13264 336.13264 31670.119 31670.119 1286.2603 1286.2603 40000 -12589.038 -12589.038 -12672.646 -12672.646 323.57076 323.57076 31703.321 31703.321 -1137.5482 -1137.5482 Loop time of 11.68 on 1 procs for 1000 steps with 2000 atoms Performance: 7.397 ns/day, 3.244 hours/ns, 85.616 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.252 | 11.252 | 11.252 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1124 | 0.1124 | 0.1124 | 0.0 | 0.96 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30377 | 0.30377 | 0.30377 | 0.0 | 2.60 Other | | 0.01157 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335230 ave 335230 max 335230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335230 Ave neighs/atom = 167.615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.724203615085, Press = 0.639940429527301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -12589.038 -12589.038 -12672.646 -12672.646 323.57076 323.57076 31703.321 31703.321 -1137.5482 -1137.5482 41000 -12588.386 -12588.386 -12674.751 -12674.751 334.24532 334.24532 31674.748 31674.748 556.69107 556.69107 Loop time of 11.0164 on 1 procs for 1000 steps with 2000 atoms Performance: 7.843 ns/day, 3.060 hours/ns, 90.773 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.689 | 10.689 | 10.689 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07184 | 0.07184 | 0.07184 | 0.0 | 0.65 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24377 | 0.24377 | 0.24377 | 0.0 | 2.21 Other | | 0.01162 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333874 ave 333874 max 333874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333874 Ave neighs/atom = 166.937 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.667320606499, Press = 2.40251502895372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -12588.386 -12588.386 -12674.751 -12674.751 334.24532 334.24532 31674.748 31674.748 556.69107 556.69107 42000 -12588.943 -12588.943 -12673.562 -12673.562 327.48326 327.48326 31693.596 31693.596 -493.39143 -493.39143 Loop time of 11.6455 on 1 procs for 1000 steps with 2000 atoms Performance: 7.419 ns/day, 3.235 hours/ns, 85.870 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.399 | 11.399 | 11.399 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052265 | 0.052265 | 0.052265 | 0.0 | 0.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16232 | 0.16232 | 0.16232 | 0.0 | 1.39 Other | | 0.03154 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335474 ave 335474 max 335474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335474 Ave neighs/atom = 167.737 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.651182367436, Press = 1.15254068473082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -12588.943 -12588.943 -12673.562 -12673.562 327.48326 327.48326 31693.596 31693.596 -493.39143 -493.39143 43000 -12580.877 -12580.877 -12667.776 -12667.776 336.30693 336.30693 31682.246 31682.246 1058.4432 1058.4432 Loop time of 11.7213 on 1 procs for 1000 steps with 2000 atoms Performance: 7.371 ns/day, 3.256 hours/ns, 85.315 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.441 | 11.441 | 11.441 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11365 | 0.11365 | 0.11365 | 0.0 | 0.97 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15478 | 0.15478 | 0.15478 | 0.0 | 1.32 Other | | 0.01161 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334390 ave 334390 max 334390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334390 Ave neighs/atom = 167.195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.688719494002, Press = 2.3176797295843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -12580.877 -12580.877 -12667.776 -12667.776 336.30693 336.30693 31682.246 31682.246 1058.4432 1058.4432 44000 -12587.587 -12587.587 -12674.378 -12674.378 335.89064 335.89064 31691.677 31691.677 -822.91138 -822.91138 Loop time of 11.4575 on 1 procs for 1000 steps with 2000 atoms Performance: 7.541 ns/day, 3.183 hours/ns, 87.279 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.159 | 11.159 | 11.159 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072485 | 0.072485 | 0.072485 | 0.0 | 0.63 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.17394 | 0.17394 | 0.17394 | 0.0 | 1.52 Other | | 0.05163 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335064 ave 335064 max 335064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335064 Ave neighs/atom = 167.532 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.743115406238, Press = -0.466718331365762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -12587.587 -12587.587 -12674.378 -12674.378 335.89064 335.89064 31691.677 31691.677 -822.91138 -822.91138 45000 -12586.313 -12586.313 -12672.503 -12672.503 333.56585 333.56585 31684.297 31684.297 312.15978 312.15978 Loop time of 11.1364 on 1 procs for 1000 steps with 2000 atoms Performance: 7.758 ns/day, 3.093 hours/ns, 89.796 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.839 | 10.839 | 10.839 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072301 | 0.072301 | 0.072301 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19349 | 0.19349 | 0.19349 | 0.0 | 1.74 Other | | 0.03161 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335230 ave 335230 max 335230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335230 Ave neighs/atom = 167.615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.715812235096, Press = 2.53361791371962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -12586.313 -12586.313 -12672.503 -12672.503 333.56585 333.56585 31684.297 31684.297 312.15978 312.15978 46000 -12592.077 -12592.077 -12676.48 -12676.48 326.64824 326.64824 31664.148 31664.148 889.24109 889.24109 Loop time of 10.0229 on 1 procs for 1000 steps with 2000 atoms Performance: 8.620 ns/day, 2.784 hours/ns, 99.771 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7371 | 9.7371 | 9.7371 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072063 | 0.072063 | 0.072063 | 0.0 | 0.72 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18224 | 0.18224 | 0.18224 | 0.0 | 1.82 Other | | 0.03154 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334658 ave 334658 max 334658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334658 Ave neighs/atom = 167.329 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.646203877484, Press = 0.196201674604227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -12592.077 -12592.077 -12676.48 -12676.48 326.64824 326.64824 31664.148 31664.148 889.24109 889.24109 47000 -12585.108 -12585.108 -12669.427 -12669.427 326.32151 326.32151 31709.016 31709.016 -1231.7571 -1231.7571 Loop time of 10.7643 on 1 procs for 1000 steps with 2000 atoms Performance: 8.027 ns/day, 2.990 hours/ns, 92.900 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.476 | 10.476 | 10.476 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092393 | 0.092393 | 0.092393 | 0.0 | 0.86 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18382 | 0.18382 | 0.18382 | 0.0 | 1.71 Other | | 0.01166 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335724 ave 335724 max 335724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335724 Ave neighs/atom = 167.862 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.614312243054, Press = 2.00400436504283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -12585.108 -12585.108 -12669.427 -12669.427 326.32151 326.32151 31709.016 31709.016 -1231.7571 -1231.7571 48000 -12588.774 -12588.774 -12673.78 -12673.78 328.9853 328.9853 31666.277 31666.277 1123.8866 1123.8866 Loop time of 11.0896 on 1 procs for 1000 steps with 2000 atoms Performance: 7.791 ns/day, 3.080 hours/ns, 90.175 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.851 | 10.851 | 10.851 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032324 | 0.032324 | 0.032324 | 0.0 | 0.29 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17469 | 0.17469 | 0.17469 | 0.0 | 1.58 Other | | 0.03173 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333992 ave 333992 max 333992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333992 Ave neighs/atom = 166.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.650497282154, Press = 1.06371351091988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -12588.774 -12588.774 -12673.78 -12673.78 328.9853 328.9853 31666.277 31666.277 1123.8866 1123.8866 49000 -12586.954 -12586.954 -12672.951 -12672.951 332.81662 332.81662 31708.038 31708.038 -1575.7203 -1575.7203 Loop time of 10.6264 on 1 procs for 1000 steps with 2000 atoms Performance: 8.131 ns/day, 2.952 hours/ns, 94.105 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.308 | 10.308 | 10.308 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1021 | 0.1021 | 0.1021 | 0.0 | 0.96 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20471 | 0.20471 | 0.20471 | 0.0 | 1.93 Other | | 0.01157 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335730 ave 335730 max 335730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335730 Ave neighs/atom = 167.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.694100447746, Press = 2.0115550247692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -12586.954 -12586.954 -12672.951 -12672.951 332.81662 332.81662 31708.038 31708.038 -1575.7203 -1575.7203 50000 -12589.524 -12589.524 -12674.032 -12674.032 327.05472 327.05472 31658.729 31658.729 2078.4622 2078.4622 Loop time of 11.517 on 1 procs for 1000 steps with 2000 atoms Performance: 7.502 ns/day, 3.199 hours/ns, 86.828 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.149 | 11.149 | 11.149 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072501 | 0.072501 | 0.072501 | 0.0 | 0.63 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26387 | 0.26387 | 0.26387 | 0.0 | 2.29 Other | | 0.03153 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334166 ave 334166 max 334166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334166 Ave neighs/atom = 167.083 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.686589508753, Press = 0.719849347066673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -12589.524 -12589.524 -12674.032 -12674.032 327.05472 327.05472 31658.729 31658.729 2078.4622 2078.4622 51000 -12583.532 -12583.532 -12671.258 -12671.258 339.51163 339.51163 31743.756 31743.756 -4644.3044 -4644.3044 Loop time of 11.1951 on 1 procs for 1000 steps with 2000 atoms Performance: 7.718 ns/day, 3.110 hours/ns, 89.325 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.856 | 10.856 | 10.856 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052325 | 0.052325 | 0.052325 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24491 | 0.24491 | 0.24491 | 0.0 | 2.19 Other | | 0.04179 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335286 ave 335286 max 335286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335286 Ave neighs/atom = 167.643 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.714399634449, Press = 2.27863805278233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -12583.532 -12583.532 -12671.258 -12671.258 339.51163 339.51163 31743.756 31743.756 -4644.3044 -4644.3044 52000 -12584.392 -12584.392 -12671.602 -12671.602 337.50892 337.50892 31651.241 31651.241 3529.325 3529.325 Loop time of 12.1563 on 1 procs for 1000 steps with 2000 atoms Performance: 7.107 ns/day, 3.377 hours/ns, 82.262 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.684 | 11.684 | 11.684 | 0.0 | 96.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15638 | 0.15638 | 0.15638 | 0.0 | 1.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30418 | 0.30418 | 0.30418 | 0.0 | 2.50 Other | | 0.01164 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334812 ave 334812 max 334812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334812 Ave neighs/atom = 167.406 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.713423907051, Press = 0.633296532610324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -12584.392 -12584.392 -12671.602 -12671.602 337.50892 337.50892 31651.241 31651.241 3529.325 3529.325 53000 -12585.235 -12585.235 -12671.673 -12671.673 334.52445 334.52445 31707.875 31707.875 -2071.2829 -2071.2829 Loop time of 11.4119 on 1 procs for 1000 steps with 2000 atoms Performance: 7.571 ns/day, 3.170 hours/ns, 87.628 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.095 | 11.095 | 11.095 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092376 | 0.092376 | 0.092376 | 0.0 | 0.81 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21323 | 0.21323 | 0.21323 | 0.0 | 1.87 Other | | 0.01158 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334594 ave 334594 max 334594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334594 Ave neighs/atom = 167.297 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.68491903069, Press = 1.61916893662633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -12585.235 -12585.235 -12671.673 -12671.673 334.52445 334.52445 31707.875 31707.875 -2071.2829 -2071.2829 54000 -12587.356 -12587.356 -12674.792 -12674.792 338.38487 338.38487 31669.656 31669.656 1147.8704 1147.8704 Loop time of 10.4706 on 1 procs for 1000 steps with 2000 atoms Performance: 8.252 ns/day, 2.908 hours/ns, 95.506 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.221 | 10.221 | 10.221 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03464 | 0.03464 | 0.03464 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20345 | 0.20345 | 0.20345 | 0.0 | 1.94 Other | | 0.01137 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335652 ave 335652 max 335652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335652 Ave neighs/atom = 167.826 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.708887262999, Press = 1.21137384631055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -12587.356 -12587.356 -12674.792 -12674.792 338.38487 338.38487 31669.656 31669.656 1147.8704 1147.8704 55000 -12584.534 -12584.534 -12669.463 -12669.463 328.68367 328.68367 31693.564 31693.564 -458.0405 -458.0405 Loop time of 10.3344 on 1 procs for 1000 steps with 2000 atoms Performance: 8.360 ns/day, 2.871 hours/ns, 96.764 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.067 | 10.067 | 10.067 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072473 | 0.072473 | 0.072473 | 0.0 | 0.70 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18375 | 0.18375 | 0.18375 | 0.0 | 1.78 Other | | 0.01158 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335318 ave 335318 max 335318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335318 Ave neighs/atom = 167.659 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.760014210121, Press = 1.32559656630674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -12584.534 -12584.534 -12669.463 -12669.463 328.68367 328.68367 31693.564 31693.564 -458.0405 -458.0405 56000 -12584.946 -12584.946 -12670.353 -12670.353 330.53359 330.53359 31682.213 31682.213 773.31019 773.31019 Loop time of 10.894 on 1 procs for 1000 steps with 2000 atoms Performance: 7.931 ns/day, 3.026 hours/ns, 91.793 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.686 | 10.686 | 10.686 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052483 | 0.052483 | 0.052483 | 0.0 | 0.48 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14341 | 0.14341 | 0.14341 | 0.0 | 1.32 Other | | 0.01177 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335500 ave 335500 max 335500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335500 Ave neighs/atom = 167.75 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.744662781491, Press = 0.683208446806198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -12584.946 -12584.946 -12670.353 -12670.353 330.53359 330.53359 31682.213 31682.213 773.31019 773.31019 57000 -12587.473 -12587.473 -12673.941 -12673.941 334.63924 334.63924 31690.867 31690.867 -977.76859 -977.76859 Loop time of 10.4909 on 1 procs for 1000 steps with 2000 atoms Performance: 8.236 ns/day, 2.914 hours/ns, 95.321 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.281 | 10.281 | 10.281 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032524 | 0.032524 | 0.032524 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1653 | 0.1653 | 0.1653 | 0.0 | 1.58 Other | | 0.01156 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334786 ave 334786 max 334786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334786 Ave neighs/atom = 167.393 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.730844058214, Press = 1.91815106792111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -12587.473 -12587.473 -12673.941 -12673.941 334.63924 334.63924 31690.867 31690.867 -977.76859 -977.76859 58000 -12584.052 -12584.052 -12671.81 -12671.81 339.63575 339.63575 31688.448 31688.448 -183.55983 -183.55983 Loop time of 11.117 on 1 procs for 1000 steps with 2000 atoms Performance: 7.772 ns/day, 3.088 hours/ns, 89.953 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.74 | 10.74 | 10.74 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092291 | 0.092291 | 0.092291 | 0.0 | 0.83 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25312 | 0.25312 | 0.25312 | 0.0 | 2.28 Other | | 0.03145 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335758 ave 335758 max 335758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335758 Ave neighs/atom = 167.879 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.721912992431, Press = 0.219010044847704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -12584.052 -12584.052 -12671.81 -12671.81 339.63575 339.63575 31688.448 31688.448 -183.55983 -183.55983 59000 -12585.828 -12585.828 -12671.98 -12671.98 333.42045 333.42045 31692.423 31692.423 -597.40806 -597.40806 Loop time of 11.1957 on 1 procs for 1000 steps with 2000 atoms Performance: 7.717 ns/day, 3.110 hours/ns, 89.320 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.897 | 10.897 | 10.897 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072676 | 0.072676 | 0.072676 | 0.0 | 0.65 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17374 | 0.17374 | 0.17374 | 0.0 | 1.55 Other | | 0.05186 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335348 ave 335348 max 335348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335348 Ave neighs/atom = 167.674 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.690541406655, Press = 2.44364736389811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -12585.828 -12585.828 -12671.98 -12671.98 333.42045 333.42045 31692.423 31692.423 -597.40806 -597.40806 60000 -12591.843 -12591.843 -12675.247 -12675.247 322.78201 322.78201 31667.903 31667.903 1081.0322 1081.0322 Loop time of 11.1379 on 1 procs for 1000 steps with 2000 atoms Performance: 7.757 ns/day, 3.094 hours/ns, 89.783 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.851 | 10.851 | 10.851 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032428 | 0.032428 | 0.032428 | 0.0 | 0.29 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22248 | 0.22248 | 0.22248 | 0.0 | 2.00 Other | | 0.03166 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335398 ave 335398 max 335398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335398 Ave neighs/atom = 167.699 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.638654724051, Press = 0.111841998722563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -12591.843 -12591.843 -12675.247 -12675.247 322.78201 322.78201 31667.903 31667.903 1081.0322 1081.0322 61000 -12586.661 -12586.661 -12671.778 -12671.778 329.41208 329.41208 31691.805 31691.805 32.763054 32.763054 Loop time of 10.0954 on 1 procs for 1000 steps with 2000 atoms Performance: 8.558 ns/day, 2.804 hours/ns, 99.055 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9093 | 9.9093 | 9.9093 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051994 | 0.051994 | 0.051994 | 0.0 | 0.52 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10256 | 0.10256 | 0.10256 | 0.0 | 1.02 Other | | 0.03154 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335402 ave 335402 max 335402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335402 Ave neighs/atom = 167.701 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.604967965356, Press = 1.49449772633995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -12586.661 -12586.661 -12671.778 -12671.778 329.41208 329.41208 31691.805 31691.805 32.763054 32.763054 62000 -12586.944 -12586.944 -12674.334 -12674.334 338.20698 338.20698 31680.816 31680.816 170.72713 170.72713 Loop time of 9.28342 on 1 procs for 1000 steps with 2000 atoms Performance: 9.307 ns/day, 2.579 hours/ns, 107.719 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0147 | 9.0147 | 9.0147 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052274 | 0.052274 | 0.052274 | 0.0 | 0.56 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1849 | 0.1849 | 0.1849 | 0.0 | 1.99 Other | | 0.03155 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334138 ave 334138 max 334138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334138 Ave neighs/atom = 167.069 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.588975695068, Press = 0.656498704040715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -12586.944 -12586.944 -12674.334 -12674.334 338.20698 338.20698 31680.816 31680.816 170.72713 170.72713 63000 -12589.985 -12589.985 -12675.202 -12675.202 329.7956 329.7956 31687.28 31687.28 -85.945258 -85.945258 Loop time of 10.0347 on 1 procs for 1000 steps with 2000 atoms Performance: 8.610 ns/day, 2.787 hours/ns, 99.654 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7667 | 9.7667 | 9.7667 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13235 | 0.13235 | 0.13235 | 0.0 | 1.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12396 | 0.12396 | 0.12396 | 0.0 | 1.24 Other | | 0.01166 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335336 ave 335336 max 335336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335336 Ave neighs/atom = 167.668 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.548271902916, Press = 1.41924392384013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -12589.985 -12589.985 -12675.202 -12675.202 329.7956 329.7956 31687.28 31687.28 -85.945258 -85.945258 64000 -12586.264 -12586.264 -12675.155 -12675.155 344.01721 344.01721 31681.364 31681.364 326.74071 326.74071 Loop time of 9.55822 on 1 procs for 1000 steps with 2000 atoms Performance: 9.039 ns/day, 2.655 hours/ns, 104.622 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3208 | 9.3208 | 9.3208 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052249 | 0.052249 | 0.052249 | 0.0 | 0.55 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17346 | 0.17346 | 0.17346 | 0.0 | 1.81 Other | | 0.01167 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334134 ave 334134 max 334134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334134 Ave neighs/atom = 167.067 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.520588778909, Press = 0.321399037191971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -12586.264 -12586.264 -12675.155 -12675.155 344.01721 344.01721 31681.364 31681.364 326.74071 326.74071 65000 -12589.672 -12589.672 -12674.465 -12674.465 328.15474 328.15474 31700.249 31700.249 -1560.2563 -1560.2563 Loop time of 9.6402 on 1 procs for 1000 steps with 2000 atoms Performance: 8.962 ns/day, 2.678 hours/ns, 103.732 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3636 | 9.3636 | 9.3636 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071949 | 0.071949 | 0.071949 | 0.0 | 0.75 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1931 | 0.1931 | 0.1931 | 0.0 | 2.00 Other | | 0.01154 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334952 ave 334952 max 334952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334952 Ave neighs/atom = 167.476 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.478136421632, Press = 1.87765204243037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -12589.672 -12589.672 -12674.465 -12674.465 328.15474 328.15474 31700.249 31700.249 -1560.2563 -1560.2563 66000 -12582.422 -12582.422 -12671.215 -12671.215 343.63729 343.63729 31680.335 31680.335 1155.0943 1155.0943 Loop time of 9.78148 on 1 procs for 1000 steps with 2000 atoms Performance: 8.833 ns/day, 2.717 hours/ns, 102.234 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.583 | 9.583 | 9.583 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052479 | 0.052479 | 0.052479 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13446 | 0.13446 | 0.13446 | 0.0 | 1.37 Other | | 0.01151 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335230 ave 335230 max 335230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335230 Ave neighs/atom = 167.615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.513408437085, Press = -0.238549111579351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -12582.422 -12582.422 -12671.215 -12671.215 343.63729 343.63729 31680.335 31680.335 1155.0943 1155.0943 67000 -12590.026 -12590.026 -12676.264 -12676.264 333.74848 333.74848 31692.529 31692.529 -1281.7052 -1281.7052 Loop time of 9.60521 on 1 procs for 1000 steps with 2000 atoms Performance: 8.995 ns/day, 2.668 hours/ns, 104.110 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2687 | 9.2687 | 9.2687 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11214 | 0.11214 | 0.11214 | 0.0 | 1.17 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.19276 | 0.19276 | 0.19276 | 0.0 | 2.01 Other | | 0.03155 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334530 ave 334530 max 334530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334530 Ave neighs/atom = 167.265 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.514357792904, Press = 1.53889212172418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -12590.026 -12590.026 -12676.264 -12676.264 333.74848 333.74848 31692.529 31692.529 -1281.7052 -1281.7052 68000 -12585.689 -12585.689 -12673.089 -12673.089 338.24748 338.24748 31674.086 31674.086 1055.443 1055.443 Loop time of 9.72409 on 1 procs for 1000 steps with 2000 atoms Performance: 8.885 ns/day, 2.701 hours/ns, 102.837 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5565 | 9.5565 | 9.5565 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032412 | 0.032412 | 0.032412 | 0.0 | 0.33 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12352 | 0.12352 | 0.12352 | 0.0 | 1.27 Other | | 0.01161 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335484 ave 335484 max 335484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335484 Ave neighs/atom = 167.742 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.539777978501, Press = 0.432796777202057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -12585.689 -12585.689 -12673.089 -12673.089 338.24748 338.24748 31674.086 31674.086 1055.443 1055.443 69000 -12588.617 -12588.617 -12672.743 -12672.743 325.57783 325.57783 31696.266 31696.266 -1175.2922 -1175.2922 Loop time of 9.74731 on 1 procs for 1000 steps with 2000 atoms Performance: 8.864 ns/day, 2.708 hours/ns, 102.592 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4095 | 9.4095 | 9.4095 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15271 | 0.15271 | 0.15271 | 0.0 | 1.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.17357 | 0.17357 | 0.17357 | 0.0 | 1.78 Other | | 0.01148 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335152 ave 335152 max 335152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335152 Ave neighs/atom = 167.576 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.568894226067, Press = 1.21135545833752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -12588.617 -12588.617 -12672.743 -12672.743 325.57783 325.57783 31696.266 31696.266 -1175.2922 -1175.2922 70000 -12583.809 -12583.809 -12672.151 -12672.151 341.89455 341.89455 31678.046 31678.046 1240.5182 1240.5182 Loop time of 9.32742 on 1 procs for 1000 steps with 2000 atoms Performance: 9.263 ns/day, 2.591 hours/ns, 107.211 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.09 | 9.09 | 9.09 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092465 | 0.092465 | 0.092465 | 0.0 | 0.99 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11342 | 0.11342 | 0.11342 | 0.0 | 1.22 Other | | 0.03153 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335414 ave 335414 max 335414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335414 Ave neighs/atom = 167.707 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.574629655515, Press = 0.575598129229866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -12583.809 -12583.809 -12672.151 -12672.151 341.89455 341.89455 31678.046 31678.046 1240.5182 1240.5182 71000 -12586.309 -12586.309 -12670.141 -12670.141 324.44177 324.44177 31718.359 31718.359 -2603.8861 -2603.8861 Loop time of 9.65044 on 1 procs for 1000 steps with 2000 atoms Performance: 8.953 ns/day, 2.681 hours/ns, 103.622 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4732 | 9.4732 | 9.4732 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071995 | 0.071995 | 0.071995 | 0.0 | 0.75 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.093603 | 0.093603 | 0.093603 | 0.0 | 0.97 Other | | 0.01165 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333966 ave 333966 max 333966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333966 Ave neighs/atom = 166.983 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.583164177523, Press = 0.932055157067086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -12586.309 -12586.309 -12670.141 -12670.141 324.44177 324.44177 31718.359 31718.359 -2603.8861 -2603.8861 72000 -12587.175 -12587.175 -12671.292 -12671.292 325.54128 325.54128 31639.673 31639.673 4183.8931 4183.8931 Loop time of 7.92892 on 1 procs for 1000 steps with 2000 atoms Performance: 10.897 ns/day, 2.202 hours/ns, 126.121 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7227 | 7.7227 | 7.7227 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031668 | 0.031668 | 0.031668 | 0.0 | 0.40 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16313 | 0.16313 | 0.16313 | 0.0 | 2.06 Other | | 0.01137 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335208 ave 335208 max 335208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335208 Ave neighs/atom = 167.604 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.629821163402, Press = 1.10778030872214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -12587.175 -12587.175 -12671.292 -12671.292 325.54128 325.54128 31639.673 31639.673 4183.8931 4183.8931 73000 -12584.987 -12584.987 -12670.969 -12670.969 332.7615 332.7615 31711.859 31711.859 -1972.9473 -1972.9473 Loop time of 7.78992 on 1 procs for 1000 steps with 2000 atoms Performance: 11.091 ns/day, 2.164 hours/ns, 128.371 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6238 | 7.6238 | 7.6238 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051883 | 0.051883 | 0.051883 | 0.0 | 0.67 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10275 | 0.10275 | 0.10275 | 0.0 | 1.32 Other | | 0.01142 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335428 ave 335428 max 335428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335428 Ave neighs/atom = 167.714 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.624290684935, Press = 0.494834164289054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -12584.987 -12584.987 -12670.969 -12670.969 332.7615 332.7615 31711.859 31711.859 -1972.9473 -1972.9473 74000 -12590.313 -12590.313 -12675.247 -12675.247 328.70325 328.70325 31662.415 31662.415 1236.1079 1236.1079 Loop time of 8.63864 on 1 procs for 1000 steps with 2000 atoms Performance: 10.002 ns/day, 2.400 hours/ns, 115.759 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3925 | 8.3925 | 8.3925 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05195 | 0.05195 | 0.05195 | 0.0 | 0.60 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16274 | 0.16274 | 0.16274 | 0.0 | 1.88 Other | | 0.03141 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334926 ave 334926 max 334926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334926 Ave neighs/atom = 167.463 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.591919188191, Press = 0.924220068943808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -12590.313 -12590.313 -12675.247 -12675.247 328.70325 328.70325 31662.415 31662.415 1236.1079 1236.1079 75000 -12586.146 -12586.146 -12671.511 -12671.511 330.36846 330.36846 31695.034 31695.034 -843.80268 -843.80268 Loop time of 7.64866 on 1 procs for 1000 steps with 2000 atoms Performance: 11.296 ns/day, 2.125 hours/ns, 130.742 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.483 | 7.483 | 7.483 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051681 | 0.051681 | 0.051681 | 0.0 | 0.68 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10265 | 0.10265 | 0.10265 | 0.0 | 1.34 Other | | 0.01133 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335806 ave 335806 max 335806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335806 Ave neighs/atom = 167.903 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.574763970929, Press = 0.430966066216989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -12586.146 -12586.146 -12671.511 -12671.511 330.36846 330.36846 31695.034 31695.034 -843.80268 -843.80268 76000 -12586.454 -12586.454 -12670.19 -12670.19 324.0686 324.0686 31673.128 31673.128 1065.3593 1065.3593 Loop time of 8.77038 on 1 procs for 1000 steps with 2000 atoms Performance: 9.851 ns/day, 2.436 hours/ns, 114.020 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5644 | 8.5644 | 8.5644 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051762 | 0.051762 | 0.051762 | 0.0 | 0.59 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10254 | 0.10254 | 0.10254 | 0.0 | 1.17 Other | | 0.05162 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335482 ave 335482 max 335482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335482 Ave neighs/atom = 167.741 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.536800385746, Press = 1.20947100054479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -12586.454 -12586.454 -12670.19 -12670.19 324.0686 324.0686 31673.128 31673.128 1065.3593 1065.3593 77000 -12587.335 -12587.335 -12674.173 -12674.173 336.07229 336.07229 31688.368 31688.368 -51.681988 -51.681988 Loop time of 7.97424 on 1 procs for 1000 steps with 2000 atoms Performance: 10.835 ns/day, 2.215 hours/ns, 125.404 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7365 | 7.7365 | 7.7365 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092093 | 0.092093 | 0.092093 | 0.0 | 1.15 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13392 | 0.13392 | 0.13392 | 0.0 | 1.68 Other | | 0.01166 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335778 ave 335778 max 335778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335778 Ave neighs/atom = 167.889 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.529772844581, Press = 0.17205316753589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -12587.335 -12587.335 -12674.173 -12674.173 336.07229 336.07229 31688.368 31688.368 -51.681988 -51.681988 78000 -12587.148 -12587.148 -12673.011 -12673.011 332.29842 332.29842 31703.449 31703.449 -1437.578 -1437.578 Loop time of 8.04754 on 1 procs for 1000 steps with 2000 atoms Performance: 10.736 ns/day, 2.235 hours/ns, 124.262 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9016 | 7.9016 | 7.9016 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03167 | 0.03167 | 0.03167 | 0.0 | 0.39 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10292 | 0.10292 | 0.10292 | 0.0 | 1.28 Other | | 0.01136 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334396 ave 334396 max 334396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334396 Ave neighs/atom = 167.198 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.490825239309, Press = 1.5595927002598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -12587.148 -12587.148 -12673.011 -12673.011 332.29842 332.29842 31703.449 31703.449 -1437.578 -1437.578 79000 -12587.304 -12587.304 -12674.001 -12674.001 335.52526 335.52526 31665.57 31665.57 1681.6821 1681.6821 Loop time of 6.70133 on 1 procs for 1000 steps with 2000 atoms Performance: 12.893 ns/day, 1.861 hours/ns, 149.224 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5359 | 6.5359 | 6.5359 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032021 | 0.032021 | 0.032021 | 0.0 | 0.48 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10207 | 0.10207 | 0.10207 | 0.0 | 1.52 Other | | 0.0313 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334734 ave 334734 max 334734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334734 Ave neighs/atom = 167.367 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.45611243208, Press = -0.0126244494489994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -12587.304 -12587.304 -12674.001 -12674.001 335.52526 335.52526 31665.57 31665.57 1681.6821 1681.6821 80000 -12590.005 -12590.005 -12675.632 -12675.632 331.38338 331.38338 31692.985 31692.985 -1009.0643 -1009.0643 Loop time of 8.91 on 1 procs for 1000 steps with 2000 atoms Performance: 9.697 ns/day, 2.475 hours/ns, 112.233 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6395 | 8.6395 | 8.6395 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051734 | 0.051734 | 0.051734 | 0.0 | 0.58 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20727 | 0.20727 | 0.20727 | 0.0 | 2.33 Other | | 0.01148 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335212 ave 335212 max 335212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335212 Ave neighs/atom = 167.606 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.4152484256, Press = 1.15013983862167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -12590.005 -12590.005 -12675.632 -12675.632 331.38338 331.38338 31692.985 31692.985 -1009.0643 -1009.0643 81000 -12587.604 -12587.604 -12673.664 -12673.664 333.06216 333.06216 31675.924 31675.924 617.14816 617.14816 Loop time of 7.89003 on 1 procs for 1000 steps with 2000 atoms Performance: 10.951 ns/day, 2.192 hours/ns, 126.742 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6818 | 7.6818 | 7.6818 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051673 | 0.051673 | 0.051673 | 0.0 | 0.65 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14522 | 0.14522 | 0.14522 | 0.0 | 1.84 Other | | 0.01132 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335298 ave 335298 max 335298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335298 Ave neighs/atom = 167.649 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.399458908667, Press = 0.558564196608582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -12587.604 -12587.604 -12673.664 -12673.664 333.06216 333.06216 31675.924 31675.924 617.14816 617.14816 82000 -12584.375 -12584.375 -12673.234 -12673.234 343.89724 343.89724 31705.446 31705.446 -1258.1486 -1258.1486 Loop time of 8.46475 on 1 procs for 1000 steps with 2000 atoms Performance: 10.207 ns/day, 2.351 hours/ns, 118.137 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2592 | 8.2592 | 8.2592 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071739 | 0.071739 | 0.071739 | 0.0 | 0.85 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12249 | 0.12249 | 0.12249 | 0.0 | 1.45 Other | | 0.01129 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335460 ave 335460 max 335460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335460 Ave neighs/atom = 167.73 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.391023106147, Press = 0.684258191081599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -12584.375 -12584.375 -12673.234 -12673.234 343.89724 343.89724 31705.446 31705.446 -1258.1486 -1258.1486 83000 -12587.985 -12587.985 -12671.775 -12671.775 324.27249 324.27249 31672.729 31672.729 1180.899 1180.899 Loop time of 6.2964 on 1 procs for 1000 steps with 2000 atoms Performance: 13.722 ns/day, 1.749 hours/ns, 158.821 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1368 | 6.1368 | 6.1368 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031565 | 0.031565 | 0.031565 | 0.0 | 0.50 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.096519 | 0.096519 | 0.096519 | 0.0 | 1.53 Other | | 0.03148 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334288 ave 334288 max 334288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334288 Ave neighs/atom = 167.144 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.415769758805, Press = 1.12262807417259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -12587.985 -12587.985 -12671.775 -12671.775 324.27249 324.27249 31672.729 31672.729 1180.899 1180.899 84000 -12581.759 -12581.759 -12671.422 -12671.422 347.00528 347.00528 31705.787 31705.787 -1441.96 -1441.96 Loop time of 8.7754 on 1 procs for 1000 steps with 2000 atoms Performance: 9.846 ns/day, 2.438 hours/ns, 113.955 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5888 | 8.5888 | 8.5888 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091858 | 0.091858 | 0.091858 | 0.0 | 1.05 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.083205 | 0.083205 | 0.083205 | 0.0 | 0.95 Other | | 0.01149 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335360 ave 335360 max 335360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335360 Ave neighs/atom = 167.68 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.445882109467, Press = -0.101869683647422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -12581.759 -12581.759 -12671.422 -12671.422 347.00528 347.00528 31705.787 31705.787 -1441.96 -1441.96 85000 -12588.605 -12588.605 -12674.629 -12674.629 332.92432 332.92432 31658.717 31658.717 1991.8721 1991.8721 Loop time of 7.72931 on 1 procs for 1000 steps with 2000 atoms Performance: 11.178 ns/day, 2.147 hours/ns, 129.378 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5472 | 7.5472 | 7.5472 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067565 | 0.067565 | 0.067565 | 0.0 | 0.87 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.10316 | 0.10316 | 0.10316 | 0.0 | 1.33 Other | | 0.01136 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335166 ave 335166 max 335166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335166 Ave neighs/atom = 167.583 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.455831358906, Press = 1.72110282667422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -12588.605 -12588.605 -12674.629 -12674.629 332.92432 332.92432 31658.717 31658.717 1991.8721 1991.8721 86000 -12583.435 -12583.435 -12671.533 -12671.533 340.9506 340.9506 31695.714 31695.714 -663.55189 -663.55189 Loop time of 8.13833 on 1 procs for 1000 steps with 2000 atoms Performance: 10.616 ns/day, 2.261 hours/ns, 122.875 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9323 | 7.9323 | 7.9323 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051643 | 0.051643 | 0.051643 | 0.0 | 0.63 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14303 | 0.14303 | 0.14303 | 0.0 | 1.76 Other | | 0.01129 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335552 ave 335552 max 335552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335552 Ave neighs/atom = 167.776 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.486639178013, Press = 0.0181076665516551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -12583.435 -12583.435 -12671.533 -12671.533 340.9506 340.9506 31695.714 31695.714 -663.55189 -663.55189 87000 -12587.356 -12587.356 -12672.664 -12672.664 330.14977 330.14977 31682.253 31682.253 67.879546 67.879546 Loop time of 9.16643 on 1 procs for 1000 steps with 2000 atoms Performance: 9.426 ns/day, 2.546 hours/ns, 109.094 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9598 | 8.9598 | 8.9598 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052056 | 0.052056 | 0.052056 | 0.0 | 0.57 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14311 | 0.14311 | 0.14311 | 0.0 | 1.56 Other | | 0.01148 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335226 ave 335226 max 335226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335226 Ave neighs/atom = 167.613 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.466142116342, Press = 1.11292289124201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -12587.356 -12587.356 -12672.664 -12672.664 330.14977 330.14977 31682.253 31682.253 67.879546 67.879546 88000 -12590.705 -12590.705 -12675.383 -12675.383 327.71176 327.71176 31682.872 31682.872 -260.73408 -260.73408 Loop time of 7.89954 on 1 procs for 1000 steps with 2000 atoms Performance: 10.937 ns/day, 2.194 hours/ns, 126.590 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7104 | 7.7104 | 7.7104 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072019 | 0.072019 | 0.072019 | 0.0 | 0.91 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10575 | 0.10575 | 0.10575 | 0.0 | 1.34 Other | | 0.01131 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335412 ave 335412 max 335412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335412 Ave neighs/atom = 167.706 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.443607856889, Press = 0.204369593511928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -12590.705 -12590.705 -12675.383 -12675.383 327.71176 327.71176 31682.872 31682.872 -260.73408 -260.73408 89000 -12586.807 -12586.807 -12673.601 -12673.601 335.89967 335.89967 31684.387 31684.387 -329.80545 -329.80545 Loop time of 7.09937 on 1 procs for 1000 steps with 2000 atoms Performance: 12.170 ns/day, 1.972 hours/ns, 140.858 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9142 | 6.9142 | 6.9142 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031645 | 0.031645 | 0.031645 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1022 | 0.1022 | 0.1022 | 0.0 | 1.44 Other | | 0.05135 | | | 0.72 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335380 ave 335380 max 335380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335380 Ave neighs/atom = 167.69 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.410490086018, Press = 1.06014647685572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -12586.807 -12586.807 -12673.601 -12673.601 335.89967 335.89967 31684.387 31684.387 -329.80545 -329.80545 90000 -12589.048 -12589.048 -12673.865 -12673.865 328.25405 328.25405 31673.327 31673.327 655.15697 655.15697 Loop time of 7.56349 on 1 procs for 1000 steps with 2000 atoms Performance: 11.423 ns/day, 2.101 hours/ns, 132.214 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3575 | 7.3575 | 7.3575 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051852 | 0.051852 | 0.051852 | 0.0 | 0.69 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14269 | 0.14269 | 0.14269 | 0.0 | 1.89 Other | | 0.01139 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335734 ave 335734 max 335734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335734 Ave neighs/atom = 167.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.400429714277, Press = 0.0969586938767764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -12589.048 -12589.048 -12673.865 -12673.865 328.25405 328.25405 31673.327 31673.327 655.15697 655.15697 91000 -12589.23 -12589.23 -12676.291 -12676.291 336.93476 336.93476 31695.696 31695.696 -1622.5025 -1622.5025 Loop time of 8.25812 on 1 procs for 1000 steps with 2000 atoms Performance: 10.462 ns/day, 2.294 hours/ns, 121.093 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0122 | 8.0122 | 8.0122 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031669 | 0.031669 | 0.031669 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18286 | 0.18286 | 0.18286 | 0.0 | 2.21 Other | | 0.03132 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335540 ave 335540 max 335540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335540 Ave neighs/atom = 167.77 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.348960770164, Press = 0.930221483810695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -12589.23 -12589.23 -12676.291 -12676.291 336.93476 336.93476 31695.696 31695.696 -1622.5025 -1622.5025 92000 -12588.158 -12588.158 -12675.994 -12675.994 339.93511 339.93511 31674.877 31674.877 531.77321 531.77321 Loop time of 8.995 on 1 procs for 1000 steps with 2000 atoms Performance: 9.605 ns/day, 2.499 hours/ns, 111.173 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8215 | 8.8215 | 8.8215 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031804 | 0.031804 | 0.031804 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13028 | 0.13028 | 0.13028 | 0.0 | 1.45 Other | | 0.01143 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335672 ave 335672 max 335672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335672 Ave neighs/atom = 167.836 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 31684.309682491 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0