# 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 3.518474650382997*\${_u_distance} variable latticeconst_converted equal 3.518474650382997*1 lattice fcc \${latticeconst_converted} lattice fcc 3.518474650383 Lattice spacing in x,y,z = 3.51847 3.51847 3.51847 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.1847 35.1847 35.1847) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000663996 secs variable mass_converted equal 58.6934*\${_u_mass} variable mass_converted equal 58.6934*1 kim_interactions Ni #=== BEGIN kim_interactions ================================== pair_style kim EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_000 pair_coeff * * Ni #=== END kim_interactions ==================================== mass 1 \${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal \${v} # evaluate initial value variable V0 equal 43557.5334906293 variable V0_metal equal \${V0}/(\${_u_distance}*\${_u_distance}*\${_u_distance}) variable V0_metal equal 43557.5334906293/(\${_u_distance}*\${_u_distance}*\${_u_distance}) variable V0_metal equal 43557.5334906293/(1*\${_u_distance}*\${_u_distance}) variable V0_metal equal 43557.5334906293/(1*1*\${_u_distance}) variable V0_metal equal 43557.5334906293/(1*1*1) variable V0_metal_times1000 equal \${V0_metal}*1000 variable V0_metal_times1000 equal 43557.5334906293*1000 print "Initial system volume: \${V0_metal} Angstroms^3" Initial system volume: 43557.5334906293 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17221.028 -17221.028 -17382.899 -17382.899 313.15 313.15 43557.533 43557.533 3969.4725 3969.4725 1000 -17041.71 -17041.71 -17210.163 -17210.163 325.8823 325.8823 43902.638 43902.638 991.94348 991.94348 Loop time of 20.6565 on 1 procs for 1000 steps with 4000 atoms Performance: 4.183 ns/day, 5.738 hours/ns, 48.411 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.329 | 20.329 | 20.329 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079029 | 0.079029 | 0.079029 | 0.0 | 0.38 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22572 | 0.22572 | 0.22572 | 0.0 | 1.09 Other | | 0.02307 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17041.71 -17041.71 -17210.163 -17210.163 325.8823 325.8823 43902.638 43902.638 991.94348 991.94348 2000 -17057.286 -17057.286 -17215.292 -17215.292 305.6733 305.6733 43931.643 43931.643 -1563.3834 -1563.3834 Loop time of 21.2345 on 1 procs for 1000 steps with 4000 atoms Performance: 4.069 ns/day, 5.898 hours/ns, 47.093 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.969 | 20.969 | 20.969 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06642 | 0.06642 | 0.06642 | 0.0 | 0.31 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.18009 | 0.18009 | 0.18009 | 0.0 | 0.85 Other | | 0.01916 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 788054 ave 788054 max 788054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788054 Ave neighs/atom = 197.013 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17057.286 -17057.286 -17215.292 -17215.292 305.6733 305.6733 43931.643 43931.643 -1563.3834 -1563.3834 3000 -17050.059 -17050.059 -17211.689 -17211.689 312.68285 312.68285 43858.47 43858.47 2460.3398 2460.3398 Loop time of 21.5768 on 1 procs for 1000 steps with 4000 atoms Performance: 4.004 ns/day, 5.994 hours/ns, 46.346 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.233 | 21.233 | 21.233 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066413 | 0.066413 | 0.066413 | 0.0 | 0.31 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.22501 | 0.22501 | 0.22501 | 0.0 | 1.04 Other | | 0.05259 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 787882 ave 787882 max 787882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787882 Ave neighs/atom = 196.97 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17050.059 -17050.059 -17211.689 -17211.689 312.68285 312.68285 43858.47 43858.47 2460.3398 2460.3398 4000 -17052.25 -17052.25 -17217.218 -17217.218 319.14097 319.14097 43907.854 43907.854 -251.30587 -251.30587 Loop time of 22.6709 on 1 procs for 1000 steps with 4000 atoms Performance: 3.811 ns/day, 6.297 hours/ns, 44.109 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.382 | 22.382 | 22.382 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052893 | 0.052893 | 0.052893 | 0.0 | 0.23 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.20367 | 0.20367 | 0.20367 | 0.0 | 0.90 Other | | 0.03238 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 788980 ave 788980 max 788980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788980 Ave neighs/atom = 197.245 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17052.25 -17052.25 -17217.218 -17217.218 319.14097 319.14097 43907.854 43907.854 -251.30587 -251.30587 5000 -17052.454 -17052.454 -17214.278 -17214.278 313.05988 313.05988 43902.109 43902.109 80.183244 80.183244 Loop time of 23.2032 on 1 procs for 1000 steps with 4000 atoms Performance: 3.724 ns/day, 6.445 hours/ns, 43.097 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.866 | 22.866 | 22.866 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092003 | 0.092003 | 0.092003 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22275 | 0.22275 | 0.22275 | 0.0 | 0.96 Other | | 0.02233 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 788314 ave 788314 max 788314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788314 Ave neighs/atom = 197.078 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 = 311.481325607438, Press = -777.504338891328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17052.454 -17052.454 -17214.278 -17214.278 313.05988 313.05988 43902.109 43902.109 80.183244 80.183244 6000 -17052.48 -17052.48 -17213.679 -17213.679 311.84894 311.84894 43881.437 43881.437 1449.6473 1449.6473 Loop time of 21.8479 on 1 procs for 1000 steps with 4000 atoms Performance: 3.955 ns/day, 6.069 hours/ns, 45.771 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.529 | 21.529 | 21.529 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092414 | 0.092414 | 0.092414 | 0.0 | 0.42 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2074 | 0.2074 | 0.2074 | 0.0 | 0.95 Other | | 0.01943 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 788082 ave 788082 max 788082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788082 Ave neighs/atom = 197.02 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 = 312.492395766371, Press = 24.891593499178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17052.48 -17052.48 -17213.679 -17213.679 311.84894 311.84894 43881.437 43881.437 1449.6473 1449.6473 7000 -17055.182 -17055.182 -17214.909 -17214.909 309.00285 309.00285 43945.513 43945.513 -1956.5135 -1956.5135 Loop time of 21.9847 on 1 procs for 1000 steps with 4000 atoms Performance: 3.930 ns/day, 6.107 hours/ns, 45.486 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.691 | 21.691 | 21.691 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06555 | 0.06555 | 0.06555 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.19635 | 0.19635 | 0.19635 | 0.0 | 0.89 Other | | 0.03191 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 788450 ave 788450 max 788450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788450 Ave neighs/atom = 197.113 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 = 313.080467668777, Press = -24.8526059573614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17055.182 -17055.182 -17214.909 -17214.909 309.00285 309.00285 43945.513 43945.513 -1956.5135 -1956.5135 8000 -17051.766 -17051.766 -17214.776 -17214.776 315.35252 315.35252 43871.142 43871.142 1575.5058 1575.5058 Loop time of 21.1131 on 1 procs for 1000 steps with 4000 atoms Performance: 4.092 ns/day, 5.865 hours/ns, 47.364 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.786 | 20.786 | 20.786 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0661 | 0.0661 | 0.0661 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24203 | 0.24203 | 0.24203 | 0.0 | 1.15 Other | | 0.01926 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 787838 ave 787838 max 787838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787838 Ave neighs/atom = 196.959 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 = 312.971844120008, Press = -21.544186966573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17051.766 -17051.766 -17214.776 -17214.776 315.35252 315.35252 43871.142 43871.142 1575.5058 1575.5058 9000 -17054.615 -17054.615 -17216.557 -17216.557 313.28878 313.28878 43932.324 43932.324 -1205.2579 -1205.2579 Loop time of 21.8608 on 1 procs for 1000 steps with 4000 atoms Performance: 3.952 ns/day, 6.072 hours/ns, 45.744 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.553 | 21.553 | 21.553 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093513 | 0.093513 | 0.093513 | 0.0 | 0.43 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.19109 | 0.19109 | 0.19109 | 0.0 | 0.87 Other | | 0.02343 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 788456 ave 788456 max 788456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788456 Ave neighs/atom = 197.114 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 = 312.672939330195, Press = 5.76942487528905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17054.615 -17054.615 -17216.557 -17216.557 313.28878 313.28878 43932.324 43932.324 -1205.2579 -1205.2579 10000 -17053.968 -17053.968 -17216.104 -17216.104 313.66158 313.66158 43939.225 43939.225 -1553.5066 -1553.5066 Loop time of 21.0353 on 1 procs for 1000 steps with 4000 atoms Performance: 4.107 ns/day, 5.843 hours/ns, 47.539 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 | 20.703 | 20.703 | 20.703 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055496 | 0.055496 | 0.055496 | 0.0 | 0.26 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.23149 | 0.23149 | 0.23149 | 0.0 | 1.10 Other | | 0.0452 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 788080 ave 788080 max 788080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788080 Ave neighs/atom = 197.02 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 = 312.826871583778, Press = -13.6681332217007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17053.968 -17053.968 -17216.104 -17216.104 313.66158 313.66158 43939.225 43939.225 -1553.5066 -1553.5066 11000 -17050.204 -17050.204 -17212.623 -17212.623 314.20926 314.20926 43886.465 43886.465 1334.5285 1334.5285 Loop time of 21.6647 on 1 procs for 1000 steps with 4000 atoms Performance: 3.988 ns/day, 6.018 hours/ns, 46.158 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.352 | 21.352 | 21.352 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078714 | 0.078714 | 0.078714 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21488 | 0.21488 | 0.21488 | 0.0 | 0.99 Other | | 0.01918 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 787512 ave 787512 max 787512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787512 Ave neighs/atom = 196.878 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 = 312.92553100459, Press = -9.53175672123691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17050.204 -17050.204 -17212.623 -17212.623 314.20926 314.20926 43886.465 43886.465 1334.5285 1334.5285 12000 -17057.338 -17057.338 -17215.806 -17215.806 306.56675 306.56675 43922.636 43922.636 -659.89229 -659.89229 Loop time of 21.1664 on 1 procs for 1000 steps with 4000 atoms Performance: 4.082 ns/day, 5.880 hours/ns, 47.245 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 | 20.856 | 20.856 | 20.856 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065223 | 0.065223 | 0.065223 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22595 | 0.22595 | 0.22595 | 0.0 | 1.07 Other | | 0.01898 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 788178 ave 788178 max 788178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788178 Ave neighs/atom = 197.044 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 = 312.789141512061, Press = 4.07521561172777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17057.338 -17057.338 -17215.806 -17215.806 306.56675 306.56675 43922.636 43922.636 -659.89229 -659.89229 13000 -17051.363 -17051.363 -17213.96 -17213.96 314.55545 314.55545 43917.052 43917.052 -290.94982 -290.94982 Loop time of 21.9901 on 1 procs for 1000 steps with 4000 atoms Performance: 3.929 ns/day, 6.108 hours/ns, 45.475 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.712 | 21.712 | 21.712 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05454 | 0.05454 | 0.05454 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20367 | 0.20367 | 0.20367 | 0.0 | 0.93 Other | | 0.01944 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 788022 ave 788022 max 788022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788022 Ave neighs/atom = 197.006 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 = 312.674139133816, Press = -5.25367373715757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17051.363 -17051.363 -17213.96 -17213.96 314.55545 314.55545 43917.052 43917.052 -290.94982 -290.94982 14000 -17056.903 -17056.903 -17217.086 -17217.086 309.88484 309.88484 43904.908 43904.908 -106.34045 -106.34045 Loop time of 21.725 on 1 procs for 1000 steps with 4000 atoms Performance: 3.977 ns/day, 6.035 hours/ns, 46.030 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.469 | 21.469 | 21.469 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053076 | 0.053076 | 0.053076 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18365 | 0.18365 | 0.18365 | 0.0 | 0.85 Other | | 0.01925 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 787770 ave 787770 max 787770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787770 Ave neighs/atom = 196.942 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 = 312.578388507581, Press = -3.60319212828646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17056.903 -17056.903 -17217.086 -17217.086 309.88484 309.88484 43904.908 43904.908 -106.34045 -106.34045 15000 -17052.288 -17052.288 -17214.102 -17214.102 313.03953 313.03953 43936.419 43936.419 -1348.3404 -1348.3404 Loop time of 21.6402 on 1 procs for 1000 steps with 4000 atoms Performance: 3.993 ns/day, 6.011 hours/ns, 46.210 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.276 | 21.276 | 21.276 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091595 | 0.091595 | 0.091595 | 0.0 | 0.42 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22705 | 0.22705 | 0.22705 | 0.0 | 1.05 Other | | 0.04505 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 788228 ave 788228 max 788228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788228 Ave neighs/atom = 197.057 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 = 312.453600258049, Press = -3.59050873028888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17052.288 -17052.288 -17214.102 -17214.102 313.03953 313.03953 43936.419 43936.419 -1348.3404 -1348.3404 16000 -17051.477 -17051.477 -17212.796 -17212.796 312.08309 312.08309 43910.734 43910.734 -1.5517005 -1.5517005 Loop time of 21.3318 on 1 procs for 1000 steps with 4000 atoms Performance: 4.050 ns/day, 5.926 hours/ns, 46.878 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.077 | 21.077 | 21.077 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052787 | 0.052787 | 0.052787 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18331 | 0.18331 | 0.18331 | 0.0 | 0.86 Other | | 0.01909 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 787356 ave 787356 max 787356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787356 Ave neighs/atom = 196.839 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 = 312.48603082098, Press = -6.94193408373081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17051.477 -17051.477 -17212.796 -17212.796 312.08309 312.08309 43910.734 43910.734 -1.5517005 -1.5517005 17000 -17056.195 -17056.195 -17217.659 -17217.659 312.36326 312.36326 43857.889 43857.889 2133.5593 2133.5593 Loop time of 20.0675 on 1 procs for 1000 steps with 4000 atoms Performance: 4.305 ns/day, 5.574 hours/ns, 49.832 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.798 | 19.798 | 19.798 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052654 | 0.052654 | 0.052654 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.19729 | 0.19729 | 0.19729 | 0.0 | 0.98 Other | | 0.01912 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 787934 ave 787934 max 787934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787934 Ave neighs/atom = 196.983 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 = 312.465033101943, Press = 0.295405498310103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17056.195 -17056.195 -17217.659 -17217.659 312.36326 312.36326 43857.889 43857.889 2133.5593 2133.5593 18000 -17051.927 -17051.927 -17216.644 -17216.644 318.65629 318.65629 43940.961 43940.961 -1510.736 -1510.736 Loop time of 19.5476 on 1 procs for 1000 steps with 4000 atoms Performance: 4.420 ns/day, 5.430 hours/ns, 51.157 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.265 | 19.265 | 19.265 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066099 | 0.066099 | 0.066099 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19701 | 0.19701 | 0.19701 | 0.0 | 1.01 Other | | 0.01929 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 789008 ave 789008 max 789008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789008 Ave neighs/atom = 197.252 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 = 312.623752025922, Press = -0.594373015086013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17051.927 -17051.927 -17216.644 -17216.644 318.65629 318.65629 43940.961 43940.961 -1510.736 -1510.736 19000 -17057.035 -17057.035 -17215.559 -17215.559 306.67519 306.67519 43875.755 43875.755 1352.3155 1352.3155 Loop time of 19.38 on 1 procs for 1000 steps with 4000 atoms Performance: 4.458 ns/day, 5.383 hours/ns, 51.600 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.126 | 19.126 | 19.126 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053692 | 0.053692 | 0.053692 | 0.0 | 0.28 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.1807 | 0.1807 | 0.1807 | 0.0 | 0.93 Other | | 0.01943 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 787800 ave 787800 max 787800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787800 Ave neighs/atom = 196.95 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 = 312.556707886742, Press = -6.53062766045771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17057.035 -17057.035 -17215.559 -17215.559 306.67519 306.67519 43875.755 43875.755 1352.3155 1352.3155 20000 -17053.064 -17053.064 -17212.181 -17212.181 307.82209 307.82209 43891.979 43891.979 1085.3265 1085.3265 Loop time of 19.1329 on 1 procs for 1000 steps with 4000 atoms Performance: 4.516 ns/day, 5.315 hours/ns, 52.266 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.899 | 18.899 | 18.899 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052896 | 0.052896 | 0.052896 | 0.0 | 0.28 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16153 | 0.16153 | 0.16153 | 0.0 | 0.84 Other | | 0.0191 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 788492 ave 788492 max 788492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788492 Ave neighs/atom = 197.123 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 = 312.5623700898, Press = 0.84813682575715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17053.064 -17053.064 -17212.181 -17212.181 307.82209 307.82209 43891.979 43891.979 1085.3265 1085.3265 21000 -17053.446 -17053.446 -17213.175 -17213.175 309.00579 309.00579 43913.988 43913.988 -134.16587 -134.16587 Loop time of 19.2605 on 1 procs for 1000 steps with 4000 atoms Performance: 4.486 ns/day, 5.350 hours/ns, 51.920 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.915 | 18.915 | 18.915 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079443 | 0.079443 | 0.079443 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23362 | 0.23362 | 0.23362 | 0.0 | 1.21 Other | | 0.03232 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 787942 ave 787942 max 787942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787942 Ave neighs/atom = 196.986 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 = 312.564368927917, Press = -3.25382177747471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17053.446 -17053.446 -17213.175 -17213.175 309.00579 309.00579 43913.988 43913.988 -134.16587 -134.16587 22000 -17053.612 -17053.612 -17212.762 -17212.762 307.8865 307.8865 43898.576 43898.576 467.19955 467.19955 Loop time of 19.9545 on 1 procs for 1000 steps with 4000 atoms Performance: 4.330 ns/day, 5.543 hours/ns, 50.114 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.714 | 19.714 | 19.714 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053267 | 0.053267 | 0.053267 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16754 | 0.16754 | 0.16754 | 0.0 | 0.84 Other | | 0.01933 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 787880 ave 787880 max 787880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787880 Ave neighs/atom = 196.97 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 = 312.630104593273, Press = -1.42974564344855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17053.612 -17053.612 -17212.762 -17212.762 307.8865 307.8865 43898.576 43898.576 467.19955 467.19955 23000 -17048.629 -17048.629 -17211.533 -17211.533 315.14858 315.14858 43909.732 43909.732 53.816409 53.816409 Loop time of 20.4107 on 1 procs for 1000 steps with 4000 atoms Performance: 4.233 ns/day, 5.670 hours/ns, 48.994 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.114 | 20.114 | 20.114 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061327 | 0.061327 | 0.061327 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20331 | 0.20331 | 0.20331 | 0.0 | 1.00 Other | | 0.03203 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 788100 ave 788100 max 788100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788100 Ave neighs/atom = 197.025 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 = 312.672349645599, Press = -2.52475152319993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17048.629 -17048.629 -17211.533 -17211.533 315.14858 315.14858 43909.732 43909.732 53.816409 53.816409 24000 -17054.652 -17054.652 -17216.499 -17216.499 313.10435 313.10435 43909.656 43909.656 -277.36895 -277.36895 Loop time of 18.8387 on 1 procs for 1000 steps with 4000 atoms Performance: 4.586 ns/day, 5.233 hours/ns, 53.082 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.602 | 18.602 | 18.602 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053208 | 0.053208 | 0.053208 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16406 | 0.16406 | 0.16406 | 0.0 | 0.87 Other | | 0.01946 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 787714 ave 787714 max 787714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787714 Ave neighs/atom = 196.929 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 = 312.694858298289, Press = -1.03922423941397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17054.652 -17054.652 -17216.499 -17216.499 313.10435 313.10435 43909.656 43909.656 -277.36895 -277.36895 25000 -17050.064 -17050.064 -17216.637 -17216.637 322.24816 322.24816 43912.589 43912.589 -356.96741 -356.96741 Loop time of 19.2109 on 1 procs for 1000 steps with 4000 atoms Performance: 4.497 ns/day, 5.336 hours/ns, 52.054 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.928 | 18.928 | 18.928 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053601 | 0.053601 | 0.053601 | 0.0 | 0.28 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.20923 | 0.20923 | 0.20923 | 0.0 | 1.09 Other | | 0.0196 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 788088 ave 788088 max 788088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788088 Ave neighs/atom = 197.022 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 = 312.699350553302, Press = -2.93213942349287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17050.064 -17050.064 -17216.637 -17216.637 322.24816 322.24816 43912.589 43912.589 -356.96741 -356.96741 26000 -17058.011 -17058.011 -17216.479 -17216.479 306.56613 306.56613 43895.181 43895.181 468.48351 468.48351 Loop time of 18.6937 on 1 procs for 1000 steps with 4000 atoms Performance: 4.622 ns/day, 5.193 hours/ns, 53.494 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.453 | 18.453 | 18.453 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053801 | 0.053801 | 0.053801 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16745 | 0.16745 | 0.16745 | 0.0 | 0.90 Other | | 0.01971 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 788320 ave 788320 max 788320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788320 Ave neighs/atom = 197.08 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 = 312.708550256372, Press = -1.31268581487805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17058.011 -17058.011 -17216.479 -17216.479 306.56613 306.56613 43895.181 43895.181 468.48351 468.48351 27000 -17051.315 -17051.315 -17214.119 -17214.119 314.95435 314.95435 43927.473 43927.473 -782.32274 -782.32274 Loop time of 19.5338 on 1 procs for 1000 steps with 4000 atoms Performance: 4.423 ns/day, 5.426 hours/ns, 51.193 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.244 | 19.244 | 19.244 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06543 | 0.06543 | 0.06543 | 0.0 | 0.33 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.20461 | 0.20461 | 0.20461 | 0.0 | 1.05 Other | | 0.01934 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 788508 ave 788508 max 788508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788508 Ave neighs/atom = 197.127 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 = 312.64590920245, Press = -2.08643763011389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17051.315 -17051.315 -17214.119 -17214.119 314.95435 314.95435 43927.473 43927.473 -782.32274 -782.32274 28000 -17054.962 -17054.962 -17215.456 -17215.456 310.4874 310.4874 43904.803 43904.803 216.94827 216.94827 Loop time of 18.4626 on 1 procs for 1000 steps with 4000 atoms Performance: 4.680 ns/day, 5.129 hours/ns, 54.164 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.203 | 18.203 | 18.203 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075287 | 0.075287 | 0.075287 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16551 | 0.16551 | 0.16551 | 0.0 | 0.90 Other | | 0.01924 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 787630 ave 787630 max 787630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787630 Ave neighs/atom = 196.907 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 = 312.679518748206, Press = -2.67600967888317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17054.962 -17054.962 -17215.456 -17215.456 310.4874 310.4874 43904.803 43904.803 216.94827 216.94827 29000 -17052.495 -17052.495 -17213.333 -17213.333 311.15179 311.15179 43893.318 43893.318 1000.2804 1000.2804 Loop time of 18.1314 on 1 procs for 1000 steps with 4000 atoms Performance: 4.765 ns/day, 5.036 hours/ns, 55.153 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.869 | 17.869 | 17.869 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054198 | 0.054198 | 0.054198 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18915 | 0.18915 | 0.18915 | 0.0 | 1.04 Other | | 0.01927 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 788062 ave 788062 max 788062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788062 Ave neighs/atom = 197.016 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 = 312.616648806138, Press = -0.671778644811813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17052.495 -17052.495 -17213.333 -17213.333 311.15179 311.15179 43893.318 43893.318 1000.2804 1000.2804 30000 -17055.212 -17055.212 -17215.445 -17215.445 309.98117 309.98117 43960.142 43960.142 -2684.4002 -2684.4002 Loop time of 16.7742 on 1 procs for 1000 steps with 4000 atoms Performance: 5.151 ns/day, 4.659 hours/ns, 59.616 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.536 | 16.536 | 16.536 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053573 | 0.053573 | 0.053573 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16567 | 0.16567 | 0.16567 | 0.0 | 0.99 Other | | 0.01922 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 788250 ave 788250 max 788250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788250 Ave neighs/atom = 197.062 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 = 312.640235706678, Press = -2.03141425626975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17055.212 -17055.212 -17215.445 -17215.445 309.98117 309.98117 43960.142 43960.142 -2684.4002 -2684.4002 31000 -17054.501 -17054.501 -17216.32 -17216.32 313.04972 313.04972 43875.356 43875.356 1691.0732 1691.0732 Loop time of 16.5889 on 1 procs for 1000 steps with 4000 atoms Performance: 5.208 ns/day, 4.608 hours/ns, 60.281 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 | 16.354 | 16.354 | 16.354 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05284 | 0.05284 | 0.05284 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16203 | 0.16203 | 0.16203 | 0.0 | 0.98 Other | | 0.0196 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 787168 ave 787168 max 787168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787168 Ave neighs/atom = 196.792 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 312.704862938208, Press = -1.97839983568104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17054.501 -17054.501 -17216.32 -17216.32 313.04972 313.04972 43875.356 43875.356 1691.0732 1691.0732 32000 -17052.299 -17052.299 -17214.276 -17214.276 313.35572 313.35572 43940.145 43940.145 -1496.5857 -1496.5857 Loop time of 17.0162 on 1 procs for 1000 steps with 4000 atoms Performance: 5.078 ns/day, 4.727 hours/ns, 58.767 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.779 | 16.779 | 16.779 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053833 | 0.053833 | 0.053833 | 0.0 | 0.32 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.16401 | 0.16401 | 0.16401 | 0.0 | 0.96 Other | | 0.01953 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 788464 ave 788464 max 788464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788464 Ave neighs/atom = 197.116 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 = 312.740052703529, Press = 0.990763340065868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17052.299 -17052.299 -17214.276 -17214.276 313.35572 313.35572 43940.145 43940.145 -1496.5857 -1496.5857 33000 -17051.452 -17051.452 -17216.852 -17216.852 319.97753 319.97753 43909.891 43909.891 117.96049 117.96049 Loop time of 17.0387 on 1 procs for 1000 steps with 4000 atoms Performance: 5.071 ns/day, 4.733 hours/ns, 58.690 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 | 16.8 | 16.8 | 16.8 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053807 | 0.053807 | 0.053807 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16504 | 0.16504 | 0.16504 | 0.0 | 0.97 Other | | 0.0195 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 787416 ave 787416 max 787416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787416 Ave neighs/atom = 196.854 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 = 312.743354170781, Press = -3.15747673601596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17051.452 -17051.452 -17216.852 -17216.852 319.97753 319.97753 43909.891 43909.891 117.96049 117.96049 34000 -17054.06 -17054.06 -17213.93 -17213.93 309.2789 309.2789 43916.273 43916.273 -202.30962 -202.30962 Loop time of 16.1338 on 1 procs for 1000 steps with 4000 atoms Performance: 5.355 ns/day, 4.482 hours/ns, 61.982 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 | 15.904 | 15.904 | 15.904 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05161 | 0.05161 | 0.05161 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15898 | 0.15898 | 0.15898 | 0.0 | 0.99 Other | | 0.01879 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 788022 ave 788022 max 788022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788022 Ave neighs/atom = 197.006 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 = 312.768243954192, Press = 0.510702680794609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17054.06 -17054.06 -17213.93 -17213.93 309.2789 309.2789 43916.273 43916.273 -202.30962 -202.30962 35000 -17050.705 -17050.705 -17215.378 -17215.378 318.57111 318.57111 43916.218 43916.218 -53.932188 -53.932188 Loop time of 15.8289 on 1 procs for 1000 steps with 4000 atoms Performance: 5.458 ns/day, 4.397 hours/ns, 63.176 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 | 15.603 | 15.603 | 15.603 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050863 | 0.050863 | 0.050863 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15692 | 0.15692 | 0.15692 | 0.0 | 0.99 Other | | 0.01825 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 787874 ave 787874 max 787874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787874 Ave neighs/atom = 196.969 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 312.831160768737, Press = -2.1641515495492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17050.705 -17050.705 -17215.378 -17215.378 318.57111 318.57111 43916.218 43916.218 -53.932188 -53.932188 36000 -17057.962 -17057.962 -17217.183 -17217.183 308.02226 308.02226 43882.427 43882.427 941.35741 941.35741 Loop time of 16.2047 on 1 procs for 1000 steps with 4000 atoms Performance: 5.332 ns/day, 4.501 hours/ns, 61.710 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.975 | 15.975 | 15.975 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051848 | 0.051848 | 0.051848 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15921 | 0.15921 | 0.15921 | 0.0 | 0.98 Other | | 0.01857 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 787878 ave 787878 max 787878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787878 Ave neighs/atom = 196.97 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 = 312.817295363006, Press = 0.235267079723634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17057.962 -17057.962 -17217.183 -17217.183 308.02226 308.02226 43882.427 43882.427 941.35741 941.35741 37000 -17049.459 -17049.459 -17211.837 -17211.837 314.1322 314.1322 43936.469 43936.469 -1352.215 -1352.215 Loop time of 16.1982 on 1 procs for 1000 steps with 4000 atoms Performance: 5.334 ns/day, 4.500 hours/ns, 61.735 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.968 | 15.968 | 15.968 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051855 | 0.051855 | 0.051855 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15997 | 0.15997 | 0.15997 | 0.0 | 0.99 Other | | 0.01885 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 788556 ave 788556 max 788556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788556 Ave neighs/atom = 197.139 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 = 312.814258749008, Press = -1.81697452485569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17049.459 -17049.459 -17211.837 -17211.837 314.1322 314.1322 43936.469 43936.469 -1352.215 -1352.215 38000 -17053.934 -17053.934 -17217.032 -17217.032 315.52426 315.52426 43887.33 43887.33 861.20034 861.20034 Loop time of 16.0314 on 1 procs for 1000 steps with 4000 atoms Performance: 5.389 ns/day, 4.453 hours/ns, 62.378 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.802 | 15.802 | 15.802 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051033 | 0.051033 | 0.051033 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15948 | 0.15948 | 0.15948 | 0.0 | 0.99 Other | | 0.01864 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 787584 ave 787584 max 787584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787584 Ave neighs/atom = 196.896 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 = 312.860658970753, Press = -1.23887146170276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17053.934 -17053.934 -17217.032 -17217.032 315.52426 315.52426 43887.33 43887.33 861.20034 861.20034 39000 -17048.651 -17048.651 -17215.106 -17215.106 322.02014 322.02014 43928.132 43928.132 -807.33746 -807.33746 Loop time of 16.1677 on 1 procs for 1000 steps with 4000 atoms Performance: 5.344 ns/day, 4.491 hours/ns, 61.852 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.937 | 15.937 | 15.937 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051795 | 0.051795 | 0.051795 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15977 | 0.15977 | 0.15977 | 0.0 | 0.99 Other | | 0.01874 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 788318 ave 788318 max 788318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788318 Ave neighs/atom = 197.079 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 = 312.905519458406, Press = -0.483874687283948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17048.651 -17048.651 -17215.106 -17215.106 322.02014 322.02014 43928.132 43928.132 -807.33746 -807.33746 40000 -17054.342 -17054.342 -17214.607 -17214.607 310.04281 310.04281 43910.578 43910.578 -415.56253 -415.56253 Loop time of 15.7595 on 1 procs for 1000 steps with 4000 atoms Performance: 5.482 ns/day, 4.378 hours/ns, 63.454 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.532 | 15.532 | 15.532 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051286 | 0.051286 | 0.051286 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15801 | 0.15801 | 0.15801 | 0.0 | 1.00 Other | | 0.0185 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 787594 ave 787594 max 787594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787594 Ave neighs/atom = 196.899 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 = 312.885018827646, Press = -2.20433417871303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17054.342 -17054.342 -17214.607 -17214.607 310.04281 310.04281 43910.578 43910.578 -415.56253 -415.56253 41000 -17054.529 -17054.529 -17214.58 -17214.58 309.62886 309.62886 43895.482 43895.482 545.11235 545.11235 Loop time of 15.8936 on 1 procs for 1000 steps with 4000 atoms Performance: 5.436 ns/day, 4.415 hours/ns, 62.919 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.665 | 15.665 | 15.665 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05128 | 0.05128 | 0.05128 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15823 | 0.15823 | 0.15823 | 0.0 | 1.00 Other | | 0.01916 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 788024 ave 788024 max 788024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788024 Ave neighs/atom = 197.006 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 = 312.869771440701, Press = 1.38938164176315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17054.529 -17054.529 -17214.58 -17214.58 309.62886 309.62886 43895.482 43895.482 545.11235 545.11235 42000 -17049.395 -17049.395 -17212.649 -17212.649 315.82609 315.82609 43971.22 43971.22 -2721.8737 -2721.8737 Loop time of 16.2512 on 1 procs for 1000 steps with 4000 atoms Performance: 5.317 ns/day, 4.514 hours/ns, 61.534 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.02 | 16.02 | 16.02 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052031 | 0.052031 | 0.052031 | 0.0 | 0.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16013 | 0.16013 | 0.16013 | 0.0 | 0.99 Other | | 0.01885 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 788154 ave 788154 max 788154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788154 Ave neighs/atom = 197.038 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 = 312.837800428346, Press = -2.30171358030295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17049.395 -17049.395 -17212.649 -17212.649 315.82609 315.82609 43971.22 43971.22 -2721.8737 -2721.8737 43000 -17053.47 -17053.47 -17216.693 -17216.693 315.76684 315.76684 43880.321 43880.321 1328.1393 1328.1393 Loop time of 16.2133 on 1 procs for 1000 steps with 4000 atoms Performance: 5.329 ns/day, 4.504 hours/ns, 61.678 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 | 15.984 | 15.984 | 15.984 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051689 | 0.051689 | 0.051689 | 0.0 | 0.32 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15911 | 0.15911 | 0.15911 | 0.0 | 0.98 Other | | 0.01879 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 786690 ave 786690 max 786690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786690 Ave neighs/atom = 196.673 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 = 312.865942926948, Press = -0.538850427025859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17053.47 -17053.47 -17216.693 -17216.693 315.76684 315.76684 43880.321 43880.321 1328.1393 1328.1393 44000 -17051.148 -17051.148 -17214.378 -17214.378 315.77871 315.77871 43950.551 43950.551 -1875.8586 -1875.8586 Loop time of 15.8849 on 1 procs for 1000 steps with 4000 atoms Performance: 5.439 ns/day, 4.412 hours/ns, 62.953 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 | 15.658 | 15.658 | 15.658 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050973 | 0.050973 | 0.050973 | 0.0 | 0.32 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15775 | 0.15775 | 0.15775 | 0.0 | 0.99 Other | | 0.01844 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 788458 ave 788458 max 788458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788458 Ave neighs/atom = 197.114 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 = 312.929781794436, Press = 0.0132870465088464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17051.148 -17051.148 -17214.378 -17214.378 315.77871 315.77871 43950.551 43950.551 -1875.8586 -1875.8586 45000 -17052.222 -17052.222 -17215.834 -17215.834 316.51716 316.51716 43900.423 43900.423 361.33353 361.33353 Loop time of 15.7968 on 1 procs for 1000 steps with 4000 atoms Performance: 5.469 ns/day, 4.388 hours/ns, 63.304 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 | 15.569 | 15.569 | 15.569 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050993 | 0.050993 | 0.050993 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15798 | 0.15798 | 0.15798 | 0.0 | 1.00 Other | | 0.01857 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 787066 ave 787066 max 787066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787066 Ave neighs/atom = 196.767 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 = 312.946738533913, Press = -1.89003770349414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17052.222 -17052.222 -17215.834 -17215.834 316.51716 316.51716 43900.423 43900.423 361.33353 361.33353 46000 -17052.738 -17052.738 -17215.175 -17215.175 314.24427 314.24427 43912.682 43912.682 -150.82278 -150.82278 Loop time of 15.9139 on 1 procs for 1000 steps with 4000 atoms Performance: 5.429 ns/day, 4.421 hours/ns, 62.838 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 | 15.686 | 15.686 | 15.686 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050903 | 0.050903 | 0.050903 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15814 | 0.15814 | 0.15814 | 0.0 | 0.99 Other | | 0.01844 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 788002 ave 788002 max 788002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788002 Ave neighs/atom = 197 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 = 312.97992048007, Press = -0.436602088321155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17052.738 -17052.738 -17215.175 -17215.175 314.24427 314.24427 43912.682 43912.682 -150.82278 -150.82278 47000 -17049.757 -17049.757 -17210.647 -17210.647 311.25269 311.25269 43916.686 43916.686 45.150414 45.150414 Loop time of 16.4083 on 1 procs for 1000 steps with 4000 atoms Performance: 5.266 ns/day, 4.558 hours/ns, 60.945 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 | 16.176 | 16.176 | 16.176 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052062 | 0.052062 | 0.052062 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16136 | 0.16136 | 0.16136 | 0.0 | 0.98 Other | | 0.0191 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 787672 ave 787672 max 787672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787672 Ave neighs/atom = 196.918 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 = 312.97013373503, Press = -1.40611701500326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17049.757 -17049.757 -17210.647 -17210.647 311.25269 311.25269 43916.686 43916.686 45.150414 45.150414 48000 -17050.498 -17050.498 -17212.16 -17212.16 312.74614 312.74614 43898.276 43898.276 500.16396 500.16396 Loop time of 16.0484 on 1 procs for 1000 steps with 4000 atoms Performance: 5.384 ns/day, 4.458 hours/ns, 62.311 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 | 15.819 | 15.819 | 15.819 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051791 | 0.051791 | 0.051791 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15877 | 0.15877 | 0.15877 | 0.0 | 0.99 Other | | 0.01857 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 787634 ave 787634 max 787634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787634 Ave neighs/atom = 196.909 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 312.96616504969, Press = -0.75945342547912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17050.498 -17050.498 -17212.16 -17212.16 312.74614 312.74614 43898.276 43898.276 500.16396 500.16396 49000 -17055.046 -17055.046 -17214.394 -17214.394 308.2697 308.2697 43921.259 43921.259 -505.89149 -505.89149 Loop time of 16.3808 on 1 procs for 1000 steps with 4000 atoms Performance: 5.274 ns/day, 4.550 hours/ns, 61.047 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 | 16.149 | 16.149 | 16.149 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052203 | 0.052203 | 0.052203 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16066 | 0.16066 | 0.16066 | 0.0 | 0.98 Other | | 0.01883 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 787820 ave 787820 max 787820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787820 Ave neighs/atom = 196.955 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 = 312.966207270365, Press = -1.53912411783339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17055.046 -17055.046 -17214.394 -17214.394 308.2697 308.2697 43921.259 43921.259 -505.89149 -505.89149 50000 -17052.594 -17052.594 -17215.619 -17215.619 315.38213 315.38213 43907.781 43907.781 -22.95409 -22.95409 Loop time of 15.9608 on 1 procs for 1000 steps with 4000 atoms Performance: 5.413 ns/day, 4.434 hours/ns, 62.653 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 | 15.732 | 15.732 | 15.732 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051615 | 0.051615 | 0.051615 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15809 | 0.15809 | 0.15809 | 0.0 | 0.99 Other | | 0.01872 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 787812 ave 787812 max 787812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787812 Ave neighs/atom = 196.953 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 = 313.006105352796, Press = -1.70852473523339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17052.594 -17052.594 -17215.619 -17215.619 315.38213 315.38213 43907.781 43907.781 -22.95409 -22.95409 51000 -17055.215 -17055.215 -17216.933 -17216.933 312.85342 312.85342 43876.207 43876.207 1156.2896 1156.2896 Loop time of 16.4089 on 1 procs for 1000 steps with 4000 atoms Performance: 5.265 ns/day, 4.558 hours/ns, 60.942 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 | 16.176 | 16.176 | 16.176 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052506 | 0.052506 | 0.052506 | 0.0 | 0.32 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.16115 | 0.16115 | 0.16115 | 0.0 | 0.98 Other | | 0.01899 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 787876 ave 787876 max 787876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787876 Ave neighs/atom = 196.969 Neighbor list builds = 0 Dangerous builds = 0 if "\${V_metal}>\${V0_metal_times1000}" then "jump SELF unstable" if "\${T}>\${T_low} && \${T}<\${T_up} && \${P}>\${P_low} && \${P}<\${P_up}" then "jump SELF break" print "flag: Temp = \${T}, Press = \${P}" flag: Temp = 313.000065774616, Press = -0.613814655506541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17055.215 -17055.215 -17216.933 -17216.933 312.85342 312.85342 43876.207 43876.207 1156.2896 1156.2896 52000 -17048.977 -17048.977 -17211.399 -17211.399 314.21688 314.21688 43951.913 43951.913 -1577.6982 -1577.6982 Loop time of 16.2269 on 1 procs for 1000 steps with 4000 atoms Performance: 5.325 ns/day, 4.507 hours/ns, 61.626 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 | 15.997 | 15.997 | 15.997 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051387 | 0.051387 | 0.051387 | 0.0 | 0.32 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15955 | 0.15955 | 0.15955 | 0.0 | 0.98 Other | | 0.0186 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 788558 ave 788558 max 788558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788558 Ave neighs/atom = 197.139 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 = 313.042205181191, Press = -1.08829578207762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17048.977 -17048.977 -17211.399 -17211.399 314.21688 314.21688 43951.913 43951.913 -1577.6982 -1577.6982 53000 -17052.333 -17052.333 -17214.069 -17214.069 312.88863 312.88863 43872.118 43872.118 1651.5265 1651.5265 Loop time of 16.0213 on 1 procs for 1000 steps with 4000 atoms Performance: 5.393 ns/day, 4.450 hours/ns, 62.417 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 | 15.792 | 15.792 | 15.792 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051675 | 0.051675 | 0.051675 | 0.0 | 0.32 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15894 | 0.15894 | 0.15894 | 0.0 | 0.99 Other | | 0.01868 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 787004 ave 787004 max 787004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787004 Ave neighs/atom = 196.751 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 = 313.060649261404, Press = -1.51383490250974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17052.333 -17052.333 -17214.069 -17214.069 312.88863 312.88863 43872.118 43872.118 1651.5265 1651.5265 54000 -17052.317 -17052.317 -17216.568 -17216.568 317.7545 317.7545 43917.293 43917.293 -288.70698 -288.70698 Loop time of 15.9223 on 1 procs for 1000 steps with 4000 atoms Performance: 5.426 ns/day, 4.423 hours/ns, 62.805 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 | 15.696 | 15.696 | 15.696 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050846 | 0.050846 | 0.050846 | 0.0 | 0.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15704 | 0.15704 | 0.15704 | 0.0 | 0.99 Other | | 0.01849 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 788224 ave 788224 max 788224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788224 Ave neighs/atom = 197.056 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 = 313.109758972508, Press = 0.486756691145281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17052.317 -17052.317 -17216.568 -17216.568 317.7545 317.7545 43917.293 43917.293 -288.70698 -288.70698 55000 -17056.005 -17056.005 -17213.861 -17213.861 305.38269 305.38269 43933.699 43933.699 -1349.2537 -1349.2537 Loop time of 16.1839 on 1 procs for 1000 steps with 4000 atoms Performance: 5.339 ns/day, 4.496 hours/ns, 61.790 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 | 15.953 | 15.953 | 15.953 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051753 | 0.051753 | 0.051753 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16019 | 0.16019 | 0.16019 | 0.0 | 0.99 Other | | 0.01868 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 787920 ave 787920 max 787920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787920 Ave neighs/atom = 196.98 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 = 313.063476129659, Press = -1.33893230895562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17056.005 -17056.005 -17213.861 -17213.861 305.38269 305.38269 43933.699 43933.699 -1349.2537 -1349.2537 56000 -17054.626 -17054.626 -17213.432 -17213.432 307.22221 307.22221 43896.937 43896.937 484.29177 484.29177 Loop time of 16.014 on 1 procs for 1000 steps with 4000 atoms Performance: 5.395 ns/day, 4.448 hours/ns, 62.446 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 | 15.784 | 15.784 | 15.784 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051321 | 0.051321 | 0.051321 | 0.0 | 0.32 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.15956 | 0.15956 | 0.15956 | 0.0 | 1.00 Other | | 0.01889 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 787546 ave 787546 max 787546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787546 Ave neighs/atom = 196.887 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 = 313.058607038869, Press = -0.702577289938237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17054.626 -17054.626 -17213.432 -17213.432 307.22221 307.22221 43896.937 43896.937 484.29177 484.29177 57000 -17053.085 -17053.085 -17214.404 -17214.404 312.08276 312.08276 43919.66 43919.66 -614.63767 -614.63767 Loop time of 16.1701 on 1 procs for 1000 steps with 4000 atoms Performance: 5.343 ns/day, 4.492 hours/ns, 61.843 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 | 15.94 | 15.94 | 15.94 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051998 | 0.051998 | 0.051998 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1596 | 0.1596 | 0.1596 | 0.0 | 0.99 Other | | 0.0188 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 787908 ave 787908 max 787908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787908 Ave neighs/atom = 196.977 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 = 313.044219088106, Press = -0.641252440750925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17053.085 -17053.085 -17214.404 -17214.404 312.08276 312.08276 43919.66 43919.66 -614.63767 -614.63767 58000 -17056.216 -17056.216 -17216.58 -17216.58 310.23496 310.23496 43896.357 43896.357 246.35282 246.35282 Loop time of 16.0947 on 1 procs for 1000 steps with 4000 atoms Performance: 5.368 ns/day, 4.471 hours/ns, 62.132 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 | 15.865 | 15.865 | 15.865 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051559 | 0.051559 | 0.051559 | 0.0 | 0.32 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.15917 | 0.15917 | 0.15917 | 0.0 | 0.99 Other | | 0.01861 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 787678 ave 787678 max 787678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787678 Ave neighs/atom = 196.919 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 = 313.064518958454, Press = -1.36177207659222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17056.216 -17056.216 -17216.58 -17216.58 310.23496 310.23496 43896.357 43896.357 246.35282 246.35282 59000 -17051.969 -17051.969 -17215.243 -17215.243 315.86385 315.86385 43904.899 43904.899 36.584588 36.584588 Loop time of 15.6997 on 1 procs for 1000 steps with 4000 atoms Performance: 5.503 ns/day, 4.361 hours/ns, 63.696 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 | 15.474 | 15.474 | 15.474 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050736 | 0.050736 | 0.050736 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15678 | 0.15678 | 0.15678 | 0.0 | 1.00 Other | | 0.01833 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 788184 ave 788184 max 788184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788184 Ave neighs/atom = 197.046 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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '\${V}' file output/vol_T313.15.out 43908.2693116576 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0