# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.6131481304764748*${_u_distance} variable latticeconst_converted equal 3.6131481304764748*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61314813047647 Lattice spacing in x,y,z = 3.61315 3.61315 3.61315 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.1315 36.1315 36.1315) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000942945 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cu__MO_173787283511_004 pair_coeff * * Cu #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47169.0686179046 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47169.0686179046/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47169.0686179046/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47169.0686179046/(1*1*${_u_distance}) variable V0_metal equal 47169.0686179046/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47169.0686179046*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47169.0686179046 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.434 | 9.434 | 9.434 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13827.528 -13827.528 -13979.06 -13979.06 293.15 293.15 47169.069 47169.069 3431.3683 3431.3683 1000 -13665.92 -13665.92 -13819.773 -13819.773 297.63958 297.63958 47688.478 47688.478 -1885.8296 -1885.8296 Loop time of 46.2625 on 1 procs for 1000 steps with 4000 atoms Performance: 1.868 ns/day, 12.851 hours/ns, 21.616 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.89 | 45.89 | 45.89 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090736 | 0.090736 | 0.090736 | 0.0 | 0.20 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.25279 | 0.25279 | 0.25279 | 0.0 | 0.55 Other | | 0.02856 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 380 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13665.92 -13665.92 -13819.773 -13819.773 297.63958 297.63958 47688.478 47688.478 -1885.8296 -1885.8296 2000 -13675.307 -13675.307 -13828.941 -13828.941 297.21651 297.21651 47560.089 47560.089 1054.4741 1054.4741 Loop time of 42.8586 on 1 procs for 1000 steps with 4000 atoms Performance: 2.016 ns/day, 11.905 hours/ns, 23.333 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.483 | 42.483 | 42.483 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093831 | 0.093831 | 0.093831 | 0.0 | 0.22 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.25254 | 0.25254 | 0.25254 | 0.0 | 0.59 Other | | 0.02939 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53999e+06 ave 1.53999e+06 max 1.53999e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1539988 Ave neighs/atom = 384.997 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13675.307 -13675.307 -13828.941 -13828.941 297.21651 297.21651 47560.089 47560.089 1054.4741 1054.4741 3000 -13673.373 -13673.373 -13827.424 -13827.424 298.02054 298.02054 47624.455 47624.455 -601.93387 -601.93387 Loop time of 45.213 on 1 procs for 1000 steps with 4000 atoms Performance: 1.911 ns/day, 12.559 hours/ns, 22.118 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.769 | 44.769 | 44.769 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10543 | 0.10543 | 0.10543 | 0.0 | 0.23 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.27486 | 0.27486 | 0.27486 | 0.0 | 0.61 Other | | 0.06321 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54265e+06 ave 1.54265e+06 max 1.54265e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542652 Ave neighs/atom = 385.663 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13673.373 -13673.373 -13827.424 -13827.424 298.02054 298.02054 47624.455 47624.455 -601.93387 -601.93387 4000 -13672.184 -13672.184 -13823.087 -13823.087 291.93315 291.93315 47588.004 47588.004 617.45698 617.45698 Loop time of 40.4158 on 1 procs for 1000 steps with 4000 atoms Performance: 2.138 ns/day, 11.227 hours/ns, 24.743 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.071 | 40.071 | 40.071 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092053 | 0.092053 | 0.092053 | 0.0 | 0.23 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.22432 | 0.22432 | 0.22432 | 0.0 | 0.56 Other | | 0.02878 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54155e+06 ave 1.54155e+06 max 1.54155e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541554 Ave neighs/atom = 385.389 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13672.184 -13672.184 -13823.087 -13823.087 291.93315 291.93315 47588.004 47588.004 617.45698 617.45698 5000 -13676.137 -13676.137 -13826.001 -13826.001 289.92203 289.92203 47616.712 47616.712 -413.15381 -413.15381 Loop time of 41.4383 on 1 procs for 1000 steps with 4000 atoms Performance: 2.085 ns/day, 11.511 hours/ns, 24.132 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.085 | 41.085 | 41.085 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093953 | 0.093953 | 0.093953 | 0.0 | 0.23 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.22952 | 0.22952 | 0.22952 | 0.0 | 0.55 Other | | 0.02976 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54272e+06 ave 1.54272e+06 max 1.54272e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542722 Ave neighs/atom = 385.68 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.990941133818, Press = 613.416262439844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13676.137 -13676.137 -13826.001 -13826.001 289.92203 289.92203 47616.712 47616.712 -413.15381 -413.15381 6000 -13669.908 -13669.908 -13823.148 -13823.148 296.45405 296.45405 47590.461 47590.461 565.9703 565.9703 Loop time of 42.7711 on 1 procs for 1000 steps with 4000 atoms Performance: 2.020 ns/day, 11.881 hours/ns, 23.380 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.386 | 42.386 | 42.386 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10692 | 0.10692 | 0.10692 | 0.0 | 0.25 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.24853 | 0.24853 | 0.24853 | 0.0 | 0.58 Other | | 0.02969 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5415e+06 ave 1.5415e+06 max 1.5415e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541498 Ave neighs/atom = 385.375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.717010847345, Press = -22.9346599851268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13669.908 -13669.908 -13823.148 -13823.148 296.45405 296.45405 47590.461 47590.461 565.9703 565.9703 7000 -13676.622 -13676.622 -13825.628 -13825.628 288.26281 288.26281 47593.338 47593.338 257.17281 257.17281 Loop time of 44.9164 on 1 procs for 1000 steps with 4000 atoms Performance: 1.924 ns/day, 12.477 hours/ns, 22.264 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.535 | 44.535 | 44.535 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092466 | 0.092466 | 0.092466 | 0.0 | 0.21 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.25975 | 0.25975 | 0.25975 | 0.0 | 0.58 Other | | 0.02927 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54281e+06 ave 1.54281e+06 max 1.54281e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542810 Ave neighs/atom = 385.702 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.921201415414, Press = 50.2946615146227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13676.622 -13676.622 -13825.628 -13825.628 288.26281 288.26281 47593.338 47593.338 257.17281 257.17281 8000 -13671.192 -13671.192 -13826.983 -13826.983 301.38802 301.38802 47622.546 47622.546 -516.31579 -516.31579 Loop time of 45.1396 on 1 procs for 1000 steps with 4000 atoms Performance: 1.914 ns/day, 12.539 hours/ns, 22.154 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.714 | 44.714 | 44.714 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093513 | 0.093513 | 0.093513 | 0.0 | 0.21 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.30276 | 0.30276 | 0.30276 | 0.0 | 0.67 Other | | 0.02969 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54231e+06 ave 1.54231e+06 max 1.54231e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542306 Ave neighs/atom = 385.577 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.157047738627, Press = 0.361544015864267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13671.192 -13671.192 -13826.983 -13826.983 301.38802 301.38802 47622.546 47622.546 -516.31579 -516.31579 9000 -13672.162 -13672.162 -13824.952 -13824.952 295.58252 295.58252 47587.217 47587.217 533.47287 533.47287 Loop time of 44.8457 on 1 procs for 1000 steps with 4000 atoms Performance: 1.927 ns/day, 12.457 hours/ns, 22.299 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.485 | 44.485 | 44.485 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094516 | 0.094516 | 0.094516 | 0.0 | 0.21 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23614 | 0.23614 | 0.23614 | 0.0 | 0.53 Other | | 0.02957 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54134e+06 ave 1.54134e+06 max 1.54134e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541338 Ave neighs/atom = 385.334 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.142897744835, Press = 14.1383000735169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13672.162 -13672.162 -13824.952 -13824.952 295.58252 295.58252 47587.217 47587.217 533.47287 533.47287 10000 -13672.332 -13672.332 -13824.253 -13824.253 293.90069 293.90069 47631.228 47631.228 -662.79929 -662.79929 Loop time of 41.2732 on 1 procs for 1000 steps with 4000 atoms Performance: 2.093 ns/day, 11.465 hours/ns, 24.229 timesteps/s 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.919 | 40.919 | 40.919 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09332 | 0.09332 | 0.09332 | 0.0 | 0.23 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.23161 | 0.23161 | 0.23161 | 0.0 | 0.56 Other | | 0.029 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54338e+06 ave 1.54338e+06 max 1.54338e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543382 Ave neighs/atom = 385.846 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.024081803485, Press = 3.85495779738947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13672.332 -13672.332 -13824.253 -13824.253 293.90069 293.90069 47631.228 47631.228 -662.79929 -662.79929 11000 -13676.713 -13676.713 -13826.271 -13826.271 289.33055 289.33055 47564.146 47564.146 1056.0773 1056.0773 Loop time of 42.7608 on 1 procs for 1000 steps with 4000 atoms Performance: 2.021 ns/day, 11.878 hours/ns, 23.386 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.4 | 42.4 | 42.4 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093308 | 0.093308 | 0.093308 | 0.0 | 0.22 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.23772 | 0.23772 | 0.23772 | 0.0 | 0.56 Other | | 0.02947 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54164e+06 ave 1.54164e+06 max 1.54164e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541638 Ave neighs/atom = 385.409 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.106658364645, Press = 6.8318489515605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13676.713 -13676.713 -13826.271 -13826.271 289.33055 289.33055 47564.146 47564.146 1056.0773 1056.0773 12000 -13672.337 -13672.337 -13827.42 -13827.42 300.01936 300.01936 47674.552 47674.552 -2048.5311 -2048.5311 Loop time of 43.9899 on 1 procs for 1000 steps with 4000 atoms Performance: 1.964 ns/day, 12.219 hours/ns, 22.733 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.608 | 43.608 | 43.608 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092855 | 0.092855 | 0.092855 | 0.0 | 0.21 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.2596 | 0.2596 | 0.2596 | 0.0 | 0.59 Other | | 0.02899 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54369e+06 ave 1.54369e+06 max 1.54369e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543688 Ave neighs/atom = 385.922 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.006340405802, Press = 4.55536929785921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13672.337 -13672.337 -13827.42 -13827.42 300.01936 300.01936 47674.552 47674.552 -2048.5311 -2048.5311 13000 -13677.654 -13677.654 -13828.887 -13828.887 292.57148 292.57148 47535.665 47535.665 1732.0147 1732.0147 Loop time of 41.6294 on 1 procs for 1000 steps with 4000 atoms Performance: 2.075 ns/day, 11.564 hours/ns, 24.021 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.272 | 41.272 | 41.272 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093168 | 0.093168 | 0.093168 | 0.0 | 0.22 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.23457 | 0.23457 | 0.23457 | 0.0 | 0.56 Other | | 0.0295 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53987e+06 ave 1.53987e+06 max 1.53987e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1539874 Ave neighs/atom = 384.969 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.851166568922, Press = 2.26885720398803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13677.654 -13677.654 -13828.887 -13828.887 292.57148 292.57148 47535.665 47535.665 1732.0147 1732.0147 14000 -13671.299 -13671.299 -13824.78 -13824.78 296.91883 296.91883 47658.445 47658.445 -1429.0892 -1429.0892 Loop time of 40.6885 on 1 procs for 1000 steps with 4000 atoms Performance: 2.123 ns/day, 11.302 hours/ns, 24.577 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.333 | 40.333 | 40.333 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092705 | 0.092705 | 0.092705 | 0.0 | 0.23 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.23316 | 0.23316 | 0.23316 | 0.0 | 0.57 Other | | 0.02927 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5436e+06 ave 1.5436e+06 max 1.5436e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543600 Ave neighs/atom = 385.9 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.730174730936, Press = 5.94185641730287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13671.299 -13671.299 -13824.78 -13824.78 296.91883 296.91883 47658.445 47658.445 -1429.0892 -1429.0892 15000 -13675.671 -13675.671 -13827.33 -13827.33 293.39312 293.39312 47571.402 47571.402 822.01299 822.01299 Loop time of 40.7108 on 1 procs for 1000 steps with 4000 atoms Performance: 2.122 ns/day, 11.309 hours/ns, 24.564 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.355 | 40.355 | 40.355 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092769 | 0.092769 | 0.092769 | 0.0 | 0.23 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.23351 | 0.23351 | 0.23351 | 0.0 | 0.57 Other | | 0.02937 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5402e+06 ave 1.5402e+06 max 1.5402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540202 Ave neighs/atom = 385.05 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.771331516256, Press = 0.560796784971718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13675.671 -13675.671 -13827.33 -13827.33 293.39312 293.39312 47571.402 47571.402 822.01299 822.01299 16000 -13671.643 -13671.643 -13824.943 -13824.943 296.56909 296.56909 47629.023 47629.023 -596.14261 -596.14261 Loop time of 40.8036 on 1 procs for 1000 steps with 4000 atoms Performance: 2.117 ns/day, 11.334 hours/ns, 24.508 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.448 | 40.448 | 40.448 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092442 | 0.092442 | 0.092442 | 0.0 | 0.23 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.2338 | 0.2338 | 0.2338 | 0.0 | 0.57 Other | | 0.02914 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54333e+06 ave 1.54333e+06 max 1.54333e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543332 Ave neighs/atom = 385.833 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.704434216351, Press = 5.69657496909953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13671.643 -13671.643 -13824.943 -13824.943 296.56909 296.56909 47629.023 47629.023 -596.14261 -596.14261 17000 -13678.528 -13678.528 -13826.597 -13826.597 286.45007 286.45007 47596.649 47596.649 98.749276 98.749276 Loop time of 40.97 on 1 procs for 1000 steps with 4000 atoms Performance: 2.109 ns/day, 11.381 hours/ns, 24.408 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.614 | 40.614 | 40.614 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092685 | 0.092685 | 0.092685 | 0.0 | 0.23 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.23411 | 0.23411 | 0.23411 | 0.0 | 0.57 Other | | 0.02938 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54141e+06 ave 1.54141e+06 max 1.54141e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541414 Ave neighs/atom = 385.353 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.623560522934, Press = 1.67543423514178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13678.528 -13678.528 -13826.597 -13826.597 286.45007 286.45007 47596.649 47596.649 98.749276 98.749276 18000 -13671.187 -13671.187 -13822.266 -13822.266 292.27345 292.27345 47613.901 47613.901 -63.408841 -63.408841 Loop time of 41.0409 on 1 procs for 1000 steps with 4000 atoms Performance: 2.105 ns/day, 11.400 hours/ns, 24.366 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.683 | 40.683 | 40.683 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093351 | 0.093351 | 0.093351 | 0.0 | 0.23 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.23497 | 0.23497 | 0.23497 | 0.0 | 0.57 Other | | 0.02964 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54221e+06 ave 1.54221e+06 max 1.54221e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542206 Ave neighs/atom = 385.551 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.615174023092, Press = 3.66695124413913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13671.187 -13671.187 -13822.266 -13822.266 292.27345 292.27345 47613.901 47613.901 -63.408841 -63.408841 19000 -13673.796 -13673.796 -13824.469 -13824.469 291.48783 291.48783 47601.01 47601.01 157.4475 157.4475 Loop time of 41.1172 on 1 procs for 1000 steps with 4000 atoms Performance: 2.101 ns/day, 11.421 hours/ns, 24.321 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.759 | 40.759 | 40.759 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092796 | 0.092796 | 0.092796 | 0.0 | 0.23 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23576 | 0.23576 | 0.23576 | 0.0 | 0.57 Other | | 0.02927 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54253e+06 ave 1.54253e+06 max 1.54253e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542530 Ave neighs/atom = 385.632 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.6019915533, Press = 1.05315928998515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13673.796 -13673.796 -13824.469 -13824.469 291.48783 291.48783 47601.01 47601.01 157.4475 157.4475 20000 -13672.215 -13672.215 -13824.393 -13824.393 294.39962 294.39962 47598.258 47598.258 271.84283 271.84283 Loop time of 41.9118 on 1 procs for 1000 steps with 4000 atoms Performance: 2.061 ns/day, 11.642 hours/ns, 23.860 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.549 | 41.549 | 41.549 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094063 | 0.094063 | 0.094063 | 0.0 | 0.22 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.23885 | 0.23885 | 0.23885 | 0.0 | 0.57 Other | | 0.0301 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54218e+06 ave 1.54218e+06 max 1.54218e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542182 Ave neighs/atom = 385.546 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.553455156508, Press = 5.35713212674899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13672.215 -13672.215 -13824.393 -13824.393 294.39962 294.39962 47598.258 47598.258 271.84283 271.84283 21000 -13675.798 -13675.798 -13827.715 -13827.715 293.89534 293.89534 47639.218 47639.218 -1116.6321 -1116.6321 Loop time of 38.2709 on 1 procs for 1000 steps with 4000 atoms Performance: 2.258 ns/day, 10.631 hours/ns, 26.130 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.934 | 37.934 | 37.934 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088395 | 0.088395 | 0.088395 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22076 | 0.22076 | 0.22076 | 0.0 | 0.58 Other | | 0.02772 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54296e+06 ave 1.54296e+06 max 1.54296e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542964 Ave neighs/atom = 385.741 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.587277189703, Press = -2.66139971037207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13675.798 -13675.798 -13827.715 -13827.715 293.89534 293.89534 47639.218 47639.218 -1116.6321 -1116.6321 22000 -13670.741 -13670.741 -13827.237 -13827.237 302.75238 302.75238 47572.755 47572.755 879.58859 879.58859 Loop time of 38.8738 on 1 procs for 1000 steps with 4000 atoms Performance: 2.223 ns/day, 10.798 hours/ns, 25.724 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.535 | 38.535 | 38.535 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08843 | 0.08843 | 0.08843 | 0.0 | 0.23 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.22224 | 0.22224 | 0.22224 | 0.0 | 0.57 Other | | 0.02799 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5404e+06 ave 1.5404e+06 max 1.5404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540402 Ave neighs/atom = 385.101 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.74509655761, Press = 4.59963577797673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13670.741 -13670.741 -13827.237 -13827.237 302.75238 302.75238 47572.755 47572.755 879.58859 879.58859 23000 -13674.982 -13674.982 -13825.214 -13825.214 290.63498 290.63498 47635.57 47635.57 -908.4919 -908.4919 Loop time of 38.2992 on 1 procs for 1000 steps with 4000 atoms Performance: 2.256 ns/day, 10.639 hours/ns, 26.110 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.963 | 37.963 | 37.963 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087827 | 0.087827 | 0.087827 | 0.0 | 0.23 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.22068 | 0.22068 | 0.22068 | 0.0 | 0.58 Other | | 0.02736 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54324e+06 ave 1.54324e+06 max 1.54324e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543238 Ave neighs/atom = 385.81 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.750927632829, Press = 0.324272239392959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13674.982 -13674.982 -13825.214 -13825.214 290.63498 290.63498 47635.57 47635.57 -908.4919 -908.4919 24000 -13673.625 -13673.625 -13826.401 -13826.401 295.55548 295.55548 47566.203 47566.203 1042.0574 1042.0574 Loop time of 38.9704 on 1 procs for 1000 steps with 4000 atoms Performance: 2.217 ns/day, 10.825 hours/ns, 25.660 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.63 | 38.63 | 38.63 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089113 | 0.089113 | 0.089113 | 0.0 | 0.23 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22332 | 0.22332 | 0.22332 | 0.0 | 0.57 Other | | 0.02788 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54205e+06 ave 1.54205e+06 max 1.54205e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542048 Ave neighs/atom = 385.512 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.712774647983, Press = 2.9472684089411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13673.625 -13673.625 -13826.401 -13826.401 295.55548 295.55548 47566.203 47566.203 1042.0574 1042.0574 25000 -13676.846 -13676.846 -13826.757 -13826.757 290.01285 290.01285 47649.106 47649.106 -1355.2502 -1355.2502 Loop time of 38.4898 on 1 procs for 1000 steps with 4000 atoms Performance: 2.245 ns/day, 10.692 hours/ns, 25.981 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.154 | 38.154 | 38.154 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088007 | 0.088007 | 0.088007 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22069 | 0.22069 | 0.22069 | 0.0 | 0.57 Other | | 0.02742 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54361e+06 ave 1.54361e+06 max 1.54361e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543610 Ave neighs/atom = 385.902 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.716195606783, Press = 1.00796699330941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13676.846 -13676.846 -13826.757 -13826.757 290.01285 290.01285 47649.106 47649.106 -1355.2502 -1355.2502 26000 -13670.834 -13670.834 -13827.051 -13827.051 302.21225 302.21225 47514.606 47514.606 2558.3531 2558.3531 Loop time of 37.9856 on 1 procs for 1000 steps with 4000 atoms Performance: 2.275 ns/day, 10.552 hours/ns, 26.326 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.652 | 37.652 | 37.652 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087202 | 0.087202 | 0.087202 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.2187 | 0.2187 | 0.2187 | 0.0 | 0.58 Other | | 0.0273 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54108e+06 ave 1.54108e+06 max 1.54108e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541078 Ave neighs/atom = 385.269 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.788700690406, Press = 1.53957843009491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13670.834 -13670.834 -13827.051 -13827.051 302.21225 302.21225 47514.606 47514.606 2558.3531 2558.3531 27000 -13672.903 -13672.903 -13823.748 -13823.748 291.81957 291.81957 47691.292 47691.292 -2312.0799 -2312.0799 Loop time of 37.6467 on 1 procs for 1000 steps with 4000 atoms Performance: 2.295 ns/day, 10.457 hours/ns, 26.563 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.315 | 37.315 | 37.315 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086663 | 0.086663 | 0.086663 | 0.0 | 0.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.21781 | 0.21781 | 0.21781 | 0.0 | 0.58 Other | | 0.02704 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54542e+06 ave 1.54542e+06 max 1.54542e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1545424 Ave neighs/atom = 386.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.784386762432, Press = 2.96353856266827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13672.903 -13672.903 -13823.748 -13823.748 291.81957 291.81957 47691.292 47691.292 -2312.0799 -2312.0799 28000 -13674.919 -13674.919 -13825.453 -13825.453 291.21702 291.21702 47568.485 47568.485 1017.0624 1017.0624 Loop time of 38.1791 on 1 procs for 1000 steps with 4000 atoms Performance: 2.263 ns/day, 10.605 hours/ns, 26.192 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.845 | 37.845 | 37.845 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087602 | 0.087602 | 0.087602 | 0.0 | 0.23 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.21895 | 0.21895 | 0.21895 | 0.0 | 0.57 Other | | 0.0275 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54003e+06 ave 1.54003e+06 max 1.54003e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540032 Ave neighs/atom = 385.008 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.824704803998, Press = 0.851041883811899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13674.919 -13674.919 -13825.453 -13825.453 291.21702 291.21702 47568.485 47568.485 1017.0624 1017.0624 29000 -13673.598 -13673.598 -13824.905 -13824.905 292.71376 292.71376 47624.53 47624.53 -518.90012 -518.90012 Loop time of 38.0707 on 1 procs for 1000 steps with 4000 atoms Performance: 2.269 ns/day, 10.575 hours/ns, 26.267 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.736 | 37.736 | 37.736 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087419 | 0.087419 | 0.087419 | 0.0 | 0.23 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.2195 | 0.2195 | 0.2195 | 0.0 | 0.58 Other | | 0.02747 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54346e+06 ave 1.54346e+06 max 1.54346e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543462 Ave neighs/atom = 385.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.787121360502, Press = 2.32636313440532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13673.598 -13673.598 -13824.905 -13824.905 292.71376 292.71376 47624.53 47624.53 -518.90012 -518.90012 30000 -13673.634 -13673.634 -13826.171 -13826.171 295.09236 295.09236 47590.428 47590.428 363.81538 363.81538 Loop time of 34.0594 on 1 procs for 1000 steps with 4000 atoms Performance: 2.537 ns/day, 9.461 hours/ns, 29.361 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.753 | 33.753 | 33.753 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079931 | 0.079931 | 0.079931 | 0.0 | 0.23 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.20145 | 0.20145 | 0.20145 | 0.0 | 0.59 Other | | 0.02453 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54232e+06 ave 1.54232e+06 max 1.54232e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542324 Ave neighs/atom = 385.581 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.756680958047, Press = 0.384535071471173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13673.634 -13673.634 -13826.171 -13826.171 295.09236 295.09236 47590.428 47590.428 363.81538 363.81538 31000 -13672.81 -13672.81 -13822.814 -13822.814 290.19404 290.19404 47628.32 47628.32 -515.01979 -515.01979 Loop time of 33.4158 on 1 procs for 1000 steps with 4000 atoms Performance: 2.586 ns/day, 9.282 hours/ns, 29.926 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.115 | 33.115 | 33.115 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078533 | 0.078533 | 0.078533 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.19774 | 0.19774 | 0.19774 | 0.0 | 0.59 Other | | 0.02478 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54278e+06 ave 1.54278e+06 max 1.54278e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542776 Ave neighs/atom = 385.694 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.749026294602, Press = 3.80013218420542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13672.81 -13672.81 -13822.814 -13822.814 290.19404 290.19404 47628.32 47628.32 -515.01979 -515.01979 32000 -13677.505 -13677.505 -13827.868 -13827.868 290.88652 290.88652 47604.081 47604.081 -174.42214 -174.42214 Loop time of 35.3839 on 1 procs for 1000 steps with 4000 atoms Performance: 2.442 ns/day, 9.829 hours/ns, 28.261 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.071 | 35.071 | 35.071 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08208 | 0.08208 | 0.08208 | 0.0 | 0.23 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.20578 | 0.20578 | 0.20578 | 0.0 | 0.58 Other | | 0.0255 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54215e+06 ave 1.54215e+06 max 1.54215e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542146 Ave neighs/atom = 385.536 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.755195170611, Press = -1.56151204192107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13677.505 -13677.505 -13827.868 -13827.868 290.88652 290.88652 47604.081 47604.081 -174.42214 -174.42214 33000 -13673.065 -13673.065 -13824.813 -13824.813 293.56786 293.56786 47591.953 47591.953 395.24775 395.24775 Loop time of 30.2702 on 1 procs for 1000 steps with 4000 atoms Performance: 2.854 ns/day, 8.408 hours/ns, 33.036 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.996 | 29.996 | 29.996 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072244 | 0.072244 | 0.072244 | 0.0 | 0.24 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.18035 | 0.18035 | 0.18035 | 0.0 | 0.60 Other | | 0.02182 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54223e+06 ave 1.54223e+06 max 1.54223e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542232 Ave neighs/atom = 385.558 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.70260859867, Press = 3.14213724260916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13673.065 -13673.065 -13824.813 -13824.813 293.56786 293.56786 47591.953 47591.953 395.24775 395.24775 34000 -13677.316 -13677.316 -13827.34 -13827.34 290.23161 290.23161 47622.467 47622.467 -660.35822 -660.35822 Loop time of 30.1708 on 1 procs for 1000 steps with 4000 atoms Performance: 2.864 ns/day, 8.381 hours/ns, 33.145 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.898 | 29.898 | 29.898 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07184 | 0.07184 | 0.07184 | 0.0 | 0.24 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.17938 | 0.17938 | 0.17938 | 0.0 | 0.59 Other | | 0.02172 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54324e+06 ave 1.54324e+06 max 1.54324e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543240 Ave neighs/atom = 385.81 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.679130085216, Press = 0.141873586885585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13677.316 -13677.316 -13827.34 -13827.34 290.23161 290.23161 47622.467 47622.467 -660.35822 -660.35822 35000 -13673.03 -13673.03 -13826.928 -13826.928 297.72734 297.72734 47577.788 47577.788 708.8561 708.8561 Loop time of 31.0554 on 1 procs for 1000 steps with 4000 atoms Performance: 2.782 ns/day, 8.626 hours/ns, 32.201 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.777 | 30.777 | 30.777 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072928 | 0.072928 | 0.072928 | 0.0 | 0.23 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.1834 | 0.1834 | 0.1834 | 0.0 | 0.59 Other | | 0.02225 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54173e+06 ave 1.54173e+06 max 1.54173e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541730 Ave neighs/atom = 385.433 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.693785900461, Press = 2.11433897618504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13673.03 -13673.03 -13826.928 -13826.928 297.72734 297.72734 47577.788 47577.788 708.8561 708.8561 36000 -13674.463 -13674.463 -13825.805 -13825.805 292.78065 292.78065 47659.684 47659.684 -1555.9937 -1555.9937 Loop time of 30.1474 on 1 procs for 1000 steps with 4000 atoms Performance: 2.866 ns/day, 8.374 hours/ns, 33.170 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.875 | 29.875 | 29.875 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071328 | 0.071328 | 0.071328 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17895 | 0.17895 | 0.17895 | 0.0 | 0.59 Other | | 0.02181 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54315e+06 ave 1.54315e+06 max 1.54315e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543154 Ave neighs/atom = 385.788 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.690306074341, Press = 0.302332443223769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13674.463 -13674.463 -13825.805 -13825.805 292.78065 292.78065 47659.684 47659.684 -1555.9937 -1555.9937 37000 -13671.155 -13671.155 -13823.258 -13823.258 294.2527 294.2527 47492.346 47492.346 3306.6341 3306.6341 Loop time of 30.3552 on 1 procs for 1000 steps with 4000 atoms Performance: 2.846 ns/day, 8.432 hours/ns, 32.943 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.082 | 30.082 | 30.082 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071734 | 0.071734 | 0.071734 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.17981 | 0.17981 | 0.17981 | 0.0 | 0.59 Other | | 0.02186 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54057e+06 ave 1.54057e+06 max 1.54057e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540568 Ave neighs/atom = 385.142 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.756604520464, Press = 2.35893407605611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13671.155 -13671.155 -13823.258 -13823.258 294.2527 294.2527 47492.346 47492.346 3306.6341 3306.6341 38000 -13676.756 -13676.756 -13824.45 -13824.45 285.72308 285.72308 47664.188 47664.188 -1708.1839 -1708.1839 Loop time of 30.7778 on 1 procs for 1000 steps with 4000 atoms Performance: 2.807 ns/day, 8.549 hours/ns, 32.491 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.501 | 30.501 | 30.501 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072394 | 0.072394 | 0.072394 | 0.0 | 0.24 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.18226 | 0.18226 | 0.18226 | 0.0 | 0.59 Other | | 0.02239 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54718e+06 ave 1.54718e+06 max 1.54718e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1547180 Ave neighs/atom = 386.795 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.780285783943, Press = 1.15062854281748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13676.756 -13676.756 -13824.45 -13824.45 285.72308 285.72308 47664.188 47664.188 -1708.1839 -1708.1839 39000 -13674.032 -13674.032 -13825.826 -13825.826 293.65494 293.65494 47564.857 47564.857 1113.6328 1113.6328 Loop time of 30.6688 on 1 procs for 1000 steps with 4000 atoms Performance: 2.817 ns/day, 8.519 hours/ns, 32.606 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.393 | 30.393 | 30.393 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072123 | 0.072123 | 0.072123 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18133 | 0.18133 | 0.18133 | 0.0 | 0.59 Other | | 0.02198 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54062e+06 ave 1.54062e+06 max 1.54062e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540624 Ave neighs/atom = 385.156 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.780604769215, Press = 1.28114470084586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13674.032 -13674.032 -13825.826 -13825.826 293.65494 293.65494 47564.857 47564.857 1113.6328 1113.6328 40000 -13672.924 -13672.924 -13825.536 -13825.536 295.23801 295.23801 47644.101 47644.101 -1073.3636 -1073.3636 Loop time of 30.628 on 1 procs for 1000 steps with 4000 atoms Performance: 2.821 ns/day, 8.508 hours/ns, 32.650 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.352 | 30.352 | 30.352 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07227 | 0.07227 | 0.07227 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18123 | 0.18123 | 0.18123 | 0.0 | 0.59 Other | | 0.02213 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54352e+06 ave 1.54352e+06 max 1.54352e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543524 Ave neighs/atom = 385.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.771585506429, Press = 1.31831643687201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13672.924 -13672.924 -13825.536 -13825.536 295.23801 295.23801 47644.101 47644.101 -1073.3636 -1073.3636 41000 -13674.171 -13674.171 -13825.32 -13825.32 292.40842 292.40842 47559.895 47559.895 1287.8245 1287.8245 Loop time of 30.3755 on 1 procs for 1000 steps with 4000 atoms Performance: 2.844 ns/day, 8.438 hours/ns, 32.921 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.101 | 30.101 | 30.101 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072021 | 0.072021 | 0.072021 | 0.0 | 0.24 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.00 Modify | 0.1805 | 0.1805 | 0.1805 | 0.0 | 0.59 Other | | 0.02193 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54062e+06 ave 1.54062e+06 max 1.54062e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540622 Ave neighs/atom = 385.156 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.727784284212, Press = 0.574987685192644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13674.171 -13674.171 -13825.32 -13825.32 292.40842 292.40842 47559.895 47559.895 1287.8245 1287.8245 42000 -13677.664 -13677.664 -13828.011 -13828.011 290.85714 290.85714 47664.233 47664.233 -1884.8497 -1884.8497 Loop time of 30.2408 on 1 procs for 1000 steps with 4000 atoms Performance: 2.857 ns/day, 8.400 hours/ns, 33.068 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.966 | 29.966 | 29.966 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072395 | 0.072395 | 0.072395 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18011 | 0.18011 | 0.18011 | 0.0 | 0.60 Other | | 0.02219 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54389e+06 ave 1.54389e+06 max 1.54389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543888 Ave neighs/atom = 385.972 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.721412149198, Press = 2.46004447565967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13677.664 -13677.664 -13828.011 -13828.011 290.85714 290.85714 47664.233 47664.233 -1884.8497 -1884.8497 43000 -13671.667 -13671.667 -13822.009 -13822.009 290.84657 290.84657 47569.269 47569.269 1230.3321 1230.3321 Loop time of 29.754 on 1 procs for 1000 steps with 4000 atoms Performance: 2.904 ns/day, 8.265 hours/ns, 33.609 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.484 | 29.484 | 29.484 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070964 | 0.070964 | 0.070964 | 0.0 | 0.24 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.1776 | 0.1776 | 0.1776 | 0.0 | 0.60 Other | | 0.02176 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54037e+06 ave 1.54037e+06 max 1.54037e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540374 Ave neighs/atom = 385.094 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.71427209073, Press = -0.134276126904292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13671.667 -13671.667 -13822.009 -13822.009 290.84657 290.84657 47569.269 47569.269 1230.3321 1230.3321 44000 -13672.246 -13672.246 -13825.088 -13825.088 295.68261 295.68261 47619.361 47619.361 -340.75686 -340.75686 Loop time of 30.8776 on 1 procs for 1000 steps with 4000 atoms Performance: 2.798 ns/day, 8.577 hours/ns, 32.386 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.6 | 30.6 | 30.6 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072875 | 0.072875 | 0.072875 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18222 | 0.18222 | 0.18222 | 0.0 | 0.59 Other | | 0.02219 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54387e+06 ave 1.54387e+06 max 1.54387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543866 Ave neighs/atom = 385.966 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.728745899345, Press = 1.82239776701315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13672.246 -13672.246 -13825.088 -13825.088 295.68261 295.68261 47619.361 47619.361 -340.75686 -340.75686 45000 -13675.487 -13675.487 -13825.004 -13825.004 289.25092 289.25092 47602.56 47602.56 42.939565 42.939565 Loop time of 30.9583 on 1 procs for 1000 steps with 4000 atoms Performance: 2.791 ns/day, 8.600 hours/ns, 32.302 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.68 | 30.68 | 30.68 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072948 | 0.072948 | 0.072948 | 0.0 | 0.24 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.18265 | 0.18265 | 0.18265 | 0.0 | 0.59 Other | | 0.02251 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54233e+06 ave 1.54233e+06 max 1.54233e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542326 Ave neighs/atom = 385.582 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.746934887388, Press = 0.396454536095316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13675.487 -13675.487 -13825.004 -13825.004 289.25092 289.25092 47602.56 47602.56 42.939565 42.939565 46000 -13671.995 -13671.995 -13824.78 -13824.78 295.57383 295.57383 47604.602 47604.602 113.60623 113.60623 Loop time of 30.1729 on 1 procs for 1000 steps with 4000 atoms Performance: 2.863 ns/day, 8.381 hours/ns, 33.142 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.901 | 29.901 | 29.901 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071722 | 0.071722 | 0.071722 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17888 | 0.17888 | 0.17888 | 0.0 | 0.59 Other | | 0.0217 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54247e+06 ave 1.54247e+06 max 1.54247e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542470 Ave neighs/atom = 385.618 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.712416971809, Press = 1.84165655856845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13671.995 -13671.995 -13824.78 -13824.78 295.57383 295.57383 47604.602 47604.602 113.60623 113.60623 47000 -13676.465 -13676.465 -13825.656 -13825.656 288.61932 288.61932 47628.189 47628.189 -712.24295 -712.24295 Loop time of 30.4293 on 1 procs for 1000 steps with 4000 atoms Performance: 2.839 ns/day, 8.453 hours/ns, 32.863 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.155 | 30.155 | 30.155 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072133 | 0.072133 | 0.072133 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.17996 | 0.17996 | 0.17996 | 0.0 | 0.59 Other | | 0.02191 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54237e+06 ave 1.54237e+06 max 1.54237e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542372 Ave neighs/atom = 385.593 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.709895923802, Press = -0.592677293840263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13676.465 -13676.465 -13825.656 -13825.656 288.61932 288.61932 47628.189 47628.189 -712.24295 -712.24295 48000 -13675.633 -13675.633 -13825.979 -13825.979 290.85324 290.85324 47547.34 47547.34 1597.8097 1597.8097 Loop time of 30.0736 on 1 procs for 1000 steps with 4000 atoms Performance: 2.873 ns/day, 8.354 hours/ns, 33.252 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.8 | 29.8 | 29.8 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072636 | 0.072636 | 0.072636 | 0.0 | 0.24 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.17874 | 0.17874 | 0.17874 | 0.0 | 0.59 Other | | 0.02176 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54146e+06 ave 1.54146e+06 max 1.54146e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541456 Ave neighs/atom = 385.364 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.703702065978, Press = 2.53920568383956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13675.633 -13675.633 -13825.979 -13825.979 290.85324 290.85324 47547.34 47547.34 1597.8097 1597.8097 49000 -13675.14 -13675.14 -13825.428 -13825.428 290.74164 290.74164 47627.782 47627.782 -659.57626 -659.57626 Loop time of 30.7668 on 1 procs for 1000 steps with 4000 atoms Performance: 2.808 ns/day, 8.546 hours/ns, 32.503 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.489 | 30.489 | 30.489 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072658 | 0.072658 | 0.072658 | 0.0 | 0.24 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.18232 | 0.18232 | 0.18232 | 0.0 | 0.59 Other | | 0.02236 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54384e+06 ave 1.54384e+06 max 1.54384e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543840 Ave neighs/atom = 385.96 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.665889222648, Press = 0.648430328406298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13675.14 -13675.14 -13825.428 -13825.428 290.74164 290.74164 47627.782 47627.782 -659.57626 -659.57626 50000 -13670.326 -13670.326 -13824.196 -13824.196 297.67283 297.67283 47584.96 47584.96 710.94584 710.94584 Loop time of 30.6812 on 1 procs for 1000 steps with 4000 atoms Performance: 2.816 ns/day, 8.523 hours/ns, 32.593 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.404 | 30.404 | 30.404 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072883 | 0.072883 | 0.072883 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18207 | 0.18207 | 0.18207 | 0.0 | 0.59 Other | | 0.02214 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54157e+06 ave 1.54157e+06 max 1.54157e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541570 Ave neighs/atom = 385.392 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.691745698296, Press = 1.1817546380021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13670.326 -13670.326 -13824.196 -13824.196 297.67283 297.67283 47584.96 47584.96 710.94584 710.94584 51000 -13674.679 -13674.679 -13825.257 -13825.257 291.3029 291.3029 47644.692 47644.692 -1127.6037 -1127.6037 Loop time of 30.1005 on 1 procs for 1000 steps with 4000 atoms Performance: 2.870 ns/day, 8.361 hours/ns, 33.222 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.829 | 29.829 | 29.829 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071262 | 0.071262 | 0.071262 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17857 | 0.17857 | 0.17857 | 0.0 | 0.59 Other | | 0.02172 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54341e+06 ave 1.54341e+06 max 1.54341e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543414 Ave neighs/atom = 385.853 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.730066749004, Press = 0.745099440050625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13674.679 -13674.679 -13825.257 -13825.257 291.3029 291.3029 47644.692 47644.692 -1127.6037 -1127.6037 52000 -13672.046 -13672.046 -13823.346 -13823.346 292.70085 292.70085 47545.508 47545.508 1779.6807 1779.6807 Loop time of 30.013 on 1 procs for 1000 steps with 4000 atoms Performance: 2.879 ns/day, 8.337 hours/ns, 33.319 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.741 | 29.741 | 29.741 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072029 | 0.072029 | 0.072029 | 0.0 | 0.24 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.17868 | 0.17868 | 0.17868 | 0.0 | 0.60 Other | | 0.02161 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54116e+06 ave 1.54116e+06 max 1.54116e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541164 Ave neighs/atom = 385.291 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.756080523884, Press = 1.07939101728766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13672.046 -13672.046 -13823.346 -13823.346 292.70085 292.70085 47545.508 47545.508 1779.6807 1779.6807 53000 -13671.649 -13671.649 -13821.614 -13821.614 290.11645 290.11645 47696.346 47696.346 -2346.1144 -2346.1144 Loop time of 30.5402 on 1 procs for 1000 steps with 4000 atoms Performance: 2.829 ns/day, 8.483 hours/ns, 32.744 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.266 | 30.266 | 30.266 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072048 | 0.072048 | 0.072048 | 0.0 | 0.24 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.18052 | 0.18052 | 0.18052 | 0.0 | 0.59 Other | | 0.02198 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54513e+06 ave 1.54513e+06 max 1.54513e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1545132 Ave neighs/atom = 386.283 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.729487886694, Press = 0.897007354070158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13671.649 -13671.649 -13821.614 -13821.614 290.11645 290.11645 47696.346 47696.346 -2346.1144 -2346.1144 54000 -13674.998 -13674.998 -13827.434 -13827.434 294.89743 294.89743 47554.566 47554.566 1319.7495 1319.7495 Loop time of 31.4169 on 1 procs for 1000 steps with 4000 atoms Performance: 2.750 ns/day, 8.727 hours/ns, 31.830 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.136 | 31.136 | 31.136 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073519 | 0.073519 | 0.073519 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18425 | 0.18425 | 0.18425 | 0.0 | 0.59 Other | | 0.02271 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54027e+06 ave 1.54027e+06 max 1.54027e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540268 Ave neighs/atom = 385.067 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.736111441147, Press = 0.708230701451588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13674.998 -13674.998 -13827.434 -13827.434 294.89743 294.89743 47554.566 47554.566 1319.7495 1319.7495 55000 -13674.28 -13674.28 -13825.135 -13825.135 291.83878 291.83878 47626.991 47626.991 -639.4621 -639.4621 Loop time of 30.9133 on 1 procs for 1000 steps with 4000 atoms Performance: 2.795 ns/day, 8.587 hours/ns, 32.348 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.636 | 30.636 | 30.636 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072803 | 0.072803 | 0.072803 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18233 | 0.18233 | 0.18233 | 0.0 | 0.59 Other | | 0.02228 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5439e+06 ave 1.5439e+06 max 1.5439e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543898 Ave neighs/atom = 385.974 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.743493715997, Press = 1.1918910641211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13674.28 -13674.28 -13825.135 -13825.135 291.83878 291.83878 47626.991 47626.991 -639.4621 -639.4621 56000 -13671.326 -13671.326 -13823.955 -13823.955 295.27123 295.27123 47594.246 47594.246 395.57612 395.57612 Loop time of 30.2347 on 1 procs for 1000 steps with 4000 atoms Performance: 2.858 ns/day, 8.399 hours/ns, 33.075 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.961 | 29.961 | 29.961 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071783 | 0.071783 | 0.071783 | 0.0 | 0.24 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.18004 | 0.18004 | 0.18004 | 0.0 | 0.60 Other | | 0.02208 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54252e+06 ave 1.54252e+06 max 1.54252e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542522 Ave neighs/atom = 385.63 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.753211308032, Press = 0.526308497129036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13671.326 -13671.326 -13823.955 -13823.955 295.27123 295.27123 47594.246 47594.246 395.57612 395.57612 57000 -13677.47 -13677.47 -13826.857 -13826.857 288.99766 288.99766 47605.399 47605.399 -162.75341 -162.75341 Loop time of 31.9311 on 1 procs for 1000 steps with 4000 atoms Performance: 2.706 ns/day, 8.870 hours/ns, 31.317 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.647 | 31.647 | 31.647 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073977 | 0.073977 | 0.073977 | 0.0 | 0.23 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.18719 | 0.18719 | 0.18719 | 0.0 | 0.59 Other | | 0.02309 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54324e+06 ave 1.54324e+06 max 1.54324e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543236 Ave neighs/atom = 385.809 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.748837324498, Press = 1.27398446463708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13677.47 -13677.47 -13826.857 -13826.857 288.99766 288.99766 47605.399 47605.399 -162.75341 -162.75341 58000 -13673.441 -13673.441 -13825.982 -13825.982 295.10027 295.10027 47610.327 47610.327 -157.90483 -157.90483 Loop time of 31.1033 on 1 procs for 1000 steps with 4000 atoms Performance: 2.778 ns/day, 8.640 hours/ns, 32.151 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.825 | 30.825 | 30.825 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072991 | 0.072991 | 0.072991 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18289 | 0.18289 | 0.18289 | 0.0 | 0.59 Other | | 0.0225 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54221e+06 ave 1.54221e+06 max 1.54221e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542214 Ave neighs/atom = 385.553 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.73481773162, Press = -0.0641574553227508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13673.441 -13673.441 -13825.982 -13825.982 295.10027 295.10027 47610.327 47610.327 -157.90483 -157.90483 59000 -13675.438 -13675.438 -13826.519 -13826.519 292.27546 292.27546 47575.447 47575.447 756.0375 756.0375 Loop time of 30.6475 on 1 procs for 1000 steps with 4000 atoms Performance: 2.819 ns/day, 8.513 hours/ns, 32.629 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.372 | 30.372 | 30.372 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072105 | 0.072105 | 0.072105 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18123 | 0.18123 | 0.18123 | 0.0 | 0.59 Other | | 0.02228 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54192e+06 ave 1.54192e+06 max 1.54192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541920 Ave neighs/atom = 385.48 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.706596884424, Press = 1.91871741261895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13675.438 -13675.438 -13826.519 -13826.519 292.27546 292.27546 47575.447 47575.447 756.0375 756.0375 60000 -13675.982 -13675.982 -13827.166 -13827.166 292.47634 292.47634 47636.74 47636.74 -1038.2114 -1038.2114 Loop time of 31.0589 on 1 procs for 1000 steps with 4000 atoms Performance: 2.782 ns/day, 8.627 hours/ns, 32.197 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.78 | 30.78 | 30.78 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073038 | 0.073038 | 0.073038 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18364 | 0.18364 | 0.18364 | 0.0 | 0.59 Other | | 0.02259 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54272e+06 ave 1.54272e+06 max 1.54272e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542722 Ave neighs/atom = 385.68 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.715572496906, Press = -0.0122520382442722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13675.982 -13675.982 -13827.166 -13827.166 292.47634 292.47634 47636.74 47636.74 -1038.2114 -1038.2114 61000 -13674.42 -13674.42 -13826.069 -13826.069 293.37402 293.37402 47568.344 47568.344 983.52524 983.52524 Loop time of 31.2688 on 1 procs for 1000 steps with 4000 atoms Performance: 2.763 ns/day, 8.686 hours/ns, 31.981 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.988 | 30.988 | 30.988 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073724 | 0.073724 | 0.073724 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18435 | 0.18435 | 0.18435 | 0.0 | 0.59 Other | | 0.0226 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54084e+06 ave 1.54084e+06 max 1.54084e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1540844 Ave neighs/atom = 385.211 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.752780464364, Press = 1.40947378439805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13674.42 -13674.42 -13826.069 -13826.069 293.37402 293.37402 47568.344 47568.344 983.52524 983.52524 62000 -13672.939 -13672.939 -13828.022 -13828.022 300.01843 300.01843 47634.607 47634.607 -914.3431 -914.3431 Loop time of 31.1598 on 1 procs for 1000 steps with 4000 atoms Performance: 2.773 ns/day, 8.655 hours/ns, 32.093 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.881 | 30.881 | 30.881 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073019 | 0.073019 | 0.073019 | 0.0 | 0.23 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.18311 | 0.18311 | 0.18311 | 0.0 | 0.59 Other | | 0.02249 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54348e+06 ave 1.54348e+06 max 1.54348e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543482 Ave neighs/atom = 385.87 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.790794310424, Press = 0.494731762462683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13672.939 -13672.939 -13828.022 -13828.022 300.01843 300.01843 47634.607 47634.607 -914.3431 -914.3431 63000 -13670.264 -13670.264 -13825.312 -13825.312 299.95122 299.95122 47600.704 47600.704 164.8523 164.8523 Loop time of 30.4873 on 1 procs for 1000 steps with 4000 atoms Performance: 2.834 ns/day, 8.469 hours/ns, 32.801 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.212 | 30.212 | 30.212 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072014 | 0.072014 | 0.072014 | 0.0 | 0.24 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.18076 | 0.18076 | 0.18076 | 0.0 | 0.59 Other | | 0.02206 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54128e+06 ave 1.54128e+06 max 1.54128e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541278 Ave neighs/atom = 385.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.810261648469, Press = 0.711296596692147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13670.264 -13670.264 -13825.312 -13825.312 299.95122 299.95122 47600.704 47600.704 164.8523 164.8523 64000 -13674.192 -13674.192 -13826.84 -13826.84 295.30855 295.30855 47606.491 47606.491 -135.98322 -135.98322 Loop time of 30.369 on 1 procs for 1000 steps with 4000 atoms Performance: 2.845 ns/day, 8.436 hours/ns, 32.928 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.093 | 30.093 | 30.093 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072199 | 0.072199 | 0.072199 | 0.0 | 0.24 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.18138 | 0.18138 | 0.18138 | 0.0 | 0.60 Other | | 0.02206 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54252e+06 ave 1.54252e+06 max 1.54252e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542522 Ave neighs/atom = 385.63 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.833880186701, Press = 0.735994087379135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13674.192 -13674.192 -13826.84 -13826.84 295.30855 295.30855 47606.491 47606.491 -135.98322 -135.98322 65000 -13670.457 -13670.457 -13825.58 -13825.58 300.096 300.096 47615.132 47615.132 -207.22676 -207.22676 Loop time of 30.6223 on 1 procs for 1000 steps with 4000 atoms Performance: 2.821 ns/day, 8.506 hours/ns, 32.656 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.347 | 30.347 | 30.347 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07191 | 0.07191 | 0.07191 | 0.0 | 0.23 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.18119 | 0.18119 | 0.18119 | 0.0 | 0.59 Other | | 0.02221 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54196e+06 ave 1.54196e+06 max 1.54196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541962 Ave neighs/atom = 385.49 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.823596892124, Press = 0.608199501903381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13670.457 -13670.457 -13825.58 -13825.58 300.096 300.096 47615.132 47615.132 -207.22676 -207.22676 66000 -13675.232 -13675.232 -13826.502 -13826.502 292.64187 292.64187 47603.637 47603.637 -34.390161 -34.390161 Loop time of 30.4638 on 1 procs for 1000 steps with 4000 atoms Performance: 2.836 ns/day, 8.462 hours/ns, 32.826 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.189 | 30.189 | 30.189 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071928 | 0.071928 | 0.071928 | 0.0 | 0.24 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.18045 | 0.18045 | 0.18045 | 0.0 | 0.59 Other | | 0.0219 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54171e+06 ave 1.54171e+06 max 1.54171e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541710 Ave neighs/atom = 385.428 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.849801857697, Press = 0.621282995260114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13675.232 -13675.232 -13826.502 -13826.502 292.64187 292.64187 47603.637 47603.637 -34.390161 -34.390161 67000 -13668.855 -13668.855 -13822.584 -13822.584 297.39958 297.39958 47602.31 47602.31 327.89379 327.89379 Loop time of 30.1276 on 1 procs for 1000 steps with 4000 atoms Performance: 2.868 ns/day, 8.369 hours/ns, 33.192 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.853 | 29.853 | 29.853 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072675 | 0.072675 | 0.072675 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17942 | 0.17942 | 0.17942 | 0.0 | 0.60 Other | | 0.02207 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54166e+06 ave 1.54166e+06 max 1.54166e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541658 Ave neighs/atom = 385.414 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.881808192935, Press = 0.763516214519152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13668.855 -13668.855 -13822.584 -13822.584 297.39958 297.39958 47602.31 47602.31 327.89379 327.89379 68000 -13677.367 -13677.367 -13827.324 -13827.324 290.10192 290.10192 47616.724 47616.724 -478.89448 -478.89448 Loop time of 34.7896 on 1 procs for 1000 steps with 4000 atoms Performance: 2.483 ns/day, 9.664 hours/ns, 28.744 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.477 | 34.477 | 34.477 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081612 | 0.081612 | 0.081612 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.20603 | 0.20603 | 0.20603 | 0.0 | 0.59 Other | | 0.02529 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54212e+06 ave 1.54212e+06 max 1.54212e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542124 Ave neighs/atom = 385.531 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.89737962461, Press = 0.451941054757127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13677.367 -13677.367 -13827.324 -13827.324 290.10192 290.10192 47616.724 47616.724 -478.89448 -478.89448 69000 -13672.444 -13672.444 -13824.328 -13824.328 293.82856 293.82856 47572.782 47572.782 998.63035 998.63035 Loop time of 35.27 on 1 procs for 1000 steps with 4000 atoms Performance: 2.450 ns/day, 9.797 hours/ns, 28.353 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.957 | 34.957 | 34.957 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082233 | 0.082233 | 0.082233 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20539 | 0.20539 | 0.20539 | 0.0 | 0.58 Other | | 0.02545 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54143e+06 ave 1.54143e+06 max 1.54143e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541430 Ave neighs/atom = 385.358 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.903593551706, Press = 0.861062592518358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13672.444 -13672.444 -13824.328 -13824.328 293.82856 293.82856 47572.782 47572.782 998.63035 998.63035 70000 -13669.962 -13669.962 -13823.388 -13823.388 296.81359 296.81359 47672.732 47672.732 -1721.1939 -1721.1939 Loop time of 34.5767 on 1 procs for 1000 steps with 4000 atoms Performance: 2.499 ns/day, 9.605 hours/ns, 28.921 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.268 | 34.268 | 34.268 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080991 | 0.080991 | 0.080991 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.20227 | 0.20227 | 0.20227 | 0.0 | 0.58 Other | | 0.0251 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54293e+06 ave 1.54293e+06 max 1.54293e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542932 Ave neighs/atom = 385.733 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.915739536366, Press = 0.317122034688032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13669.962 -13669.962 -13823.388 -13823.388 296.81359 296.81359 47672.732 47672.732 -1721.1939 -1721.1939 71000 -13673.119 -13673.119 -13826.082 -13826.082 295.91722 295.91722 47536.744 47536.744 1914.0552 1914.0552 Loop time of 34.6013 on 1 procs for 1000 steps with 4000 atoms Performance: 2.497 ns/day, 9.611 hours/ns, 28.901 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.292 | 34.292 | 34.292 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081137 | 0.081137 | 0.081137 | 0.0 | 0.23 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.20238 | 0.20238 | 0.20238 | 0.0 | 0.58 Other | | 0.02571 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53997e+06 ave 1.53997e+06 max 1.53997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1539970 Ave neighs/atom = 384.993 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.954504118165, Press = 0.689427002227891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13673.119 -13673.119 -13826.082 -13826.082 295.91722 295.91722 47536.744 47536.744 1914.0552 1914.0552 72000 -13671.024 -13671.024 -13823.149 -13823.149 294.29695 294.29695 47663.358 47663.358 -1470.9614 -1470.9614 Loop time of 33.9556 on 1 procs for 1000 steps with 4000 atoms Performance: 2.544 ns/day, 9.432 hours/ns, 29.450 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.652 | 33.652 | 33.652 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08016 | 0.08016 | 0.08016 | 0.0 | 0.24 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.19926 | 0.19926 | 0.19926 | 0.0 | 0.59 Other | | 0.02456 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54451e+06 ave 1.54451e+06 max 1.54451e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1544508 Ave neighs/atom = 386.127 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.970630900067, Press = 0.731866574726521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13671.024 -13671.024 -13823.149 -13823.149 294.29695 294.29695 47663.358 47663.358 -1470.9614 -1470.9614 73000 -13676.211 -13676.211 -13825.642 -13825.642 289.08308 289.08308 47583.38 47583.38 570.62312 570.62312 Loop time of 34.9241 on 1 procs for 1000 steps with 4000 atoms Performance: 2.474 ns/day, 9.701 hours/ns, 28.634 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.613 | 34.613 | 34.613 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081468 | 0.081468 | 0.081468 | 0.0 | 0.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.20422 | 0.20422 | 0.20422 | 0.0 | 0.58 Other | | 0.02527 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54101e+06 ave 1.54101e+06 max 1.54101e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1541006 Ave neighs/atom = 385.252 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.001526471892, Press = 0.444384302613666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13676.211 -13676.211 -13825.642 -13825.642 289.08308 289.08308 47583.38 47583.38 570.62312 570.62312 74000 -13672.775 -13672.775 -13824.322 -13824.322 293.1776 293.1776 47625.057 47625.057 -519.72197 -519.72197 Loop time of 35.3757 on 1 procs for 1000 steps with 4000 atoms Performance: 2.442 ns/day, 9.827 hours/ns, 28.268 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.063 | 35.063 | 35.063 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081861 | 0.081861 | 0.081861 | 0.0 | 0.23 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.20514 | 0.20514 | 0.20514 | 0.0 | 0.58 Other | | 0.02562 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54269e+06 ave 1.54269e+06 max 1.54269e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542686 Ave neighs/atom = 385.671 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.003461766635, Press = 0.660989309830382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13672.775 -13672.775 -13824.322 -13824.322 293.1776 293.1776 47625.057 47625.057 -519.72197 -519.72197 75000 -13672.798 -13672.798 -13823.76 -13823.76 292.04651 292.04651 47592.08 47592.08 448.63281 448.63281 Loop time of 34.1269 on 1 procs for 1000 steps with 4000 atoms Performance: 2.532 ns/day, 9.480 hours/ns, 29.302 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.822 | 33.822 | 33.822 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080328 | 0.080328 | 0.080328 | 0.0 | 0.24 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.20031 | 0.20031 | 0.20031 | 0.0 | 0.59 Other | | 0.0247 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54248e+06 ave 1.54248e+06 max 1.54248e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542482 Ave neighs/atom = 385.62 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.972112317266, Press = 0.333614917559329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13672.798 -13672.798 -13823.76 -13823.76 292.04651 292.04651 47592.08 47592.08 448.63281 448.63281 76000 -13675.791 -13675.791 -13825.198 -13825.198 289.03827 289.03827 47611.853 47611.853 -226.24661 -226.24661 Loop time of 34.1974 on 1 procs for 1000 steps with 4000 atoms Performance: 2.527 ns/day, 9.499 hours/ns, 29.242 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.89 | 33.89 | 33.89 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081645 | 0.081645 | 0.081645 | 0.0 | 0.24 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.20109 | 0.20109 | 0.20109 | 0.0 | 0.59 Other | | 0.02478 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5432e+06 ave 1.5432e+06 max 1.5432e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543198 Ave neighs/atom = 385.8 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.9715951441, Press = 0.959609315172183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13675.791 -13675.791 -13825.198 -13825.198 289.03827 289.03827 47611.853 47611.853 -226.24661 -226.24661 77000 -13670.058 -13670.058 -13822.401 -13822.401 294.71779 294.71779 47605.457 47605.457 194.41355 194.41355 Loop time of 34.5713 on 1 procs for 1000 steps with 4000 atoms Performance: 2.499 ns/day, 9.603 hours/ns, 28.926 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.262 | 34.262 | 34.262 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081148 | 0.081148 | 0.081148 | 0.0 | 0.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2028 | 0.2028 | 0.2028 | 0.0 | 0.59 Other | | 0.02515 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5422e+06 ave 1.5422e+06 max 1.5422e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542204 Ave neighs/atom = 385.551 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.975685151497, Press = -0.211996068919841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13670.058 -13670.058 -13822.401 -13822.401 294.71779 294.71779 47605.457 47605.457 194.41355 194.41355 78000 -13676.146 -13676.146 -13827.185 -13827.185 292.1952 292.1952 47588.235 47588.235 330.72982 330.72982 Loop time of 34.0998 on 1 procs for 1000 steps with 4000 atoms Performance: 2.534 ns/day, 9.472 hours/ns, 29.326 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.795 | 33.795 | 33.795 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080161 | 0.080161 | 0.080161 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20051 | 0.20051 | 0.20051 | 0.0 | 0.59 Other | | 0.02463 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54281e+06 ave 1.54281e+06 max 1.54281e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1542806 Ave neighs/atom = 385.702 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.992236097036, Press = 1.23436996173014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13676.146 -13676.146 -13827.185 -13827.185 292.1952 292.1952 47588.235 47588.235 330.72982 330.72982 79000 -13671.7 -13671.7 -13823.988 -13823.988 294.61013 294.61013 47632.797 47632.797 -707.99153 -707.99153 Loop time of 35.0915 on 1 procs for 1000 steps with 4000 atoms Performance: 2.462 ns/day, 9.748 hours/ns, 28.497 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.78 | 34.78 | 34.78 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081463 | 0.081463 | 0.081463 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20483 | 0.20483 | 0.20483 | 0.0 | 0.58 Other | | 0.02526 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.54314e+06 ave 1.54314e+06 max 1.54314e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1543142 Ave neighs/atom = 385.786 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 47604.8429356921 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0