# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.613315634429455*${_u_distance} variable latticeconst_converted equal 3.613315634429455*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61331563442945 Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133156 36.133156 36.133156) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_000 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 47175.6291336593 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6291336593/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6291336593/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6291336593/(1*1*${_u_distance}) variable V0_metal equal 47175.6291336593/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47175.6291336593*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47175.6291336593 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14008.467 -14008.467 -14160 -14160 293.15 293.15 47175.629 47175.629 3430.91 3430.91 1000 -13842.663 -13842.663 -13998.845 -13998.845 302.14424 302.14424 47852.578 47852.578 1102.3145 1102.3145 Loop time of 122.47 on 1 procs for 1000 steps with 4000 atoms Performance: 0.705 ns/day, 34.019 hours/ns, 8.165 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.17 | 122.17 | 122.17 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059247 | 0.059247 | 0.059247 | 0.0 | 0.05 Output | 5.17e-05 | 5.17e-05 | 5.17e-05 | 0.0 | 0.00 Modify | 0.2022 | 0.2022 | 0.2022 | 0.0 | 0.17 Other | | 0.0393 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000.0 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13842.663 -13842.663 -13998.845 -13998.845 302.14424 302.14424 47852.578 47852.578 1102.3145 1102.3145 2000 -13856.304 -13856.304 -14008.086 -14008.086 293.63285 293.63285 47861.665 47861.665 -130.55714 -130.55714 Loop time of 125.752 on 1 procs for 1000 steps with 4000 atoms Performance: 0.687 ns/day, 34.931 hours/ns, 7.952 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.5 | 125.5 | 125.5 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039521 | 0.039521 | 0.039521 | 0.0 | 0.03 Output | 4.91e-05 | 4.91e-05 | 4.91e-05 | 0.0 | 0.00 Modify | 0.1821 | 0.1821 | 0.1821 | 0.0 | 0.14 Other | | 0.03094 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531060.0 ave 531060 max 531060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531060 Ave neighs/atom = 132.76500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13856.304 -13856.304 -14008.086 -14008.086 293.63285 293.63285 47861.665 47861.665 -130.55714 -130.55714 3000 -13851.109 -13851.109 -14004.234 -14004.234 296.23021 296.23021 47908.905 47908.905 -896.9214 -896.9214 Loop time of 131.997 on 1 procs for 1000 steps with 4000 atoms Performance: 0.655 ns/day, 36.666 hours/ns, 7.576 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.76 | 131.76 | 131.76 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039096 | 0.039096 | 0.039096 | 0.0 | 0.03 Output | 5.16e-05 | 5.16e-05 | 5.16e-05 | 0.0 | 0.00 Modify | 0.18164 | 0.18164 | 0.18164 | 0.0 | 0.14 Other | | 0.01917 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531672.0 ave 531672 max 531672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531672 Ave neighs/atom = 132.91800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13851.109 -13851.109 -14004.234 -14004.234 296.23021 296.23021 47908.905 47908.905 -896.9214 -896.9214 4000 -13854.98 -13854.98 -14004.738 -14004.738 289.71779 289.71779 47866.924 47866.924 -41.594512 -41.594512 Loop time of 128.551 on 1 procs for 1000 steps with 4000 atoms Performance: 0.672 ns/day, 35.709 hours/ns, 7.779 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.24 | 128.24 | 128.24 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060857 | 0.060857 | 0.060857 | 0.0 | 0.05 Output | 4.9e-05 | 4.9e-05 | 4.9e-05 | 0.0 | 0.00 Modify | 0.2287 | 0.2287 | 0.2287 | 0.0 | 0.18 Other | | 0.01906 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530940.0 ave 530940 max 530940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530940 Ave neighs/atom = 132.73500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13854.98 -13854.98 -14004.738 -14004.738 289.71779 289.71779 47866.924 47866.924 -41.594512 -41.594512 5000 -13853.904 -13853.904 -14004.894 -14004.894 292.09996 292.09996 47862.192 47862.192 115.64156 115.64156 Loop time of 128.461 on 1 procs for 1000 steps with 4000 atoms Performance: 0.673 ns/day, 35.683 hours/ns, 7.784 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.2 | 128.2 | 128.2 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039404 | 0.039404 | 0.039404 | 0.0 | 0.03 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.20189 | 0.20189 | 0.20189 | 0.0 | 0.16 Other | | 0.01918 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531108.0 ave 531108 max 531108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531108 Ave neighs/atom = 132.77700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.831252034867, Press = 20.9775791758529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13853.904 -13853.904 -14004.894 -14004.894 292.09996 292.09996 47862.192 47862.192 115.64156 115.64156 6000 -13852.374 -13852.374 -14004.392 -14004.392 294.08943 294.08943 47885.843 47885.843 -458.37812 -458.37812 Loop time of 131.108 on 1 procs for 1000 steps with 4000 atoms Performance: 0.659 ns/day, 36.419 hours/ns, 7.627 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.8 | 130.8 | 130.8 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059088 | 0.059088 | 0.059088 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.22801 | 0.22801 | 0.22801 | 0.0 | 0.17 Other | | 0.01927 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531100.0 ave 531100 max 531100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531100 Ave neighs/atom = 132.77500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.554825312074, Press = 11.2552932532457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13852.374 -13852.374 -14004.392 -14004.392 294.08943 294.08943 47885.843 47885.843 -458.37812 -458.37812 7000 -13854.392 -13854.392 -14005.327 -14005.327 291.99301 291.99301 47927.1 47927.1 -1602.6337 -1602.6337 Loop time of 130.582 on 1 procs for 1000 steps with 4000 atoms Performance: 0.662 ns/day, 36.273 hours/ns, 7.658 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.23 | 130.23 | 130.23 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059781 | 0.059781 | 0.059781 | 0.0 | 0.05 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.23224 | 0.23224 | 0.23224 | 0.0 | 0.18 Other | | 0.05926 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530640.0 ave 530640 max 530640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530640 Ave neighs/atom = 132.66000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.171689209809, Press = -17.1165568874704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13854.392 -13854.392 -14005.327 -14005.327 291.99301 291.99301 47927.1 47927.1 -1602.6337 -1602.6337 8000 -13852.351 -13852.351 -14004.337 -14004.337 294.02818 294.02818 47867.258 47867.258 67.478519 67.478519 Loop time of 129.757 on 1 procs for 1000 steps with 4000 atoms Performance: 0.666 ns/day, 36.044 hours/ns, 7.707 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.49 | 129.49 | 129.49 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040523 | 0.040523 | 0.040523 | 0.0 | 0.03 Output | 4.01e-05 | 4.01e-05 | 4.01e-05 | 0.0 | 0.00 Modify | 0.18718 | 0.18718 | 0.18718 | 0.0 | 0.14 Other | | 0.03919 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530708.0 ave 530708 max 530708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530708 Ave neighs/atom = 132.67700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.974311451751, Press = -20.4748831098846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13852.351 -13852.351 -14004.337 -14004.337 294.02818 294.02818 47867.258 47867.258 67.478519 67.478519 9000 -13859.268 -13859.268 -14009.334 -14009.334 290.31243 290.31243 47797.359 47797.359 1347.2331 1347.2331 Loop time of 133.059 on 1 procs for 1000 steps with 4000 atoms Performance: 0.649 ns/day, 36.961 hours/ns, 7.515 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.71 | 132.71 | 132.71 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038787 | 0.038787 | 0.038787 | 0.0 | 0.03 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.28762 | 0.28762 | 0.28762 | 0.0 | 0.22 Other | | 0.01926 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531172.0 ave 531172 max 531172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531172 Ave neighs/atom = 132.79300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.589194244131, Press = -3.87031125166222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13859.268 -13859.268 -14009.334 -14009.334 290.31243 290.31243 47797.359 47797.359 1347.2331 1347.2331 10000 -13852.774 -13852.774 -14003.367 -14003.367 291.3324 291.3324 47839.718 47839.718 819.04944 819.04944 Loop time of 128.626 on 1 procs for 1000 steps with 4000 atoms Performance: 0.672 ns/day, 35.729 hours/ns, 7.774 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.31 | 128.31 | 128.31 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068889 | 0.068889 | 0.068889 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.22943 | 0.22943 | 0.22943 | 0.0 | 0.18 Other | | 0.02047 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531944.0 ave 531944 max 531944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531944 Ave neighs/atom = 132.98600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.47535339798, Press = 6.05629754125695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13852.774 -13852.774 -14003.367 -14003.367 291.3324 291.3324 47839.718 47839.718 819.04944 819.04944 11000 -13856.211 -13856.211 -14007.664 -14007.664 292.99663 292.99663 47866.333 47866.333 -265.58592 -265.58592 Loop time of 129.843 on 1 procs for 1000 steps with 4000 atoms Performance: 0.665 ns/day, 36.067 hours/ns, 7.702 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.57 | 129.57 | 129.57 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038913 | 0.038913 | 0.038913 | 0.0 | 0.03 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.21029 | 0.21029 | 0.21029 | 0.0 | 0.16 Other | | 0.01963 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531192.0 ave 531192 max 531192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531192 Ave neighs/atom = 132.79800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.619534389122, Press = 2.56356987412542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13856.211 -13856.211 -14007.664 -14007.664 292.99663 292.99663 47866.333 47866.333 -265.58592 -265.58592 12000 -13853.216 -13853.216 -14004.33 -14004.33 292.34119 292.34119 47884.369 47884.369 -414.63664 -414.63664 Loop time of 128.154 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.598 hours/ns, 7.803 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.91 | 127.91 | 127.91 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039139 | 0.039139 | 0.039139 | 0.0 | 0.03 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.18885 | 0.18885 | 0.18885 | 0.0 | 0.15 Other | | 0.01921 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531376.0 ave 531376 max 531376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531376 Ave neighs/atom = 132.84400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.764284757815, Press = 1.05345396989504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13853.216 -13853.216 -14004.33 -14004.33 292.34119 292.34119 47884.369 47884.369 -414.63664 -414.63664 13000 -13852.901 -13852.901 -14003.481 -14003.481 291.30611 291.30611 47910.155 47910.155 -1000.6507 -1000.6507 Loop time of 128.585 on 1 procs for 1000 steps with 4000 atoms Performance: 0.672 ns/day, 35.718 hours/ns, 7.777 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.26 | 128.26 | 128.26 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038895 | 0.038895 | 0.038895 | 0.0 | 0.03 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.22951 | 0.22951 | 0.22951 | 0.0 | 0.18 Other | | 0.05943 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530896.0 ave 530896 max 530896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530896 Ave neighs/atom = 132.72400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.658180797871, Press = -0.0607588108766402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13852.901 -13852.901 -14003.481 -14003.481 291.30611 291.30611 47910.155 47910.155 -1000.6507 -1000.6507 14000 -13859.005 -13859.005 -14006.953 -14006.953 286.21553 286.21553 47886.718 47886.718 -811.03985 -811.03985 Loop time of 131.122 on 1 procs for 1000 steps with 4000 atoms Performance: 0.659 ns/day, 36.423 hours/ns, 7.626 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.81 | 130.81 | 130.81 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03903 | 0.03903 | 0.03903 | 0.0 | 0.03 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.2589 | 0.2589 | 0.2589 | 0.0 | 0.20 Other | | 0.01914 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530668.0 ave 530668 max 530668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530668 Ave neighs/atom = 132.66700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.556187382276, Press = -4.40487816548945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13859.005 -13859.005 -14006.953 -14006.953 286.21553 286.21553 47886.718 47886.718 -811.03985 -811.03985 15000 -13853.496 -13853.496 -14003.53 -14003.53 290.24968 290.24968 47838.567 47838.567 795.87436 795.87436 Loop time of 131.016 on 1 procs for 1000 steps with 4000 atoms Performance: 0.659 ns/day, 36.393 hours/ns, 7.633 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.75 | 130.75 | 130.75 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059219 | 0.059219 | 0.059219 | 0.0 | 0.05 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.19235 | 0.19235 | 0.19235 | 0.0 | 0.15 Other | | 0.01895 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844.00 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531078.0 ave 531078 max 531078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531078 Ave neighs/atom = 132.76950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.491258682202, Press = -3.81163367237217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13853.496 -13853.496 -14003.53 -14003.53 290.24968 290.24968 47838.567 47838.567 795.87436 795.87436 16000 -13850.344 -13850.344 -14006.052 -14006.052 301.22619 301.22619 47819.245 47819.245 1188.9642 1188.9642 Loop time of 120.201 on 1 procs for 1000 steps with 4000 atoms Performance: 0.719 ns/day, 33.389 hours/ns, 8.319 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.93 | 119.93 | 119.93 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038935 | 0.038935 | 0.038935 | 0.0 | 0.03 Output | 3.98e-05 | 3.98e-05 | 3.98e-05 | 0.0 | 0.00 Modify | 0.21168 | 0.21168 | 0.21168 | 0.0 | 0.18 Other | | 0.0191 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531058.0 ave 531058 max 531058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531058 Ave neighs/atom = 132.76450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.575374965282, Press = 0.274248928504734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13850.344 -13850.344 -14006.052 -14006.052 301.22619 301.22619 47819.245 47819.245 1188.9642 1188.9642 17000 -13855.44 -13855.44 -14005.022 -14005.022 289.37735 289.37735 47852.149 47852.149 356.59592 356.59592 Loop time of 119.048 on 1 procs for 1000 steps with 4000 atoms Performance: 0.726 ns/day, 33.069 hours/ns, 8.400 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.82 | 118.82 | 118.82 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039091 | 0.039091 | 0.039091 | 0.0 | 0.03 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16816 | 0.16816 | 0.16816 | 0.0 | 0.14 Other | | 0.01939 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531248.0 ave 531248 max 531248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531248 Ave neighs/atom = 132.81200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.53686161729, Press = 1.94259357349363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13855.44 -13855.44 -14005.022 -14005.022 289.37735 289.37735 47852.149 47852.149 356.59592 356.59592 18000 -13856.68 -13856.68 -14007.251 -14007.251 291.28848 291.28848 47872.256 47872.256 -415.62603 -415.62603 Loop time of 117.247 on 1 procs for 1000 steps with 4000 atoms Performance: 0.737 ns/day, 32.569 hours/ns, 8.529 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.01 | 117.01 | 117.01 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039273 | 0.039273 | 0.039273 | 0.0 | 0.03 Output | 4.27e-05 | 4.27e-05 | 4.27e-05 | 0.0 | 0.00 Modify | 0.17735 | 0.17735 | 0.17735 | 0.0 | 0.15 Other | | 0.01911 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844.00 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531318.0 ave 531318 max 531318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531318 Ave neighs/atom = 132.82950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.611240919344, Press = 1.28429139481557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13856.68 -13856.68 -14007.251 -14007.251 291.28848 291.28848 47872.256 47872.256 -415.62603 -415.62603 19000 -13851.248 -13851.248 -14005.358 -14005.358 298.13752 298.13752 47908.661 47908.661 -1008.7298 -1008.7298 Loop time of 115.744 on 1 procs for 1000 steps with 4000 atoms Performance: 0.746 ns/day, 32.151 hours/ns, 8.640 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.51 | 115.51 | 115.51 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038819 | 0.038819 | 0.038819 | 0.0 | 0.03 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.17743 | 0.17743 | 0.17743 | 0.0 | 0.15 Other | | 0.01911 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531362.0 ave 531362 max 531362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531362 Ave neighs/atom = 132.84050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.632689059447, Press = 0.209712654715105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13851.248 -13851.248 -14005.358 -14005.358 298.13752 298.13752 47908.661 47908.661 -1008.7298 -1008.7298 20000 -13852.003 -13852.003 -14002.717 -14002.717 291.56664 291.56664 47885.772 47885.772 -286.44307 -286.44307 Loop time of 119.961 on 1 procs for 1000 steps with 4000 atoms Performance: 0.720 ns/day, 33.322 hours/ns, 8.336 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.72 | 119.72 | 119.72 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0589 | 0.0589 | 0.0589 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.16759 | 0.16759 | 0.16759 | 0.0 | 0.14 Other | | 0.01896 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530988.0 ave 530988 max 530988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530988 Ave neighs/atom = 132.74700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.604655619795, Press = -1.80909162693741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13852.003 -13852.003 -14002.717 -14002.717 291.56664 291.56664 47885.772 47885.772 -286.44307 -286.44307 21000 -13860.53 -13860.53 -14008.899 -14008.899 287.02993 287.02993 47791.158 47791.158 1530.7066 1530.7066 Loop time of 120.409 on 1 procs for 1000 steps with 4000 atoms Performance: 0.718 ns/day, 33.447 hours/ns, 8.305 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.12 | 120.12 | 120.12 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038862 | 0.038862 | 0.038862 | 0.0 | 0.03 Output | 5.82e-05 | 5.82e-05 | 5.82e-05 | 0.0 | 0.00 Modify | 0.22656 | 0.22656 | 0.22656 | 0.0 | 0.19 Other | | 0.01902 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531028.0 ave 531028 max 531028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531028 Ave neighs/atom = 132.75700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.559967241182, Press = -3.32792452527424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13860.53 -13860.53 -14008.899 -14008.899 287.02993 287.02993 47791.158 47791.158 1530.7066 1530.7066 22000 -13849.411 -13849.411 -14002.967 -14002.967 297.06485 297.06485 47802.044 47802.044 1895.0273 1895.0273 Loop time of 119.728 on 1 procs for 1000 steps with 4000 atoms Performance: 0.722 ns/day, 33.258 hours/ns, 8.352 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.5 | 119.5 | 119.5 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038975 | 0.038975 | 0.038975 | 0.0 | 0.03 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.16663 | 0.16663 | 0.16663 | 0.0 | 0.14 Other | | 0.01918 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532050.0 ave 532050 max 532050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532050 Ave neighs/atom = 133.01250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.553272209233, Press = 1.19193407896252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13849.411 -13849.411 -14002.967 -14002.967 297.06485 297.06485 47802.044 47802.044 1895.0273 1895.0273 23000 -13855.346 -13855.346 -14006.592 -14006.592 292.5969 292.5969 47840.272 47840.272 504.40818 504.40818 Loop time of 119.088 on 1 procs for 1000 steps with 4000 atoms Performance: 0.726 ns/day, 33.080 hours/ns, 8.397 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.82 | 118.82 | 118.82 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039236 | 0.039236 | 0.039236 | 0.0 | 0.03 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.18722 | 0.18722 | 0.18722 | 0.0 | 0.16 Other | | 0.03927 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531356.0 ave 531356 max 531356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531356 Ave neighs/atom = 132.83900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.681326667618, Press = 1.84225117838714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13855.346 -13855.346 -14006.592 -14006.592 292.5969 292.5969 47840.272 47840.272 504.40818 504.40818 24000 -13851.985 -13851.985 -14004.261 -14004.261 294.58687 294.58687 47877.833 47877.833 -240.74496 -240.74496 Loop time of 117.565 on 1 procs for 1000 steps with 4000 atoms Performance: 0.735 ns/day, 32.657 hours/ns, 8.506 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.32 | 117.32 | 117.32 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040002 | 0.040002 | 0.040002 | 0.0 | 0.03 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.16927 | 0.16927 | 0.16927 | 0.0 | 0.14 Other | | 0.03915 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844.00 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531308.0 ave 531308 max 531308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531308 Ave neighs/atom = 132.82700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.739775521462, Press = 1.34664885474682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13851.985 -13851.985 -14004.261 -14004.261 294.58687 294.58687 47877.833 47877.833 -240.74496 -240.74496 25000 -13853.928 -13853.928 -14003.418 -14003.418 289.19909 289.19909 47896.07 47896.07 -641.80905 -641.80905 Loop time of 119.05 on 1 procs for 1000 steps with 4000 atoms Performance: 0.726 ns/day, 33.069 hours/ns, 8.400 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.81 | 118.81 | 118.81 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038756 | 0.038756 | 0.038756 | 0.0 | 0.03 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.18565 | 0.18565 | 0.18565 | 0.0 | 0.16 Other | | 0.019 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844.00 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530938.0 ave 530938 max 530938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530938 Ave neighs/atom = 132.73450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.761761766335, Press = 0.584777551696929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13853.928 -13853.928 -14003.418 -14003.418 289.19909 289.19909 47896.07 47896.07 -641.80905 -641.80905 26000 -13851.838 -13851.838 -14003.005 -14003.005 292.44385 292.44385 47953.617 47953.617 -2019.2043 -2019.2043 Loop time of 120.662 on 1 procs for 1000 steps with 4000 atoms Performance: 0.716 ns/day, 33.517 hours/ns, 8.288 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.42 | 120.42 | 120.42 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038961 | 0.038961 | 0.038961 | 0.0 | 0.03 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.16775 | 0.16775 | 0.16775 | 0.0 | 0.14 Other | | 0.03918 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531182.0 ave 531182 max 531182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531182 Ave neighs/atom = 132.79550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.688545738001, Press = -2.48680059453068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13851.838 -13851.838 -14003.005 -14003.005 292.44385 292.44385 47953.617 47953.617 -2019.2043 -2019.2043 27000 -13855.139 -13855.139 -14005.747 -14005.747 291.36162 291.36162 47828.895 47828.895 862.46545 862.46545 Loop time of 121.198 on 1 procs for 1000 steps with 4000 atoms Performance: 0.713 ns/day, 33.666 hours/ns, 8.251 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.89 | 120.89 | 120.89 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038915 | 0.038915 | 0.038915 | 0.0 | 0.03 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.24872 | 0.24872 | 0.24872 | 0.0 | 0.21 Other | | 0.01907 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530578.0 ave 530578 max 530578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530578 Ave neighs/atom = 132.64450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.704330701721, Press = -2.34281724659451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13855.139 -13855.139 -14005.747 -14005.747 291.36162 291.36162 47828.895 47828.895 862.46545 862.46545 28000 -13854.483 -13854.483 -14005.196 -14005.196 291.56486 291.56486 47815.496 47815.496 1291.8202 1291.8202 Loop time of 119.401 on 1 procs for 1000 steps with 4000 atoms Performance: 0.724 ns/day, 33.167 hours/ns, 8.375 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.14 | 119.14 | 119.14 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040419 | 0.040419 | 0.040419 | 0.0 | 0.03 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.20577 | 0.20577 | 0.20577 | 0.0 | 0.17 Other | | 0.0192 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531230.0 ave 531230 max 531230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531230 Ave neighs/atom = 132.80750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.72910825531, Press = 0.287596274456523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13854.483 -13854.483 -14005.196 -14005.196 291.56486 291.56486 47815.496 47815.496 1291.8202 1291.8202 29000 -13855.465 -13855.465 -14004.56 -14004.56 288.43536 288.43536 47856.632 47856.632 240.49534 240.49534 Loop time of 118.368 on 1 procs for 1000 steps with 4000 atoms Performance: 0.730 ns/day, 32.880 hours/ns, 8.448 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.1 | 118.1 | 118.1 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058772 | 0.058772 | 0.058772 | 0.0 | 0.05 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.18618 | 0.18618 | 0.18618 | 0.0 | 0.16 Other | | 0.0192 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531534.0 ave 531534 max 531534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531534 Ave neighs/atom = 132.88350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.722937371748, Press = 1.36092266061005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13855.465 -13855.465 -14004.56 -14004.56 288.43536 288.43536 47856.632 47856.632 240.49534 240.49534 30000 -13848.415 -13848.415 -14003.375 -14003.375 299.7809 299.7809 47901.665 47901.665 -637.1601 -637.1601 Loop time of 117.41 on 1 procs for 1000 steps with 4000 atoms Performance: 0.736 ns/day, 32.614 hours/ns, 8.517 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.14 | 117.14 | 117.14 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038956 | 0.038956 | 0.038956 | 0.0 | 0.03 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.21013 | 0.21013 | 0.21013 | 0.0 | 0.18 Other | | 0.01919 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531162.0 ave 531162 max 531162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531162 Ave neighs/atom = 132.79050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.779783754532, Press = 0.244092474752384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13848.415 -13848.415 -14003.375 -14003.375 299.7809 299.7809 47901.665 47901.665 -637.1601 -637.1601 31000 -13854.617 -13854.617 -14007.187 -14007.187 295.15652 295.15652 47912.053 47912.053 -1350.3229 -1350.3229 Loop time of 121.245 on 1 procs for 1000 steps with 4000 atoms Performance: 0.713 ns/day, 33.679 hours/ns, 8.248 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121 | 121 | 121 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039663 | 0.039663 | 0.039663 | 0.0 | 0.03 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.1878 | 0.1878 | 0.1878 | 0.0 | 0.15 Other | | 0.01921 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530836.0 ave 530836 max 530836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530836 Ave neighs/atom = 132.70900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.853621767217, Press = -1.53763393861629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13854.617 -13854.617 -14007.187 -14007.187 295.15652 295.15652 47912.053 47912.053 -1350.3229 -1350.3229 32000 -13850.655 -13850.655 -14004.667 -14004.667 297.94715 297.94715 47842.234 47842.234 681.20626 681.20626 Loop time of 119.919 on 1 procs for 1000 steps with 4000 atoms Performance: 0.720 ns/day, 33.311 hours/ns, 8.339 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.66 | 119.66 | 119.66 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059126 | 0.059126 | 0.059126 | 0.0 | 0.05 Output | 4.04e-05 | 4.04e-05 | 4.04e-05 | 0.0 | 0.00 Modify | 0.18058 | 0.18058 | 0.18058 | 0.0 | 0.15 Other | | 0.01906 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530970.0 ave 530970 max 530970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530970 Ave neighs/atom = 132.74250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.864550945176, Press = -2.00441549700136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13850.655 -13850.655 -14004.667 -14004.667 297.94715 297.94715 47842.234 47842.234 681.20626 681.20626 33000 -13853.149 -13853.149 -14004.971 -14004.971 293.7108 293.7108 47821.436 47821.436 1116.2503 1116.2503 Loop time of 119.884 on 1 procs for 1000 steps with 4000 atoms Performance: 0.721 ns/day, 33.301 hours/ns, 8.341 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.66 | 119.66 | 119.66 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039174 | 0.039174 | 0.039174 | 0.0 | 0.03 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.16628 | 0.16628 | 0.16628 | 0.0 | 0.14 Other | | 0.01903 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846.00 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531066.0 ave 531066 max 531066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531066 Ave neighs/atom = 132.76650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.883042497098, Press = 0.143481761555207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13853.149 -13853.149 -14004.971 -14004.971 293.7108 293.7108 47821.436 47821.436 1116.2503 1116.2503 34000 -13849.766 -13849.766 -14002.444 -14002.444 295.36594 295.36594 47861.616 47861.616 385.50702 385.50702 Loop time of 118.84 on 1 procs for 1000 steps with 4000 atoms Performance: 0.727 ns/day, 33.011 hours/ns, 8.415 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.57 | 118.57 | 118.57 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038843 | 0.038843 | 0.038843 | 0.0 | 0.03 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.2073 | 0.2073 | 0.2073 | 0.0 | 0.17 Other | | 0.01897 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531362.0 ave 531362 max 531362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531362 Ave neighs/atom = 132.84050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.868268274774, Press = 0.455201529606854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13849.766 -13849.766 -14002.444 -14002.444 295.36594 295.36594 47861.616 47861.616 385.50702 385.50702 35000 -13851.987 -13851.987 -14004.31 -14004.31 294.67879 294.67879 47884.182 47884.182 -362.75547 -362.75547 Loop time of 121.688 on 1 procs for 1000 steps with 4000 atoms Performance: 0.710 ns/day, 33.802 hours/ns, 8.218 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.41 | 121.41 | 121.41 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038495 | 0.038495 | 0.038495 | 0.0 | 0.03 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.21777 | 0.21777 | 0.21777 | 0.0 | 0.18 Other | | 0.01874 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530780.0 ave 530780 max 530780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530780 Ave neighs/atom = 132.69500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.865877175594, Press = 0.698561533467474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13851.987 -13851.987 -14004.31 -14004.31 294.67879 294.67879 47884.182 47884.182 -362.75547 -362.75547 36000 -13855.314 -13855.314 -14003.446 -14003.446 286.57106 286.57106 47951.379 47951.379 -2079.078 -2079.078 Loop time of 121.622 on 1 procs for 1000 steps with 4000 atoms Performance: 0.710 ns/day, 33.784 hours/ns, 8.222 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.37 | 121.37 | 121.37 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038566 | 0.038566 | 0.038566 | 0.0 | 0.03 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.19682 | 0.19682 | 0.19682 | 0.0 | 0.16 Other | | 0.0189 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847.00 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531122.0 ave 531122 max 531122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531122 Ave neighs/atom = 132.78050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.805343553551, Press = -0.23070331553287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13855.314 -13855.314 -14003.446 -14003.446 286.57106 286.57106 47951.379 47951.379 -2079.078 -2079.078 37000 -13854.038 -13854.038 -14003.419 -14003.419 288.988 288.988 47895.556 47895.556 -645.91938 -645.91938 Loop time of 117.218 on 1 procs for 1000 steps with 4000 atoms Performance: 0.737 ns/day, 32.561 hours/ns, 8.531 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.99 | 116.99 | 116.99 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038235 | 0.038235 | 0.038235 | 0.0 | 0.03 Output | 4.32e-05 | 4.32e-05 | 4.32e-05 | 0.0 | 0.00 Modify | 0.1681 | 0.1681 | 0.1681 | 0.0 | 0.14 Other | | 0.01878 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849.00 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530544.0 ave 530544 max 530544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530544 Ave neighs/atom = 132.63600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.809026543767, Press = -2.17206143852869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13854.038 -13854.038 -14003.419 -14003.419 288.988 288.988 47895.556 47895.556 -645.91938 -645.91938 38000 -13858.342 -13858.342 -14009.551 -14009.551 292.52368 292.52368 47826.978 47826.978 611.56674 611.56674 Loop time of 117.108 on 1 procs for 1000 steps with 4000 atoms Performance: 0.738 ns/day, 32.530 hours/ns, 8.539 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.75 | 116.75 | 116.75 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068623 | 0.068623 | 0.068623 | 0.0 | 0.06 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.26606 | 0.26606 | 0.26606 | 0.0 | 0.23 Other | | 0.01898 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847.00 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530920.0 ave 530920 max 530920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530920 Ave neighs/atom = 132.73000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.749232259824, Press = -0.328643048088857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13858.342 -13858.342 -14009.551 -14009.551 292.52368 292.52368 47826.978 47826.978 611.56674 611.56674 39000 -13855.156 -13855.156 -14004.402 -14004.402 288.72606 288.72606 47823.052 47823.052 1162.5411 1162.5411 Loop time of 118.686 on 1 procs for 1000 steps with 4000 atoms Performance: 0.728 ns/day, 32.968 hours/ns, 8.426 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.42 | 118.42 | 118.42 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038302 | 0.038302 | 0.038302 | 0.0 | 0.03 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.20695 | 0.20695 | 0.20695 | 0.0 | 0.17 Other | | 0.01911 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531792.0 ave 531792 max 531792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531792 Ave neighs/atom = 132.94800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.773479752751, Press = 0.336751795894326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13855.156 -13855.156 -14004.402 -14004.402 288.72606 288.72606 47823.052 47823.052 1162.5411 1162.5411 40000 -13852.945 -13852.945 -14005.27 -14005.27 294.68221 294.68221 47874.56 47874.56 -177.98708 -177.98708 Loop time of 112.339 on 1 procs for 1000 steps with 4000 atoms Performance: 0.769 ns/day, 31.205 hours/ns, 8.902 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.11 | 112.11 | 112.11 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038814 | 0.038814 | 0.038814 | 0.0 | 0.03 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16855 | 0.16855 | 0.16855 | 0.0 | 0.15 Other | | 0.01894 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531274.0 ave 531274 max 531274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531274 Ave neighs/atom = 132.81850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.787909850514, Press = 0.97270641596326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13852.945 -13852.945 -14005.27 -14005.27 294.68221 294.68221 47874.56 47874.56 -177.98708 -177.98708 41000 -13854.624 -13854.624 -14004.522 -14004.522 289.98826 289.98826 47948.531 47948.531 -2024.5106 -2024.5106 Loop time of 111.83 on 1 procs for 1000 steps with 4000 atoms Performance: 0.773 ns/day, 31.064 hours/ns, 8.942 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.59 | 111.59 | 111.59 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038584 | 0.038584 | 0.038584 | 0.0 | 0.03 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.18194 | 0.18194 | 0.18194 | 0.0 | 0.16 Other | | 0.01877 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531190.0 ave 531190 max 531190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531190 Ave neighs/atom = 132.79750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.794219648264, Press = 0.596266212559487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13854.624 -13854.624 -14004.522 -14004.522 289.98826 289.98826 47948.531 47948.531 -2024.5106 -2024.5106 42000 -13849.361 -13849.361 -14003.545 -14003.545 298.27913 298.27913 47953.167 47953.167 -1986.7238 -1986.7238 Loop time of 108.412 on 1 procs for 1000 steps with 4000 atoms Performance: 0.797 ns/day, 30.114 hours/ns, 9.224 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.19 | 108.19 | 108.19 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038543 | 0.038543 | 0.038543 | 0.0 | 0.04 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.16598 | 0.16598 | 0.16598 | 0.0 | 0.15 Other | | 0.01879 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530722.0 ave 530722 max 530722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530722 Ave neighs/atom = 132.68050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.836076462104, Press = -1.38372187626514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13849.361 -13849.361 -14003.545 -14003.545 298.27913 298.27913 47953.167 47953.167 -1986.7238 -1986.7238 43000 -13856.98 -13856.98 -14006.887 -14006.887 290.00616 290.00616 47834.88 47834.88 565.62329 565.62329 Loop time of 110.171 on 1 procs for 1000 steps with 4000 atoms Performance: 0.784 ns/day, 30.603 hours/ns, 9.077 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.94 | 109.94 | 109.94 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040013 | 0.040013 | 0.040013 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16671 | 0.16671 | 0.16671 | 0.0 | 0.15 Other | | 0.01904 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530548.0 ave 530548 max 530548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530548 Ave neighs/atom = 132.63700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.844183060853, Press = -0.714089862074786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13856.98 -13856.98 -14006.887 -14006.887 290.00616 290.00616 47834.88 47834.88 565.62329 565.62329 44000 -13848.795 -13848.795 -14001.18 -14001.18 294.79907 294.79907 47831.391 47831.391 1296.0046 1296.0046 Loop time of 106.46 on 1 procs for 1000 steps with 4000 atoms Performance: 0.812 ns/day, 29.572 hours/ns, 9.393 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.24 | 106.24 | 106.24 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038303 | 0.038303 | 0.038303 | 0.0 | 0.04 Output | 6.57e-05 | 6.57e-05 | 6.57e-05 | 0.0 | 0.00 Modify | 0.1667 | 0.1667 | 0.1667 | 0.0 | 0.16 Other | | 0.01889 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531470.0 ave 531470 max 531470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531470 Ave neighs/atom = 132.86750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.860453969719, Press = 0.356784592917036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13848.795 -13848.795 -14001.18 -14001.18 294.79907 294.79907 47831.391 47831.391 1296.0046 1296.0046 45000 -13855.808 -13855.808 -14004.121 -14004.121 286.92217 286.92217 47834.013 47834.013 840.12787 840.12787 Loop time of 108.744 on 1 procs for 1000 steps with 4000 atoms Performance: 0.795 ns/day, 30.207 hours/ns, 9.196 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.5 | 108.5 | 108.5 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059796 | 0.059796 | 0.059796 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.1664 | 0.1664 | 0.1664 | 0.0 | 0.15 Other | | 0.01871 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531082.0 ave 531082 max 531082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531082 Ave neighs/atom = 132.77050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.867847644439, Press = 0.993520211514554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13855.808 -13855.808 -14004.121 -14004.121 286.92217 286.92217 47834.013 47834.013 840.12787 840.12787 46000 -13846.336 -13846.336 -13997.634 -13997.634 292.69694 292.69694 47939.785 47939.785 -1132.3083 -1132.3083 Loop time of 108.182 on 1 procs for 1000 steps with 4000 atoms Performance: 0.799 ns/day, 30.051 hours/ns, 9.244 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.96 | 107.96 | 107.96 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038878 | 0.038878 | 0.038878 | 0.0 | 0.04 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.16863 | 0.16863 | 0.16863 | 0.0 | 0.16 Other | | 0.01879 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531028.0 ave 531028 max 531028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531028 Ave neighs/atom = 132.75700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.937430694047, Press = 0.830147239127171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13846.336 -13846.336 -13997.634 -13997.634 292.69694 292.69694 47939.785 47939.785 -1132.3083 -1132.3083 47000 -13856.712 -13856.712 -14006.874 -14006.874 290.49839 290.49839 47989.447 47989.447 -3278.9326 -3278.9326 Loop time of 108.851 on 1 procs for 1000 steps with 4000 atoms Performance: 0.794 ns/day, 30.236 hours/ns, 9.187 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.63 | 108.63 | 108.63 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038342 | 0.038342 | 0.038342 | 0.0 | 0.04 Output | 3.87e-05 | 3.87e-05 | 3.87e-05 | 0.0 | 0.00 Modify | 0.16657 | 0.16657 | 0.16657 | 0.0 | 0.15 Other | | 0.01878 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529862.0 ave 529862 max 529862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529862 Ave neighs/atom = 132.46550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.948817977834, Press = -1.04987583702407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13856.712 -13856.712 -14006.874 -14006.874 290.49839 290.49839 47989.447 47989.447 -3278.9326 -3278.9326 48000 -13852.667 -13852.667 -14006.41 -14006.41 297.4276 297.4276 47867.223 47867.223 -67.020301 -67.020301 Loop time of 103.376 on 1 procs for 1000 steps with 4000 atoms Performance: 0.836 ns/day, 28.716 hours/ns, 9.673 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.15 | 103.15 | 103.15 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038509 | 0.038509 | 0.038509 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16602 | 0.16602 | 0.16602 | 0.0 | 0.16 Other | | 0.01894 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530322.0 ave 530322 max 530322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530322 Ave neighs/atom = 132.58050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.921639468222, Press = -0.598489803561115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13852.667 -13852.667 -14006.41 -14006.41 297.4276 297.4276 47867.223 47867.223 -67.020301 -67.020301 49000 -13857.363 -13857.363 -14006.465 -14006.465 288.44885 288.44885 47822.908 47822.908 938.31207 938.31207 Loop time of 101.077 on 1 procs for 1000 steps with 4000 atoms Performance: 0.855 ns/day, 28.077 hours/ns, 9.893 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.86 | 100.86 | 100.86 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037877 | 0.037877 | 0.037877 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.1641 | 0.1641 | 0.1641 | 0.0 | 0.16 Other | | 0.01866 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531196.0 ave 531196 max 531196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531196 Ave neighs/atom = 132.79900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.908333160754, Press = 0.240981003917256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13857.363 -13857.363 -14006.465 -14006.465 288.44885 288.44885 47822.908 47822.908 938.31207 938.31207 50000 -13851.459 -13851.459 -14003.516 -14003.516 294.16359 294.16359 47857.154 47857.154 340.02175 340.02175 Loop time of 101.804 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.279 hours/ns, 9.823 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.58 | 101.58 | 101.58 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038239 | 0.038239 | 0.038239 | 0.0 | 0.04 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.16533 | 0.16533 | 0.16533 | 0.0 | 0.16 Other | | 0.01865 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531228.0 ave 531228 max 531228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531228 Ave neighs/atom = 132.80700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.900892385462, Press = 0.821775765810906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13851.459 -13851.459 -14003.516 -14003.516 294.16359 294.16359 47857.154 47857.154 340.02175 340.02175 51000 -13855.952 -13855.952 -14007.84 -14007.84 293.83699 293.83699 47917.969 47917.969 -1587.2211 -1587.2211 Loop time of 101.657 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.238 hours/ns, 9.837 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.43 | 101.43 | 101.43 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040954 | 0.040954 | 0.040954 | 0.0 | 0.04 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16578 | 0.16578 | 0.16578 | 0.0 | 0.16 Other | | 0.01865 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530878.0 ave 530878 max 530878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530878 Ave neighs/atom = 132.71950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.918427631855, Press = 0.821596244512649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13855.952 -13855.952 -14007.84 -14007.84 293.83699 293.83699 47917.969 47917.969 -1587.2211 -1587.2211 52000 -13847.204 -13847.204 -14000.677 -14000.677 296.9037 296.9037 47979.043 47979.043 -2399.5109 -2399.5109 Loop time of 101.294 on 1 procs for 1000 steps with 4000 atoms Performance: 0.853 ns/day, 28.137 hours/ns, 9.872 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.07 | 101.07 | 101.07 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038224 | 0.038224 | 0.038224 | 0.0 | 0.04 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16428 | 0.16428 | 0.16428 | 0.0 | 0.16 Other | | 0.01874 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846.00 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530954.0 ave 530954 max 530954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530954 Ave neighs/atom = 132.73850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.943119604453, Press = -0.615328314158052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13847.204 -13847.204 -14000.677 -14000.677 296.9037 296.9037 47979.043 47979.043 -2399.5109 -2399.5109 53000 -13854.298 -13854.298 -14004.479 -14004.479 290.53636 290.53636 47863.172 47863.172 93.120732 93.120732 Loop time of 102.062 on 1 procs for 1000 steps with 4000 atoms Performance: 0.847 ns/day, 28.351 hours/ns, 9.798 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.84 | 101.84 | 101.84 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038551 | 0.038551 | 0.038551 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16615 | 0.16615 | 0.16615 | 0.0 | 0.16 Other | | 0.01885 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530100.0 ave 530100 max 530100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530100 Ave neighs/atom = 132.52500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.966320268323, Press = -0.365600314355403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13854.298 -13854.298 -14004.479 -14004.479 290.53636 290.53636 47863.172 47863.172 93.120732 93.120732 54000 -13848.699 -13848.699 -14002.969 -14002.969 298.44507 298.44507 47868.173 47868.173 205.29083 205.29083 Loop time of 101.572 on 1 procs for 1000 steps with 4000 atoms Performance: 0.851 ns/day, 28.215 hours/ns, 9.845 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.35 | 101.35 | 101.35 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038369 | 0.038369 | 0.038369 | 0.0 | 0.04 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16632 | 0.16632 | 0.16632 | 0.0 | 0.16 Other | | 0.01869 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844.00 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530836.0 ave 530836 max 530836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530836 Ave neighs/atom = 132.70900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 47866.8173421696 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0