# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.634428912401205*${_u_distance} variable latticeconst_converted equal 5.634428912401205*1 lattice fcc ${latticeconst_converted} lattice fcc 5.63442891240121 Lattice spacing in x,y,z = 5.63443 5.63443 5.63443 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (56.3443 56.3443 56.3443) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00082612 secs variable mass_converted equal 83.798*${_u_mass} variable mass_converted equal 83.798*1 kim_interactions Kr #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958MedCutoff_Kr__MO_984281096460_004 pair_coeff * * Kr #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 83.798 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 178875.026769171 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 178875.026769171/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 178875.026769171/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 178875.026769171/(1*1*${_u_distance}) variable V0_metal equal 178875.026769171/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 178875.026769171*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 178875.026769171 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 16.5 ghost atom cutoff = 16.5 binsize = 8.25, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 16.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -303.95589 -303.95589 -465.82667 -465.82667 313.15 313.15 178875.03 178875.03 966.57946 966.57946 1000 -137.28207 -137.28207 -288.30995 -288.30995 292.17368 292.17368 240045.58 240045.58 1334.4151 1334.4151 Loop time of 64.4824 on 1 procs for 1000 steps with 4000 atoms Performance: 1.340 ns/day, 17.912 hours/ns, 15.508 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.849 | 62.849 | 62.849 | 0.0 | 97.47 Neigh | 1.194 | 1.194 | 1.194 | 0.0 | 1.85 Comm | 0.10999 | 0.10999 | 0.10999 | 0.0 | 0.17 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.28296 | 0.28296 | 0.28296 | 0.0 | 0.44 Other | | 0.04624 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10726 ave 10726 max 10726 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: 1.2698e+06 ave 1.2698e+06 max 1.2698e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1269800 Ave neighs/atom = 317.45 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -137.28207 -137.28207 -288.30995 -288.30995 292.17368 292.17368 240045.58 240045.58 1334.4151 1334.4151 2000 -57.179254 -57.179254 -219.87353 -219.87353 314.74311 314.74311 309921.19 309921.19 614.10958 614.10958 Loop time of 47.4294 on 1 procs for 1000 steps with 4000 atoms Performance: 1.822 ns/day, 13.175 hours/ns, 21.084 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.012 | 46.012 | 46.012 | 0.0 | 97.01 Neigh | 0.85261 | 0.85261 | 0.85261 | 0.0 | 1.80 Comm | 0.12963 | 0.12963 | 0.12963 | 0.0 | 0.27 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.36404 | 0.36404 | 0.36404 | 0.0 | 0.77 Other | | 0.07077 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978478 ave 978478 max 978478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978478 Ave neighs/atom = 244.619 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -57.179254 -57.179254 -219.87353 -219.87353 314.74311 314.74311 309921.19 309921.19 614.10958 614.10958 3000 -19.883464 -19.883464 -179.34627 -179.34627 308.49161 308.49161 372043.14 372043.14 419.9268 419.9268 Loop time of 32.9422 on 1 procs for 1000 steps with 4000 atoms Performance: 2.623 ns/day, 9.151 hours/ns, 30.356 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.993 | 31.993 | 31.993 | 0.0 | 97.12 Neigh | 0.50343 | 0.50343 | 0.50343 | 0.0 | 1.53 Comm | 0.081773 | 0.081773 | 0.081773 | 0.0 | 0.25 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.32472 | 0.32472 | 0.32472 | 0.0 | 0.99 Other | | 0.03905 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8624 ave 8624 max 8624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 812638 ave 812638 max 812638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812638 Ave neighs/atom = 203.16 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -19.883464 -19.883464 -179.34627 -179.34627 308.49161 308.49161 372043.14 372043.14 419.9268 419.9268 4000 9.4178713 9.4178713 -155.37989 -155.37989 318.81244 318.81244 436030.89 436030.89 293.38058 293.38058 Loop time of 30.4302 on 1 procs for 1000 steps with 4000 atoms Performance: 2.839 ns/day, 8.453 hours/ns, 32.862 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.519 | 29.519 | 29.519 | 0.0 | 97.01 Neigh | 0.47146 | 0.47146 | 0.47146 | 0.0 | 1.55 Comm | 0.10583 | 0.10583 | 0.10583 | 0.0 | 0.35 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.29096 | 0.29096 | 0.29096 | 0.0 | 0.96 Other | | 0.04296 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8014 ave 8014 max 8014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694824 ave 694824 max 694824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694824 Ave neighs/atom = 173.706 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 9.4178713 9.4178713 -155.37989 -155.37989 318.81244 318.81244 436030.89 436030.89 293.38058 293.38058 5000 26.251301 26.251301 -134.87762 -134.87762 311.71482 311.71482 506022.62 506022.62 217.71096 217.71096 Loop time of 24.4299 on 1 procs for 1000 steps with 4000 atoms Performance: 3.537 ns/day, 6.786 hours/ns, 40.933 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.529 | 23.529 | 23.529 | 0.0 | 96.31 Neigh | 0.48744 | 0.48744 | 0.48744 | 0.0 | 2.00 Comm | 0.083201 | 0.083201 | 0.083201 | 0.0 | 0.34 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.30547 | 0.30547 | 0.30547 | 0.0 | 1.25 Other | | 0.02458 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7538 ave 7538 max 7538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 596930 ave 596930 max 596930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 596930 Ave neighs/atom = 149.232 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.516139613237, Press = 214.301829507297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 26.251301 26.251301 -134.87762 -134.87762 311.71482 311.71482 506022.62 506022.62 217.71096 217.71096 6000 40.31526 40.31526 -117.45485 -117.45485 305.21697 305.21697 584784.11 584784.11 192.23306 192.23306 Loop time of 33.3505 on 1 procs for 1000 steps with 4000 atoms Performance: 2.591 ns/day, 9.264 hours/ns, 29.985 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.076 | 32.076 | 32.076 | 0.0 | 96.18 Neigh | 0.6121 | 0.6121 | 0.6121 | 0.0 | 1.84 Comm | 0.116 | 0.116 | 0.116 | 0.0 | 0.35 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.52231 | 0.52231 | 0.52231 | 0.0 | 1.57 Other | | 0.02385 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 519694 ave 519694 max 519694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519694 Ave neighs/atom = 129.923 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.019206524709, Press = 213.072652852656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 40.31526 40.31526 -117.45485 -117.45485 305.21697 305.21697 584784.11 584784.11 192.23306 192.23306 7000 59.051588 59.051588 -102.11425 -102.11425 311.78624 311.78624 676417.48 676417.48 188.27795 188.27795 Loop time of 16.3421 on 1 procs for 1000 steps with 4000 atoms Performance: 5.287 ns/day, 4.539 hours/ns, 61.192 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.689 | 15.689 | 15.689 | 0.0 | 96.01 Neigh | 0.28625 | 0.28625 | 0.28625 | 0.0 | 1.75 Comm | 0.063442 | 0.063442 | 0.063442 | 0.0 | 0.39 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.27866 | 0.27866 | 0.27866 | 0.0 | 1.71 Other | | 0.02425 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6616 ave 6616 max 6616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 448448 ave 448448 max 448448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448448 Ave neighs/atom = 112.112 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.822883079338, Press = 201.529925544328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 59.051588 59.051588 -102.11425 -102.11425 311.78624 311.78624 676417.48 676417.48 188.27795 188.27795 8000 75.887039 75.887039 -88.823567 -88.823567 318.64384 318.64384 783174.37 783174.37 168.72479 168.72479 Loop time of 17.741 on 1 procs for 1000 steps with 4000 atoms Performance: 4.870 ns/day, 4.928 hours/ns, 56.367 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.009 | 17.009 | 17.009 | 0.0 | 95.88 Neigh | 0.33216 | 0.33216 | 0.33216 | 0.0 | 1.87 Comm | 0.08853 | 0.08853 | 0.08853 | 0.0 | 0.50 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.27447 | 0.27447 | 0.27447 | 0.0 | 1.55 Other | | 0.03645 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6229 ave 6229 max 6229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 390064 ave 390064 max 390064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 390064 Ave neighs/atom = 97.516 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.806310683262, Press = 190.263493631403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 75.887039 75.887039 -88.823567 -88.823567 318.64384 318.64384 783174.37 783174.37 168.72479 168.72479 9000 85.718627 85.718627 -77.38725 -77.38725 315.53938 315.53938 912645.83 912645.83 159.26487 159.26487 Loop time of 14.0827 on 1 procs for 1000 steps with 4000 atoms Performance: 6.135 ns/day, 3.912 hours/ns, 71.009 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.43 | 13.43 | 13.43 | 0.0 | 95.37 Neigh | 0.30708 | 0.30708 | 0.30708 | 0.0 | 2.18 Comm | 0.06574 | 0.06574 | 0.06574 | 0.0 | 0.47 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.25671 | 0.25671 | 0.25671 | 0.0 | 1.82 Other | | 0.02285 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5886 ave 5886 max 5886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333526 ave 333526 max 333526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333526 Ave neighs/atom = 83.3815 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.883432625674, Press = 181.530925950866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 85.718627 85.718627 -77.38725 -77.38725 315.53938 315.53938 912645.83 912645.83 159.26487 159.26487 10000 95.500008 95.500008 -66.426384 -66.426384 313.25759 313.25759 1064938.9 1064938.9 128.00232 128.00232 Loop time of 16.9563 on 1 procs for 1000 steps with 4000 atoms Performance: 5.095 ns/day, 4.710 hours/ns, 58.975 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.02 | 16.02 | 16.02 | 0.0 | 94.48 Neigh | 0.34803 | 0.34803 | 0.34803 | 0.0 | 2.05 Comm | 0.090631 | 0.090631 | 0.090631 | 0.0 | 0.53 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.46204 | 0.46204 | 0.46204 | 0.0 | 2.72 Other | | 0.0359 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5522 ave 5522 max 5522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287708 ave 287708 max 287708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287708 Ave neighs/atom = 71.927 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.908329977699, Press = 172.632932206178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 95.500008 95.500008 -66.426384 -66.426384 313.25759 313.25759 1064938.9 1064938.9 128.00232 128.00232 11000 102.86687 102.86687 -57.90481 -57.90481 311.02371 311.02371 1242063 1242063 109.58184 109.58184 Loop time of 12.0127 on 1 procs for 1000 steps with 4000 atoms Performance: 7.192 ns/day, 3.337 hours/ns, 83.245 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.33 | 11.33 | 11.33 | 0.0 | 94.31 Neigh | 0.21298 | 0.21298 | 0.21298 | 0.0 | 1.77 Comm | 0.077019 | 0.077019 | 0.077019 | 0.0 | 0.64 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.34376 | 0.34376 | 0.34376 | 0.0 | 2.86 Other | | 0.04917 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5176 ave 5176 max 5176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248440 ave 248440 max 248440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248440 Ave neighs/atom = 62.11 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.013662465984, Press = 163.489279944872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 102.86687 102.86687 -57.90481 -57.90481 311.02371 311.02371 1242063 1242063 109.58184 109.58184 12000 109.75111 109.75111 -50.106821 -50.106821 309.256 309.256 1453453.8 1453453.8 97.160439 97.160439 Loop time of 9.63137 on 1 procs for 1000 steps with 4000 atoms Performance: 8.971 ns/day, 2.675 hours/ns, 103.827 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9877 | 8.9877 | 8.9877 | 0.0 | 93.32 Neigh | 0.25199 | 0.25199 | 0.25199 | 0.0 | 2.62 Comm | 0.073418 | 0.073418 | 0.073418 | 0.0 | 0.76 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.2965 | 0.2965 | 0.2965 | 0.0 | 3.08 Other | | 0.02169 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4801 ave 4801 max 4801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211058 ave 211058 max 211058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211058 Ave neighs/atom = 52.7645 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.094738662833, Press = 155.2398251557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 109.75111 109.75111 -50.106821 -50.106821 309.256 309.256 1453453.8 1453453.8 97.160439 97.160439 13000 117.27257 117.27257 -44.353046 -44.353046 312.67571 312.67571 1703191.1 1703191.1 80.209826 80.209826 Loop time of 8.56811 on 1 procs for 1000 steps with 4000 atoms Performance: 10.084 ns/day, 2.380 hours/ns, 116.712 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9034 | 7.9034 | 7.9034 | 0.0 | 92.24 Neigh | 0.25966 | 0.25966 | 0.25966 | 0.0 | 3.03 Comm | 0.085372 | 0.085372 | 0.085372 | 0.0 | 1.00 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.29794 | 0.29794 | 0.29794 | 0.0 | 3.48 Other | | 0.02175 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4510 ave 4510 max 4510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180776 ave 180776 max 180776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180776 Ave neighs/atom = 45.194 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.914579411968, Press = 147.34911445549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.22 | 10.22 | 10.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 117.27257 117.27257 -44.353046 -44.353046 312.67571 312.67571 1703191.1 1703191.1 80.209826 80.209826 14000 127.04452 127.04452 -38.346944 -38.346944 319.961 319.961 1991076 1991076 72.51952 72.51952 Loop time of 7.48491 on 1 procs for 1000 steps with 4000 atoms Performance: 11.543 ns/day, 2.079 hours/ns, 133.602 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8526 | 6.8526 | 6.8526 | 0.0 | 91.55 Neigh | 0.2387 | 0.2387 | 0.2387 | 0.0 | 3.19 Comm | 0.069179 | 0.069179 | 0.069179 | 0.0 | 0.92 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.30122 | 0.30122 | 0.30122 | 0.0 | 4.02 Other | | 0.02314 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4206 ave 4206 max 4206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 155458 ave 155458 max 155458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155458 Ave neighs/atom = 38.8645 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.934584029315, Press = 139.63873756674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.23 | 10.23 | 10.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 127.04452 127.04452 -38.346944 -38.346944 319.961 319.961 1991076 1991076 72.51952 72.51952 15000 131.59671 131.59671 -32.02463 -32.02463 316.53658 316.53658 2335395.3 2335395.3 66.00031 66.00031 Loop time of 5.56647 on 1 procs for 1000 steps with 4000 atoms Performance: 15.522 ns/day, 1.546 hours/ns, 179.647 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0045 | 5.0045 | 5.0045 | 0.0 | 89.91 Neigh | 0.23736 | 0.23736 | 0.23736 | 0.0 | 4.26 Comm | 0.038631 | 0.038631 | 0.038631 | 0.0 | 0.69 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.2662 | 0.2662 | 0.2662 | 0.0 | 4.78 Other | | 0.01969 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3969 ave 3969 max 3969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133360 ave 133360 max 133360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133360 Ave neighs/atom = 33.34 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.916385775043, Press = 132.618417588816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.23 | 10.23 | 10.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 131.59671 131.59671 -32.02463 -32.02463 316.53658 316.53658 2335395.3 2335395.3 66.00031 66.00031 16000 132.111 132.111 -28.226435 -28.226435 310.18363 310.18363 2745514.3 2745514.3 55.440862 55.440862 Loop time of 4.75259 on 1 procs for 1000 steps with 4000 atoms Performance: 18.180 ns/day, 1.320 hours/ns, 210.412 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2856 | 4.2856 | 4.2856 | 0.0 | 90.17 Neigh | 0.16715 | 0.16715 | 0.16715 | 0.0 | 3.52 Comm | 0.03694 | 0.03694 | 0.03694 | 0.0 | 0.78 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2433 | 0.2433 | 0.2433 | 0.0 | 5.12 Other | | 0.01952 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3698 ave 3698 max 3698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 113506 ave 113506 max 113506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113506 Ave neighs/atom = 28.3765 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.96459252932, Press = 126.099088364129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.23 | 10.23 | 10.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 132.111 132.111 -28.226435 -28.226435 310.18363 310.18363 2745514.3 2745514.3 55.440862 55.440862 17000 137.86495 137.86495 -23.855574 -23.855574 312.85933 312.85933 3230075.1 3230075.1 48.148377 48.148377 Loop time of 7.03875 on 1 procs for 1000 steps with 4000 atoms Performance: 12.275 ns/day, 1.955 hours/ns, 142.071 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1891 | 6.1891 | 6.1891 | 0.0 | 87.93 Neigh | 0.315 | 0.315 | 0.315 | 0.0 | 4.48 Comm | 0.09438 | 0.09438 | 0.09438 | 0.0 | 1.34 Output | 0.018083 | 0.018083 | 0.018083 | 0.0 | 0.26 Modify | 0.38408 | 0.38408 | 0.38408 | 0.0 | 5.46 Other | | 0.03806 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3470 ave 3470 max 3470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 96072 ave 96072 max 96072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96072 Ave neighs/atom = 24.018 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.032965201765, Press = 119.998456484007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.24 | 10.24 | 10.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 137.86495 137.86495 -23.855574 -23.855574 312.85933 312.85933 3230075.1 3230075.1 48.148377 48.148377 18000 142.20099 142.20099 -20.74526 -20.74526 315.23057 315.23057 3799036.9 3799036.9 42.318762 42.318762 Loop time of 4.69927 on 1 procs for 1000 steps with 4000 atoms Performance: 18.386 ns/day, 1.305 hours/ns, 212.799 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1012 | 4.1012 | 4.1012 | 0.0 | 87.27 Neigh | 0.2318 | 0.2318 | 0.2318 | 0.0 | 4.93 Comm | 0.04245 | 0.04245 | 0.04245 | 0.0 | 0.90 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.30542 | 0.30542 | 0.30542 | 0.0 | 6.50 Other | | 0.0184 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3193 ave 3193 max 3193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81996 ave 81996 max 81996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81996 Ave neighs/atom = 20.499 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.004195483591, Press = 114.243091689658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.25 | 10.25 | 10.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 142.20099 142.20099 -20.74526 -20.74526 315.23057 315.23057 3799036.9 3799036.9 42.318762 42.318762 19000 144.56864 144.56864 -17.477828 -17.477828 313.48988 313.48988 4478497.8 4478497.8 35.492074 35.492074 Loop time of 4.30233 on 1 procs for 1000 steps with 4000 atoms Performance: 20.082 ns/day, 1.195 hours/ns, 232.432 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7308 | 3.7308 | 3.7308 | 0.0 | 86.72 Neigh | 0.17944 | 0.17944 | 0.17944 | 0.0 | 4.17 Comm | 0.046058 | 0.046058 | 0.046058 | 0.0 | 1.07 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.316 | 0.316 | 0.316 | 0.0 | 7.34 Other | | 0.02998 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70266 ave 70266 max 70266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70266 Ave neighs/atom = 17.5665 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.942839322669, Press = 108.907115113279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.25 | 10.25 | 10.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 144.56864 144.56864 -17.477828 -17.477828 313.48988 313.48988 4478497.8 4478497.8 35.492074 35.492074 20000 148.12434 148.12434 -14.864967 -14.864967 315.31387 315.31387 5272105.5 5272105.5 30.856252 30.856252 Loop time of 3.19875 on 1 procs for 1000 steps with 4000 atoms Performance: 27.011 ns/day, 0.889 hours/ns, 312.622 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6814 | 2.6814 | 2.6814 | 0.0 | 83.83 Neigh | 0.18695 | 0.18695 | 0.18695 | 0.0 | 5.84 Comm | 0.047641 | 0.047641 | 0.047641 | 0.0 | 1.49 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.26249 | 0.26249 | 0.26249 | 0.0 | 8.21 Other | | 0.02025 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2830 ave 2830 max 2830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 59412 ave 59412 max 59412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59412 Ave neighs/atom = 14.853 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.963589674312, Press = 103.880887659954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.27 | 10.27 | 10.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 148.12434 148.12434 -14.864967 -14.864967 315.31387 315.31387 5272105.5 5272105.5 30.856252 30.856252 21000 150.45166 150.45166 -12.906273 -12.906273 316.027 316.027 6209843.6 6209843.6 26.36489 26.36489 Loop time of 3.41464 on 1 procs for 1000 steps with 4000 atoms Performance: 25.303 ns/day, 0.949 hours/ns, 292.857 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8135 | 2.8135 | 2.8135 | 0.0 | 82.39 Neigh | 0.16562 | 0.16562 | 0.16562 | 0.0 | 4.85 Comm | 0.029461 | 0.029461 | 0.029461 | 0.0 | 0.86 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.387 | 0.387 | 0.387 | 0.0 | 11.33 Other | | 0.01904 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2662 ave 2662 max 2662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50290 ave 50290 max 50290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50290 Ave neighs/atom = 12.5725 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.990576045204, Press = 99.1877246167278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.28 | 10.28 | 10.28 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 150.45166 150.45166 -12.906273 -12.906273 316.027 316.027 6209843.6 6209843.6 26.36489 26.36489 22000 150.08222 150.08222 -10.98604 -10.98604 311.59747 311.59747 7318500.1 7318500.1 22.314125 22.314125 Loop time of 3.32645 on 1 procs for 1000 steps with 4000 atoms Performance: 25.974 ns/day, 0.924 hours/ns, 300.621 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6946 | 2.6946 | 2.6946 | 0.0 | 81.00 Neigh | 0.21748 | 0.21748 | 0.21748 | 0.0 | 6.54 Comm | 0.041325 | 0.041325 | 0.041325 | 0.0 | 1.24 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.34945 | 0.34945 | 0.34945 | 0.0 | 10.51 Other | | 0.02357 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2530 ave 2530 max 2530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42450 ave 42450 max 42450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42450 Ave neighs/atom = 10.6125 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.035391239306, Press = 94.8111991064605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.29 | 10.29 | 10.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 150.08222 150.08222 -10.98604 -10.98604 311.59747 311.59747 7318500.1 7318500.1 22.314125 22.314125 23000 150.37628 150.37628 -9.1072654 -9.1072654 308.53173 308.53173 8618270.8 8618270.8 19.247493 19.247493 Loop time of 3.1446 on 1 procs for 1000 steps with 4000 atoms Performance: 27.476 ns/day, 0.874 hours/ns, 318.005 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5073 | 2.5073 | 2.5073 | 0.0 | 79.73 Neigh | 0.16378 | 0.16378 | 0.16378 | 0.0 | 5.21 Comm | 0.038966 | 0.038966 | 0.038966 | 0.0 | 1.24 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.40433 | 0.40433 | 0.40433 | 0.0 | 12.86 Other | | 0.03023 | | | 0.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2362 ave 2362 max 2362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35660 ave 35660 max 35660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35660 Ave neighs/atom = 8.915 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.94877148246, Press = 90.7130631013571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.3 | 10.3 | 10.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 150.37628 150.37628 -9.1072654 -9.1072654 308.53173 308.53173 8618270.8 8618270.8 19.247493 19.247493 24000 150.94271 150.94271 -7.8167851 -7.8167851 307.13101 307.13101 10145843 10145843 16.058873 16.058873 Loop time of 2.13435 on 1 procs for 1000 steps with 4000 atoms Performance: 40.481 ns/day, 0.593 hours/ns, 468.526 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6695 | 1.6695 | 1.6695 | 0.0 | 78.22 Neigh | 0.12834 | 0.12834 | 0.12834 | 0.0 | 6.01 Comm | 0.038455 | 0.038455 | 0.038455 | 0.0 | 1.80 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.26834 | 0.26834 | 0.26834 | 0.0 | 12.57 Other | | 0.0297 | | | 1.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2216 ave 2216 max 2216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30310 ave 30310 max 30310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30310 Ave neighs/atom = 7.5775 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.894094050712, Press = 86.8863491486836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.32 | 10.32 | 10.32 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 150.94271 150.94271 -7.8167851 -7.8167851 307.13101 307.13101 10145843 10145843 16.058873 16.058873 25000 156.27424 156.27424 -6.412062 -6.412062 314.72769 314.72769 11959796 11959796 14.293516 14.293516 Loop time of 2.24558 on 1 procs for 1000 steps with 4000 atoms Performance: 38.476 ns/day, 0.624 hours/ns, 445.320 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7481 | 1.7481 | 1.7481 | 0.0 | 77.85 Neigh | 0.14352 | 0.14352 | 0.14352 | 0.0 | 6.39 Comm | 0.038306 | 0.038306 | 0.038306 | 0.0 | 1.71 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.29741 | 0.29741 | 0.29741 | 0.0 | 13.24 Other | | 0.01813 | | | 0.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2066 ave 2066 max 2066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25792 ave 25792 max 25792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25792 Ave neighs/atom = 6.448 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.908708362942, Press = 83.3221087526924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 156.27424 156.27424 -6.412062 -6.412062 314.72769 314.72769 11959796 11959796 14.293516 14.293516 26000 154.50649 154.50649 -5.7147348 -5.7147348 309.95882 309.95882 14091423 14091423 11.916542 11.916542 Loop time of 2.09903 on 1 procs for 1000 steps with 4000 atoms Performance: 41.162 ns/day, 0.583 hours/ns, 476.411 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6403 | 1.6403 | 1.6403 | 0.0 | 78.15 Neigh | 0.083198 | 0.083198 | 0.083198 | 0.0 | 3.96 Comm | 0.022976 | 0.022976 | 0.022976 | 0.0 | 1.09 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.33363 | 0.33363 | 0.33363 | 0.0 | 15.89 Other | | 0.01887 | | | 0.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1932 ave 1932 max 1932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22288 ave 22288 max 22288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22288 Ave neighs/atom = 5.572 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.91986330044, Press = 79.9862247856348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.36 | 10.36 | 10.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 154.50649 154.50649 -5.7147348 -5.7147348 309.95882 309.95882 14091423 14091423 11.916542 11.916542 27000 155.49055 155.49055 -5.1031725 -5.1031725 310.67944 310.67944 16604368 16604368 10.000283 10.000283 Loop time of 1.67653 on 1 procs for 1000 steps with 4000 atoms Performance: 51.535 ns/day, 0.466 hours/ns, 596.469 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2172 | 1.2172 | 1.2172 | 0.0 | 72.60 Neigh | 0.087136 | 0.087136 | 0.087136 | 0.0 | 5.20 Comm | 0.021035 | 0.021035 | 0.021035 | 0.0 | 1.25 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.31965 | 0.31965 | 0.31965 | 0.0 | 19.07 Other | | 0.03141 | | | 1.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1816 ave 1816 max 1816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19014 ave 19014 max 19014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19014 Ave neighs/atom = 4.7535 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.92126085491, Press = 76.8671606236967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.37 | 10.37 | 10.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 155.49055 155.49055 -5.1031725 -5.1031725 310.67944 310.67944 16604368 16604368 10.000283 10.000283 28000 157.63099 157.63099 -4.105595 -4.105595 312.89039 312.89039 19561999 19561999 8.7310214 8.7310214 Loop time of 1.98704 on 1 procs for 1000 steps with 4000 atoms Performance: 43.482 ns/day, 0.552 hours/ns, 503.262 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4426 | 1.4426 | 1.4426 | 0.0 | 72.60 Neigh | 0.14424 | 0.14424 | 0.14424 | 0.0 | 7.26 Comm | 0.035032 | 0.035032 | 0.035032 | 0.0 | 1.76 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.34668 | 0.34668 | 0.34668 | 0.0 | 17.45 Other | | 0.01849 | | | 0.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1686 ave 1686 max 1686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16142 ave 16142 max 16142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16142 Ave neighs/atom = 4.0355 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.916983215014, Press = 73.9474574674356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.4 | 10.4 | 10.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 157.63099 157.63099 -4.105595 -4.105595 312.89039 312.89039 19561999 19561999 8.7310214 8.7310214 29000 160.29625 160.29625 -3.6414586 -3.6414586 317.1486 317.1486 23037354 23037354 7.5042946 7.5042946 Loop time of 1.57994 on 1 procs for 1000 steps with 4000 atoms Performance: 54.685 ns/day, 0.439 hours/ns, 632.933 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1053 | 1.1053 | 1.1053 | 0.0 | 69.96 Neigh | 0.10602 | 0.10602 | 0.10602 | 0.0 | 6.71 Comm | 0.033026 | 0.033026 | 0.033026 | 0.0 | 2.09 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.31914 | 0.31914 | 0.31914 | 0.0 | 20.20 Other | | 0.01647 | | | 1.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1575 ave 1575 max 1575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13842 ave 13842 max 13842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13842 Ave neighs/atom = 3.4605 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.905967952065, Press = 71.2115932028414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 160.29625 160.29625 -3.6414586 -3.6414586 317.1486 317.1486 23037354 23037354 7.5042946 7.5042946 30000 151.92775 151.92775 -3.1252103 -3.1252103 299.96046 299.96046 27123081 27123081 5.9422577 5.9422577 Loop time of 1.27904 on 1 procs for 1000 steps with 4000 atoms Performance: 67.551 ns/day, 0.355 hours/ns, 781.835 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89223 | 0.89223 | 0.89223 | 0.0 | 69.76 Neigh | 0.083561 | 0.083561 | 0.083561 | 0.0 | 6.53 Comm | 0.020923 | 0.020923 | 0.020923 | 0.0 | 1.64 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.26413 | 0.26413 | 0.26413 | 0.0 | 20.65 Other | | 0.01816 | | | 1.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1498 ave 1498 max 1498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11664 ave 11664 max 11664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11664 Ave neighs/atom = 2.916 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.898594610383, Press = 68.6458245417994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.48 | 10.48 | 10.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 151.92775 151.92775 -3.1252103 -3.1252103 299.96046 299.96046 27123081 27123081 5.9422577 5.9422577 31000 153.45056 153.45056 -2.6598794 -2.6598794 302.00623 302.00623 31901481 31901481 5.1249695 5.1249695 Loop time of 0.936683 on 1 procs for 1000 steps with 4000 atoms Performance: 92.240 ns/day, 0.260 hours/ns, 1067.597 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62971 | 0.62971 | 0.62971 | 0.0 | 67.23 Neigh | 0.069924 | 0.069924 | 0.069924 | 0.0 | 7.47 Comm | 0.017246 | 0.017246 | 0.017246 | 0.0 | 1.84 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.20523 | 0.20523 | 0.20523 | 0.0 | 21.91 Other | | 0.01453 | | | 1.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1416 ave 1416 max 1416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9890 ave 9890 max 9890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9890 Ave neighs/atom = 2.4725 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.829981657707, Press = 66.2366501708496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.52 | 10.52 | 10.52 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 153.45056 153.45056 -2.6598794 -2.6598794 302.00623 302.00623 31901481 31901481 5.1249695 5.1249695 32000 159.78022 159.78022 -2.2617614 -2.2617614 313.48121 313.48121 37514359 37514359 4.5770135 4.5770135 Loop time of 1.41443 on 1 procs for 1000 steps with 4000 atoms Performance: 61.085 ns/day, 0.393 hours/ns, 706.997 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90369 | 0.90369 | 0.90369 | 0.0 | 63.89 Neigh | 0.099395 | 0.099395 | 0.099395 | 0.0 | 7.03 Comm | 0.018041 | 0.018041 | 0.018041 | 0.0 | 1.28 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.36389 | 0.36389 | 0.36389 | 0.0 | 25.73 Other | | 0.02938 | | | 2.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1333 ave 1333 max 1333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8368 ave 8368 max 8368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8368 Ave neighs/atom = 2.092 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.816690569169, Press = 63.9742743285944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.56 | 10.56 | 10.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 159.78022 159.78022 -2.2617614 -2.2617614 313.48121 313.48121 37514359 37514359 4.5770135 4.5770135 33000 160.1619 160.1619 -2.1885807 -2.1885807 314.07801 314.07801 44122498 44122498 3.8902745 3.8902745 Loop time of 1.30634 on 1 procs for 1000 steps with 4000 atoms Performance: 66.139 ns/day, 0.363 hours/ns, 765.496 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86869 | 0.86869 | 0.86869 | 0.0 | 66.50 Neigh | 0.1017 | 0.1017 | 0.1017 | 0.0 | 7.79 Comm | 0.017085 | 0.017085 | 0.017085 | 0.0 | 1.31 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.30236 | 0.30236 | 0.30236 | 0.0 | 23.15 Other | | 0.01646 | | | 1.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1246 ave 1246 max 1246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7150 ave 7150 max 7150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7150 Ave neighs/atom = 1.7875 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.802279026089, Press = 61.8472140578517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.61 | 10.61 | 10.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 160.1619 160.1619 -2.1885807 -2.1885807 314.07801 314.07801 44122498 44122498 3.8902745 3.8902745 34000 160.98105 160.98105 -1.8020068 -1.8020068 314.91487 314.91487 51879038 51879038 3.3065019 3.3065019 Loop time of 1.18721 on 1 procs for 1000 steps with 4000 atoms Performance: 72.776 ns/day, 0.330 hours/ns, 842.313 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73142 | 0.73142 | 0.73142 | 0.0 | 61.61 Neigh | 0.090538 | 0.090538 | 0.090538 | 0.0 | 7.63 Comm | 0.027133 | 0.027133 | 0.027133 | 0.0 | 2.29 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.30827 | 0.30827 | 0.30827 | 0.0 | 25.97 Other | | 0.02979 | | | 2.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1184 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6110 ave 6110 max 6110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6110 Ave neighs/atom = 1.5275 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.809352830367, Press = 59.8449735224873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.7 | 10.7 | 10.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 160.98105 160.98105 -1.8020068 -1.8020068 314.91487 314.91487 51879038 51879038 3.3065019 3.3065019 35000 162.18903 162.18903 -1.4830782 -1.4830782 316.6348 316.6348 61005008 61005008 2.8661306 2.8661306 Loop time of 2.0674 on 1 procs for 1000 steps with 4000 atoms Performance: 41.792 ns/day, 0.574 hours/ns, 483.700 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2567 | 1.2567 | 1.2567 | 0.0 | 60.79 Neigh | 0.17612 | 0.17612 | 0.17612 | 0.0 | 8.52 Comm | 0.033721 | 0.033721 | 0.033721 | 0.0 | 1.63 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.54967 | 0.54967 | 0.54967 | 0.0 | 26.59 Other | | 0.05114 | | | 2.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1100 ave 1100 max 1100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5174 ave 5174 max 5174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5174 Ave neighs/atom = 1.2935 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.830863221065, Press = 57.9584841842108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.76 | 10.76 | 10.76 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 162.18903 162.18903 -1.4830782 -1.4830782 316.6348 316.6348 61005008 61005008 2.8661306 2.8661306 36000 157.75012 157.75012 -1.2561881 -1.2561881 307.60849 307.60849 71705368 71705368 2.3538865 2.3538865 Loop time of 1.34256 on 1 procs for 1000 steps with 4000 atoms Performance: 64.354 ns/day, 0.373 hours/ns, 744.843 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8291 | 0.8291 | 0.8291 | 0.0 | 61.75 Neigh | 0.12791 | 0.12791 | 0.12791 | 0.0 | 9.53 Comm | 0.030081 | 0.030081 | 0.030081 | 0.0 | 2.24 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.32483 | 0.32483 | 0.32483 | 0.0 | 24.19 Other | | 0.0306 | | | 2.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1038 ave 1038 max 1038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4404 ave 4404 max 4404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4404 Ave neighs/atom = 1.101 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.849042409123, Press = 56.1785594137419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.86 | 10.86 | 10.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 157.75012 157.75012 -1.2561881 -1.2561881 307.60849 307.60849 71705368 71705368 2.3538865 2.3538865 37000 160.08014 160.08014 -1.0611701 -1.0611701 311.73879 311.73879 84245954 84245954 2.0309263 2.0309263 Loop time of 0.962057 on 1 procs for 1000 steps with 4000 atoms Performance: 89.808 ns/day, 0.267 hours/ns, 1039.440 timesteps/s 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59046 | 0.59046 | 0.59046 | 0.0 | 61.37 Neigh | 0.098543 | 0.098543 | 0.098543 | 0.0 | 10.24 Comm | 0.016124 | 0.016124 | 0.016124 | 0.0 | 1.68 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.23989 | 0.23989 | 0.23989 | 0.0 | 24.94 Other | | 0.017 | | | 1.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 986 ave 986 max 986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3808 ave 3808 max 3808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3808 Ave neighs/atom = 0.952 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.867482750957, Press = 54.4974954259887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.98 | 10.98 | 10.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 160.08014 160.08014 -1.0611701 -1.0611701 311.73879 311.73879 84245954 84245954 2.0309263 2.0309263 38000 162.04366 162.04366 -0.89723763 -0.89723763 315.22021 315.22021 98942101 98942101 1.745624 1.745624 Loop time of 0.805421 on 1 procs for 1000 steps with 4000 atoms Performance: 107.273 ns/day, 0.224 hours/ns, 1241.587 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47065 | 0.47065 | 0.47065 | 0.0 | 58.44 Neigh | 0.074435 | 0.074435 | 0.074435 | 0.0 | 9.24 Comm | 0.028163 | 0.028163 | 0.028163 | 0.0 | 3.50 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.21887 | 0.21887 | 0.21887 | 0.0 | 27.17 Other | | 0.01326 | | | 1.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 915 ave 915 max 915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3264 ave 3264 max 3264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3264 Ave neighs/atom = 0.816 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.873210963771, Press = 52.9080611441107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.1 | 11.1 | 11.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 162.04366 162.04366 -0.89723763 -0.89723763 315.22021 315.22021 98942101 98942101 1.745624 1.745624 39000 161.34864 161.34864 -0.79514222 -0.79514222 313.67814 313.67814 1.1613601e+08 1.1613601e+08 1.4786482 1.4786482 Loop time of 1.55959 on 1 procs for 1000 steps with 4000 atoms Performance: 55.399 ns/day, 0.433 hours/ns, 641.192 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86515 | 0.86515 | 0.86515 | 0.0 | 55.47 Neigh | 0.18564 | 0.18564 | 0.18564 | 0.0 | 11.90 Comm | 0.01576 | 0.01576 | 0.01576 | 0.0 | 1.01 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.45792 | 0.45792 | 0.45792 | 0.0 | 29.36 Other | | 0.03508 | | | 2.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 838 ave 838 max 838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2758 ave 2758 max 2758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2758 Ave neighs/atom = 0.6895 Neighbor list builds = 44 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.878892948719, Press = 51.4035044919351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.24 | 11.24 | 11.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 161.34864 161.34864 -0.79514222 -0.79514222 313.67814 313.67814 1.1613601e+08 1.1613601e+08 1.4786482 1.4786482 40000 159.45058 159.45058 -0.71635442 -0.71635442 309.8538 309.8538 1.3632215e+08 1.3632215e+08 1.2491894 1.2491894 Loop time of 1.59156 on 1 procs for 1000 steps with 4000 atoms Performance: 54.286 ns/day, 0.442 hours/ns, 628.314 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78924 | 0.78924 | 0.78924 | 0.0 | 49.59 Neigh | 0.21886 | 0.21886 | 0.21886 | 0.0 | 13.75 Comm | 0.026121 | 0.026121 | 0.026121 | 0.0 | 1.64 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.49797 | 0.49797 | 0.49797 | 0.0 | 31.29 Other | | 0.05933 | | | 3.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 790 ave 790 max 790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2462 ave 2462 max 2462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2462 Ave neighs/atom = 0.6155 Neighbor list builds = 46 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.893614957092, Press = 49.9780576077623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.39 | 11.39 | 11.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 159.45058 159.45058 -0.71635442 -0.71635442 309.8538 309.8538 1.3632215e+08 1.3632215e+08 1.2491894 1.2491894 41000 162.525 162.525 -0.64698265 -0.64698265 315.66727 315.66727 1.5990464e+08 1.5990464e+08 1.0830026 1.0830026 Loop time of 0.961815 on 1 procs for 1000 steps with 4000 atoms Performance: 89.830 ns/day, 0.267 hours/ns, 1039.701 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56141 | 0.56141 | 0.56141 | 0.0 | 58.37 Neigh | 0.11363 | 0.11363 | 0.11363 | 0.0 | 11.81 Comm | 0.013804 | 0.013804 | 0.013804 | 0.0 | 1.44 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.25758 | 0.25758 | 0.25758 | 0.0 | 26.78 Other | | 0.01535 | | | 1.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 750 ave 750 max 750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2096 ave 2096 max 2096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2096 Ave neighs/atom = 0.524 Neighbor list builds = 48 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.888295128023, Press = 48.6259178890331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 11.56 | 11.56 | 11.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 162.525 162.525 -0.64698265 -0.64698265 315.66727 315.66727 1.5990464e+08 1.5990464e+08 1.0830026 1.0830026 42000 161.80784 161.80784 -0.5393385 -0.5393385 314.07163 314.07163 1.8758377e+08 1.8758377e+08 0.9256499 0.9256499 Loop time of 0.770359 on 1 procs for 1000 steps with 4000 atoms Performance: 112.155 ns/day, 0.214 hours/ns, 1298.096 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40407 | 0.40407 | 0.40407 | 0.0 | 52.45 Neigh | 0.10732 | 0.10732 | 0.10732 | 0.0 | 13.93 Comm | 0.014724 | 0.014724 | 0.014724 | 0.0 | 1.91 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.2296 | 0.2296 | 0.2296 | 0.0 | 29.80 Other | | 0.01459 | | | 1.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 724 ave 724 max 724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1806 ave 1806 max 1806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1806 Ave neighs/atom = 0.4515 Neighbor list builds = 51 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 187583766.550779 A^3 has become larger than 178875026.769171 A^3. Aborting calculation. Total wall time: 0:06:44