# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.863645806908607*${_u_distance} variable latticeconst_converted equal 2.863645806908607*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86364580690861 Lattice spacing in x,y,z = 2.8636458 2.8636458 2.8636458 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636458 28.636458 28.636458) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_JeongParkDo_2018_PdFe__MO_924736622203_000 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23483.2338195995 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.2338195995/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.2338195995/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.2338195995/(1*1*${_u_distance}) variable V0_metal equal 23483.2338195995/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23483.2338195995*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23483.2338195995 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8499.5042 -8499.5042 -8580.4194 -8580.4194 313.15 313.15 23483.234 23483.234 3680.3303 3680.3303 1000 -8414.4401 -8414.4401 -8492.3487 -8492.3487 301.51456 301.51456 23712.064 23712.064 2573.8727 2573.8727 Loop time of 84.1201 on 1 procs for 1000 steps with 2000 atoms Performance: 1.027 ns/day, 23.367 hours/ns, 11.888 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.975 | 83.975 | 83.975 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030525 | 0.030525 | 0.030525 | 0.0 | 0.04 Output | 4.94e-05 | 4.94e-05 | 4.94e-05 | 0.0 | 0.00 Modify | 0.10352 | 0.10352 | 0.10352 | 0.0 | 0.12 Other | | 0.01086 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8414.4401 -8414.4401 -8492.3487 -8492.3487 301.51456 301.51456 23712.064 23712.064 2573.8727 2573.8727 2000 -8415.1636 -8415.1636 -8495.3632 -8495.3632 310.38087 310.38087 23749.583 23749.583 -439.76071 -439.76071 Loop time of 85.4351 on 1 procs for 1000 steps with 2000 atoms Performance: 1.011 ns/day, 23.732 hours/ns, 11.705 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.195 | 85.195 | 85.195 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085935 | 0.085935 | 0.085935 | 0.0 | 0.10 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.12292 | 0.12292 | 0.12292 | 0.0 | 0.14 Other | | 0.03091 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212230.0 ave 212230 max 212230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212230 Ave neighs/atom = 106.11500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8415.1636 -8415.1636 -8495.3632 -8495.3632 310.38087 310.38087 23749.583 23749.583 -439.76071 -439.76071 3000 -8416.3763 -8416.3763 -8491.3621 -8491.3621 290.2027 290.2027 23757.11 23757.11 -577.00894 -577.00894 Loop time of 88.757 on 1 procs for 1000 steps with 2000 atoms Performance: 0.973 ns/day, 24.655 hours/ns, 11.267 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.593 | 88.593 | 88.593 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048421 | 0.048421 | 0.048421 | 0.0 | 0.05 Output | 5.13e-05 | 5.13e-05 | 5.13e-05 | 0.0 | 0.00 Modify | 0.10415 | 0.10415 | 0.10415 | 0.0 | 0.12 Other | | 0.01133 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212492.0 ave 212492 max 212492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212492 Ave neighs/atom = 106.24600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8416.3763 -8416.3763 -8491.3621 -8491.3621 290.2027 290.2027 23757.11 23757.11 -577.00894 -577.00894 4000 -8414.0653 -8414.0653 -8496.858 -8496.858 320.41625 320.41625 23747.541 23747.541 -487.9201 -487.9201 Loop time of 80.9793 on 1 procs for 1000 steps with 2000 atoms Performance: 1.067 ns/day, 22.494 hours/ns, 12.349 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.838 | 80.838 | 80.838 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025975 | 0.025975 | 0.025975 | 0.0 | 0.03 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.10332 | 0.10332 | 0.10332 | 0.0 | 0.13 Other | | 0.01188 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211796.0 ave 211796 max 211796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211796 Ave neighs/atom = 105.89800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8414.0653 -8414.0653 -8496.858 -8496.858 320.41625 320.41625 23747.541 23747.541 -487.9201 -487.9201 5000 -8416.4043 -8416.4043 -8498.3687 -8498.3687 317.211 317.211 23724.253 23724.253 987.68409 987.68409 Loop time of 82.2256 on 1 procs for 1000 steps with 2000 atoms Performance: 1.051 ns/day, 22.840 hours/ns, 12.162 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.083 | 82.083 | 82.083 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026147 | 0.026147 | 0.026147 | 0.0 | 0.03 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.10508 | 0.10508 | 0.10508 | 0.0 | 0.13 Other | | 0.011 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212294.0 ave 212294 max 212294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212294 Ave neighs/atom = 106.14700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.941991319824, Press = 1154.13856758157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8416.4043 -8416.4043 -8498.3687 -8498.3687 317.211 317.211 23724.253 23724.253 987.68409 987.68409 6000 -8414.1957 -8414.1957 -8498.1848 -8498.1848 325.04653 325.04653 23689.025 23689.025 3654.9778 3654.9778 Loop time of 84.5475 on 1 procs for 1000 steps with 2000 atoms Performance: 1.022 ns/day, 23.485 hours/ns, 11.828 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.402 | 84.402 | 84.402 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045735 | 0.045735 | 0.045735 | 0.0 | 0.05 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.088549 | 0.088549 | 0.088549 | 0.0 | 0.10 Other | | 0.0109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213056.0 ave 213056 max 213056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213056 Ave neighs/atom = 106.52800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.986969381342, Press = 89.2126637017811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8414.1957 -8414.1957 -8498.1848 -8498.1848 325.04653 325.04653 23689.025 23689.025 3654.9778 3654.9778 7000 -8418.923 -8418.923 -8499.8807 -8499.8807 313.31475 313.31475 23714.961 23714.961 1315.1441 1315.1441 Loop time of 81.0295 on 1 procs for 1000 steps with 2000 atoms Performance: 1.066 ns/day, 22.508 hours/ns, 12.341 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.902 | 80.902 | 80.902 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026112 | 0.026112 | 0.026112 | 0.0 | 0.03 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.089873 | 0.089873 | 0.089873 | 0.0 | 0.11 Other | | 0.0111 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213838.0 ave 213838 max 213838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213838 Ave neighs/atom = 106.91900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.540140920621, Press = 13.2979927693813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8418.923 -8418.923 -8499.8807 -8499.8807 313.31475 313.31475 23714.961 23714.961 1315.1441 1315.1441 8000 -8414.7026 -8414.7026 -8495.8413 -8495.8413 314.01497 314.01497 23741.164 23741.164 97.688893 97.688893 Loop time of 77.0513 on 1 procs for 1000 steps with 2000 atoms Performance: 1.121 ns/day, 21.403 hours/ns, 12.978 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.926 | 76.926 | 76.926 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025805 | 0.025805 | 0.025805 | 0.0 | 0.03 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.088033 | 0.088033 | 0.088033 | 0.0 | 0.11 Other | | 0.01107 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213186.0 ave 213186 max 213186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213186 Ave neighs/atom = 106.59300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.266184966327, Press = 9.31098888907417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8414.7026 -8414.7026 -8495.8413 -8495.8413 314.01497 314.01497 23741.164 23741.164 97.688893 97.688893 9000 -8415.8969 -8415.8969 -8494.6539 -8494.6539 304.79758 304.79758 23750.184 23750.184 -378.28653 -378.28653 Loop time of 77.5806 on 1 procs for 1000 steps with 2000 atoms Performance: 1.114 ns/day, 21.550 hours/ns, 12.890 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.454 | 77.454 | 77.454 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026355 | 0.026355 | 0.026355 | 0.0 | 0.03 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.08923 | 0.08923 | 0.08923 | 0.0 | 0.12 Other | | 0.01103 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212340.0 ave 212340 max 212340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212340 Ave neighs/atom = 106.17000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.615484354735, Press = 8.53021278093781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8415.8969 -8415.8969 -8494.6539 -8494.6539 304.79758 304.79758 23750.184 23750.184 -378.28653 -378.28653 10000 -8412.6615 -8412.6615 -8494.4002 -8494.4002 316.33711 316.33711 23760.874 23760.874 -1059.5327 -1059.5327 Loop time of 79.6281 on 1 procs for 1000 steps with 2000 atoms Performance: 1.085 ns/day, 22.119 hours/ns, 12.558 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.424 | 79.424 | 79.424 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026746 | 0.026746 | 0.026746 | 0.0 | 0.03 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.1664 | 0.1664 | 0.1664 | 0.0 | 0.21 Other | | 0.01102 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211908.0 ave 211908 max 211908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211908 Ave neighs/atom = 105.95400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.550531416968, Press = 8.08480249701506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8412.6615 -8412.6615 -8494.4002 -8494.4002 316.33711 316.33711 23760.874 23760.874 -1059.5327 -1059.5327 11000 -8416.5703 -8416.5703 -8496.8715 -8496.8715 310.77408 310.77408 23760.429 23760.429 -1408.5126 -1408.5126 Loop time of 82.0205 on 1 procs for 1000 steps with 2000 atoms Performance: 1.053 ns/day, 22.783 hours/ns, 12.192 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.862 | 81.862 | 81.862 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026523 | 0.026523 | 0.026523 | 0.0 | 0.03 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.12049 | 0.12049 | 0.12049 | 0.0 | 0.15 Other | | 0.01152 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212132.0 ave 212132 max 212132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212132 Ave neighs/atom = 106.06600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.064607835327, Press = 6.08389237005045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8416.5703 -8416.5703 -8496.8715 -8496.8715 310.77408 310.77408 23760.429 23760.429 -1408.5126 -1408.5126 12000 -8410.8685 -8410.8685 -8494.3108 -8494.3108 322.93041 322.93041 23773.011 23773.011 -1617.5814 -1617.5814 Loop time of 80.0806 on 1 procs for 1000 steps with 2000 atoms Performance: 1.079 ns/day, 22.245 hours/ns, 12.487 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.915 | 79.915 | 79.915 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046211 | 0.046211 | 0.046211 | 0.0 | 0.06 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.1084 | 0.1084 | 0.1084 | 0.0 | 0.14 Other | | 0.01114 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212398.0 ave 212398 max 212398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212398 Ave neighs/atom = 106.19900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.397227514402, Press = 10.708528634183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8410.8685 -8410.8685 -8494.3108 -8494.3108 322.93041 322.93041 23773.011 23773.011 -1617.5814 -1617.5814 13000 -8416.1751 -8416.1751 -8495.9867 -8495.9867 308.87899 308.87899 23752.627 23752.627 -825.8187 -825.8187 Loop time of 79.9516 on 1 procs for 1000 steps with 2000 atoms Performance: 1.081 ns/day, 22.209 hours/ns, 12.508 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.794 | 79.794 | 79.794 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035921 | 0.035921 | 0.035921 | 0.0 | 0.04 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.11088 | 0.11088 | 0.11088 | 0.0 | 0.14 Other | | 0.01095 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211890.0 ave 211890 max 211890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211890 Ave neighs/atom = 105.94500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.747033462349, Press = 13.1435640486749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8416.1751 -8416.1751 -8495.9867 -8495.9867 308.87899 308.87899 23752.627 23752.627 -825.8187 -825.8187 14000 -8410.9594 -8410.9594 -8495.0033 -8495.0033 325.25844 325.25844 23730.001 23730.001 1125.9303 1125.9303 Loop time of 81.9089 on 1 procs for 1000 steps with 2000 atoms Performance: 1.055 ns/day, 22.752 hours/ns, 12.209 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.737 | 81.737 | 81.737 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032293 | 0.032293 | 0.032293 | 0.0 | 0.04 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.12884 | 0.12884 | 0.12884 | 0.0 | 0.16 Other | | 0.01111 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211980.0 ave 211980 max 211980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211980 Ave neighs/atom = 105.99000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.050745832591, Press = 14.9699355483504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8410.9594 -8410.9594 -8495.0033 -8495.0033 325.25844 325.25844 23730.001 23730.001 1125.9303 1125.9303 15000 -8414.6089 -8414.6089 -8495.9539 -8495.9539 314.81341 314.81341 23702.008 23702.008 2868.004 2868.004 Loop time of 80.3273 on 1 procs for 1000 steps with 2000 atoms Performance: 1.076 ns/day, 22.313 hours/ns, 12.449 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.181 | 80.181 | 80.181 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026167 | 0.026167 | 0.026167 | 0.0 | 0.03 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.10887 | 0.10887 | 0.10887 | 0.0 | 0.14 Other | | 0.011 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212508.0 ave 212508 max 212508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212508 Ave neighs/atom = 106.25400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.151645448494, Press = 9.64078421332627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8414.6089 -8414.6089 -8495.9539 -8495.9539 314.81341 314.81341 23702.008 23702.008 2868.004 2868.004 16000 -8414.9521 -8414.9521 -8495.2752 -8495.2752 310.85869 310.85869 23721.153 23721.153 1661.2103 1661.2103 Loop time of 82.4593 on 1 procs for 1000 steps with 2000 atoms Performance: 1.048 ns/day, 22.905 hours/ns, 12.127 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.307 | 82.307 | 82.307 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026405 | 0.026405 | 0.026405 | 0.0 | 0.03 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.10853 | 0.10853 | 0.10853 | 0.0 | 0.13 Other | | 0.01774 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213020.0 ave 213020 max 213020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213020 Ave neighs/atom = 106.51000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.205573114497, Press = 3.76425859798745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8414.9521 -8414.9521 -8495.2752 -8495.2752 310.85869 310.85869 23721.153 23721.153 1661.2103 1661.2103 17000 -8416.647 -8416.647 -8496.9204 -8496.9204 310.66629 310.66629 23728.684 23728.684 892.17779 892.17779 Loop time of 80.4107 on 1 procs for 1000 steps with 2000 atoms Performance: 1.074 ns/day, 22.336 hours/ns, 12.436 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.285 | 80.285 | 80.285 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025923 | 0.025923 | 0.025923 | 0.0 | 0.03 Output | 4.94e-05 | 4.94e-05 | 4.94e-05 | 0.0 | 0.00 Modify | 0.088299 | 0.088299 | 0.088299 | 0.0 | 0.11 Other | | 0.01106 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212680.0 ave 212680 max 212680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212680 Ave neighs/atom = 106.34000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.192801177574, Press = 2.61450221416047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8416.647 -8416.647 -8496.9204 -8496.9204 310.66629 310.66629 23728.684 23728.684 892.17779 892.17779 18000 -8413.9968 -8413.9968 -8495.3334 -8495.3334 314.78093 314.78093 23739.709 23739.709 364.64756 364.64756 Loop time of 81.8482 on 1 procs for 1000 steps with 2000 atoms Performance: 1.056 ns/day, 22.736 hours/ns, 12.218 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.723 | 81.723 | 81.723 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025907 | 0.025907 | 0.025907 | 0.0 | 0.03 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.088356 | 0.088356 | 0.088356 | 0.0 | 0.11 Other | | 0.01098 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213034.0 ave 213034 max 213034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213034 Ave neighs/atom = 106.51700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.432804979224, Press = 2.19715763658127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8413.9968 -8413.9968 -8495.3334 -8495.3334 314.78093 314.78093 23739.709 23739.709 364.64756 364.64756 19000 -8415.8127 -8415.8127 -8494.6384 -8494.6384 305.06371 305.06371 23744.649 23744.649 15.678398 15.678398 Loop time of 81.2074 on 1 procs for 1000 steps with 2000 atoms Performance: 1.064 ns/day, 22.558 hours/ns, 12.314 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.042 | 81.042 | 81.042 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026064 | 0.026064 | 0.026064 | 0.0 | 0.03 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.12869 | 0.12869 | 0.12869 | 0.0 | 0.16 Other | | 0.01097 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212506.0 ave 212506 max 212506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212506 Ave neighs/atom = 106.25300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.574333809876, Press = -1.06888388299859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8415.8127 -8415.8127 -8494.6384 -8494.6384 305.06371 305.06371 23744.649 23744.649 15.678398 15.678398 20000 -8415.7789 -8415.7789 -8497.2685 -8497.2685 315.37317 315.37317 23775.278 23775.278 -2657.0262 -2657.0262 Loop time of 80.1661 on 1 procs for 1000 steps with 2000 atoms Performance: 1.078 ns/day, 22.268 hours/ns, 12.474 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.001 | 80.001 | 80.001 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0259 | 0.0259 | 0.0259 | 0.0 | 0.03 Output | 4.19e-05 | 4.19e-05 | 4.19e-05 | 0.0 | 0.00 Modify | 0.12803 | 0.12803 | 0.12803 | 0.0 | 0.16 Other | | 0.01096 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212296.0 ave 212296 max 212296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212296 Ave neighs/atom = 106.14800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.536969215314, Press = -2.65348118405419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8415.7789 -8415.7789 -8497.2685 -8497.2685 315.37317 315.37317 23775.278 23775.278 -2657.0262 -2657.0262 21000 -8414.6555 -8414.6555 -8495.0523 -8495.0523 311.14391 311.14391 23785.068 23785.068 -2925.3713 -2925.3713 Loop time of 78.6776 on 1 procs for 1000 steps with 2000 atoms Performance: 1.098 ns/day, 21.855 hours/ns, 12.710 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.502 | 78.502 | 78.502 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026503 | 0.026503 | 0.026503 | 0.0 | 0.03 Output | 6.25e-05 | 6.25e-05 | 6.25e-05 | 0.0 | 0.00 Modify | 0.13827 | 0.13827 | 0.13827 | 0.0 | 0.18 Other | | 0.01117 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212174.0 ave 212174 max 212174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212174 Ave neighs/atom = 106.08700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.532102397492, Press = 1.55351525257625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8414.6555 -8414.6555 -8495.0523 -8495.0523 311.14391 311.14391 23785.068 23785.068 -2925.3713 -2925.3713 22000 -8414.5732 -8414.5732 -8494.6993 -8494.6993 310.09644 310.09644 23769.62 23769.62 -1723.3929 -1723.3929 Loop time of 83.9192 on 1 procs for 1000 steps with 2000 atoms Performance: 1.030 ns/day, 23.311 hours/ns, 11.916 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.793 | 83.793 | 83.793 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026089 | 0.026089 | 0.026089 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.088876 | 0.088876 | 0.088876 | 0.0 | 0.11 Other | | 0.01125 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211648.0 ave 211648 max 211648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211648 Ave neighs/atom = 105.82400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.536865270893, Press = 4.24228271630048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8414.5732 -8414.5732 -8494.6993 -8494.6993 310.09644 310.09644 23769.62 23769.62 -1723.3929 -1723.3929 23000 -8412.8638 -8412.8638 -8496.5338 -8496.5338 323.81178 323.81178 23760.591 23760.591 -1305.5575 -1305.5575 Loop time of 80.4563 on 1 procs for 1000 steps with 2000 atoms Performance: 1.074 ns/day, 22.349 hours/ns, 12.429 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.271 | 80.271 | 80.271 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026025 | 0.026025 | 0.026025 | 0.0 | 0.03 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.14831 | 0.14831 | 0.14831 | 0.0 | 0.18 Other | | 0.0109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212206.0 ave 212206 max 212206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212206 Ave neighs/atom = 106.10300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.672401515683, Press = 4.8595411526119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8412.8638 -8412.8638 -8496.5338 -8496.5338 323.81178 323.81178 23760.591 23760.591 -1305.5575 -1305.5575 24000 -8417.3754 -8417.3754 -8496.7234 -8496.7234 307.08504 307.08504 23740.685 23740.685 -30.384243 -30.384243 Loop time of 83.2523 on 1 procs for 1000 steps with 2000 atoms Performance: 1.038 ns/day, 23.126 hours/ns, 12.012 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.123 | 83.123 | 83.123 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029855 | 0.029855 | 0.029855 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.088278 | 0.088278 | 0.088278 | 0.0 | 0.11 Other | | 0.01128 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212366.0 ave 212366 max 212366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212366 Ave neighs/atom = 106.18300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.640162963336, Press = 5.35902102866648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8417.3754 -8417.3754 -8496.7234 -8496.7234 307.08504 307.08504 23740.685 23740.685 -30.384243 -30.384243 25000 -8414.8512 -8414.8512 -8496.4283 -8496.4283 315.71169 315.71169 23707.336 23707.336 2557.3256 2557.3256 Loop time of 82.686 on 1 procs for 1000 steps with 2000 atoms Performance: 1.045 ns/day, 22.968 hours/ns, 12.094 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.56 | 82.56 | 82.56 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025725 | 0.025725 | 0.025725 | 0.0 | 0.03 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.089053 | 0.089053 | 0.089053 | 0.0 | 0.11 Other | | 0.01121 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212652.0 ave 212652 max 212652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212652 Ave neighs/atom = 106.32600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.559724829178, Press = 9.02388676586584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8414.8512 -8414.8512 -8496.4283 -8496.4283 315.71169 315.71169 23707.336 23707.336 2557.3256 2557.3256 26000 -8417.7796 -8417.7796 -8496.9493 -8496.9493 306.39496 306.39496 23697.566 23697.566 3015.3237 3015.3237 Loop time of 82.8457 on 1 procs for 1000 steps with 2000 atoms Performance: 1.043 ns/day, 23.013 hours/ns, 12.071 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.7 | 82.7 | 82.7 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026046 | 0.026046 | 0.026046 | 0.0 | 0.03 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.10914 | 0.10914 | 0.10914 | 0.0 | 0.13 Other | | 0.01099 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212826.0 ave 212826 max 212826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212826 Ave neighs/atom = 106.41300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.427642250588, Press = 4.50037959896645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8417.7796 -8417.7796 -8496.9493 -8496.9493 306.39496 306.39496 23697.566 23697.566 3015.3237 3015.3237 27000 -8414.2659 -8414.2659 -8495.6381 -8495.6381 314.9187 314.9187 23715.92 23715.92 2046.4408 2046.4408 Loop time of 82.3493 on 1 procs for 1000 steps with 2000 atoms Performance: 1.049 ns/day, 22.875 hours/ns, 12.143 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.203 | 82.203 | 82.203 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026166 | 0.026166 | 0.026166 | 0.0 | 0.03 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.10872 | 0.10872 | 0.10872 | 0.0 | 0.13 Other | | 0.01114 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213428.0 ave 213428 max 213428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213428 Ave neighs/atom = 106.71400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.422471716309, Press = 2.58119226261648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8414.2659 -8414.2659 -8495.6381 -8495.6381 314.9187 314.9187 23715.92 23715.92 2046.4408 2046.4408 28000 -8421.6687 -8421.6687 -8499.2864 -8499.2864 300.38833 300.38833 23712.904 23712.904 1469.2388 1469.2388 Loop time of 79.7204 on 1 procs for 1000 steps with 2000 atoms Performance: 1.084 ns/day, 22.145 hours/ns, 12.544 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.525 | 79.525 | 79.525 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025962 | 0.025962 | 0.025962 | 0.0 | 0.03 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.15858 | 0.15858 | 0.15858 | 0.0 | 0.20 Other | | 0.01095 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213024.0 ave 213024 max 213024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213024 Ave neighs/atom = 106.51200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.333437948031, Press = 1.12522539973074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8421.6687 -8421.6687 -8499.2864 -8499.2864 300.38833 300.38833 23712.904 23712.904 1469.2388 1469.2388 29000 -8415.0145 -8415.0145 -8495.6643 -8495.6643 312.12319 312.12319 23738.291 23738.291 358.65597 358.65597 Loop time of 84.7021 on 1 procs for 1000 steps with 2000 atoms Performance: 1.020 ns/day, 23.528 hours/ns, 11.806 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.51 | 84.51 | 84.51 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046127 | 0.046127 | 0.046127 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.11466 | 0.11466 | 0.11466 | 0.0 | 0.14 Other | | 0.03097 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213474.0 ave 213474 max 213474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213474 Ave neighs/atom = 106.73700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.230974647472, Press = 0.485147607711845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8415.0145 -8415.0145 -8495.6643 -8495.6643 312.12319 312.12319 23738.291 23738.291 358.65597 358.65597 30000 -8417.9311 -8417.9311 -8495.8527 -8495.8527 301.56492 301.56492 23761.393 23761.393 -1399.7814 -1399.7814 Loop time of 79.0676 on 1 procs for 1000 steps with 2000 atoms Performance: 1.093 ns/day, 21.963 hours/ns, 12.647 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.937 | 78.937 | 78.937 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025825 | 0.025825 | 0.025825 | 0.0 | 0.03 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.094076 | 0.094076 | 0.094076 | 0.0 | 0.12 Other | | 0.01105 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212370.0 ave 212370 max 212370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212370 Ave neighs/atom = 106.18500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.193810829954, Press = -2.01708659879218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8417.9311 -8417.9311 -8495.8527 -8495.8527 301.56492 301.56492 23761.393 23761.393 -1399.7814 -1399.7814 31000 -8416.2095 -8416.2095 -8496.215 -8496.215 309.62965 309.62965 23800.157 23800.157 -3987.3367 -3987.3367 Loop time of 80.4694 on 1 procs for 1000 steps with 2000 atoms Performance: 1.074 ns/day, 22.353 hours/ns, 12.427 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.324 | 80.324 | 80.324 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025992 | 0.025992 | 0.025992 | 0.0 | 0.03 Output | 2.57e-05 | 2.57e-05 | 2.57e-05 | 0.0 | 0.00 Modify | 0.10873 | 0.10873 | 0.10873 | 0.0 | 0.14 Other | | 0.01083 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212386.0 ave 212386 max 212386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212386 Ave neighs/atom = 106.19300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.052278769584, Press = 0.352842173509285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8416.2095 -8416.2095 -8496.215 -8496.215 309.62965 309.62965 23800.157 23800.157 -3987.3367 -3987.3367 32000 -8414.3821 -8414.3821 -8496.8869 -8496.8869 319.30246 319.30246 23776.865 23776.865 -2499.9538 -2499.9538 Loop time of 78.6217 on 1 procs for 1000 steps with 2000 atoms Performance: 1.099 ns/day, 21.839 hours/ns, 12.719 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.472 | 78.472 | 78.472 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04586 | 0.04586 | 0.04586 | 0.0 | 0.06 Output | 2.23e-05 | 2.23e-05 | 2.23e-05 | 0.0 | 0.00 Modify | 0.093378 | 0.093378 | 0.093378 | 0.0 | 0.12 Other | | 0.01089 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211916.0 ave 211916 max 211916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211916 Ave neighs/atom = 105.95800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.053474959797, Press = 2.52983870608403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8414.3821 -8414.3821 -8496.8869 -8496.8869 319.30246 319.30246 23776.865 23776.865 -2499.9538 -2499.9538 33000 -8415.3569 -8415.3569 -8497.4375 -8497.4375 317.66048 317.66048 23760.159 23760.159 -1499.9151 -1499.9151 Loop time of 81.5256 on 1 procs for 1000 steps with 2000 atoms Performance: 1.060 ns/day, 22.646 hours/ns, 12.266 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.379 | 81.379 | 81.379 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026233 | 0.026233 | 0.026233 | 0.0 | 0.03 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.10909 | 0.10909 | 0.10909 | 0.0 | 0.13 Other | | 0.01091 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212112.0 ave 212112 max 212112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212112 Ave neighs/atom = 106.05600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.991386888906, Press = 3.50805513536703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8415.3569 -8415.3569 -8497.4375 -8497.4375 317.66048 317.66048 23760.159 23760.159 -1499.9151 -1499.9151 34000 -8416.5622 -8416.5622 -8495.425 -8495.425 305.20706 305.20706 23737.336 23737.336 333.00067 333.00067 Loop time of 82.8753 on 1 procs for 1000 steps with 2000 atoms Performance: 1.043 ns/day, 23.021 hours/ns, 12.066 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.687 | 82.687 | 82.687 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026111 | 0.026111 | 0.026111 | 0.0 | 0.03 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.15004 | 0.15004 | 0.15004 | 0.0 | 0.18 Other | | 0.01184 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212320.0 ave 212320 max 212320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212320 Ave neighs/atom = 106.16000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.945925484501, Press = 3.70840421488028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8416.5622 -8416.5622 -8495.425 -8495.425 305.20706 305.20706 23737.336 23737.336 333.00067 333.00067 35000 -8413.2949 -8413.2949 -8494.3668 -8494.3668 313.75666 313.75666 23726.086 23726.086 1460.244 1460.244 Loop time of 84.0489 on 1 procs for 1000 steps with 2000 atoms Performance: 1.028 ns/day, 23.347 hours/ns, 11.898 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.843 | 83.843 | 83.843 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065972 | 0.065972 | 0.065972 | 0.0 | 0.08 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.1289 | 0.1289 | 0.1289 | 0.0 | 0.15 Other | | 0.01094 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212744.0 ave 212744 max 212744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212744 Ave neighs/atom = 106.37200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.877528820304, Press = 4.55751149994275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8413.2949 -8413.2949 -8494.3668 -8494.3668 313.75666 313.75666 23726.086 23726.086 1460.244 1460.244 36000 -8417.724 -8417.724 -8495.9202 -8495.9202 302.62741 302.62741 23666.849 23666.849 5496.5091 5496.5091 Loop time of 81.7579 on 1 procs for 1000 steps with 2000 atoms Performance: 1.057 ns/day, 22.711 hours/ns, 12.231 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.602 | 81.602 | 81.602 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027928 | 0.027928 | 0.027928 | 0.0 | 0.03 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.11715 | 0.11715 | 0.11715 | 0.0 | 0.14 Other | | 0.0111 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212546.0 ave 212546 max 212546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212546 Ave neighs/atom = 106.27300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.863737423216, Press = 4.08183730159236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8417.724 -8417.724 -8495.9202 -8495.9202 302.62741 302.62741 23666.849 23666.849 5496.5091 5496.5091 37000 -8414.3139 -8414.3139 -8495.3085 -8495.3085 313.45742 313.45742 23706.731 23706.731 2775.602 2775.602 Loop time of 76.2145 on 1 procs for 1000 steps with 2000 atoms Performance: 1.134 ns/day, 21.171 hours/ns, 13.121 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.089 | 76.089 | 76.089 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025679 | 0.025679 | 0.025679 | 0.0 | 0.03 Output | 2.56e-05 | 2.56e-05 | 2.56e-05 | 0.0 | 0.00 Modify | 0.088392 | 0.088392 | 0.088392 | 0.0 | 0.12 Other | | 0.01096 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213686.0 ave 213686 max 213686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213686 Ave neighs/atom = 106.84300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.868287712301, Press = 1.88134325122822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8414.3139 -8414.3139 -8495.3085 -8495.3085 313.45742 313.45742 23706.731 23706.731 2775.602 2775.602 38000 -8416.517 -8416.517 -8498.1271 -8498.1271 315.83944 315.83944 23718.74 23718.74 1412.317 1412.317 Loop time of 73.709 on 1 procs for 1000 steps with 2000 atoms Performance: 1.172 ns/day, 20.475 hours/ns, 13.567 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.563 | 73.563 | 73.563 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025977 | 0.025977 | 0.025977 | 0.0 | 0.04 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.10875 | 0.10875 | 0.10875 | 0.0 | 0.15 Other | | 0.01101 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213260.0 ave 213260 max 213260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213260 Ave neighs/atom = 106.63000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.967060200577, Press = 0.691232493520187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8416.517 -8416.517 -8498.1271 -8498.1271 315.83944 315.83944 23718.74 23718.74 1412.317 1412.317 39000 -8412.9186 -8412.9186 -8495.3272 -8495.3272 318.93006 318.93006 23747.154 23747.154 -139.6719 -139.6719 Loop time of 74.9319 on 1 procs for 1000 steps with 2000 atoms Performance: 1.153 ns/day, 20.814 hours/ns, 13.345 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.766 | 74.766 | 74.766 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045827 | 0.045827 | 0.045827 | 0.0 | 0.06 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.1089 | 0.1089 | 0.1089 | 0.0 | 0.15 Other | | 0.01097 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213106.0 ave 213106 max 213106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213106 Ave neighs/atom = 106.55300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.984826530351, Press = 0.45407090467186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8412.9186 -8412.9186 -8495.3272 -8495.3272 318.93006 318.93006 23747.154 23747.154 -139.6719 -139.6719 40000 -8415.7211 -8415.7211 -8496.0454 -8496.0454 310.86312 310.86312 23765.519 23765.519 -1440.2277 -1440.2277 Loop time of 75.7729 on 1 procs for 1000 steps with 2000 atoms Performance: 1.140 ns/day, 21.048 hours/ns, 13.197 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.647 | 75.647 | 75.647 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02588 | 0.02588 | 0.02588 | 0.0 | 0.03 Output | 2.67e-05 | 2.67e-05 | 2.67e-05 | 0.0 | 0.00 Modify | 0.088659 | 0.088659 | 0.088659 | 0.0 | 0.12 Other | | 0.01101 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212450.0 ave 212450 max 212450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212450 Ave neighs/atom = 106.22500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.023458358853, Press = 0.654647626468549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8415.7211 -8415.7211 -8496.0454 -8496.0454 310.86312 310.86312 23765.519 23765.519 -1440.2277 -1440.2277 41000 -8417.4972 -8417.4972 -8496.3034 -8496.3034 304.98836 304.98836 23781.242 23781.242 -2916.8492 -2916.8492 Loop time of 78.0505 on 1 procs for 1000 steps with 2000 atoms Performance: 1.107 ns/day, 21.681 hours/ns, 12.812 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.924 | 77.924 | 77.924 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026002 | 0.026002 | 0.026002 | 0.0 | 0.03 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.089188 | 0.089188 | 0.089188 | 0.0 | 0.11 Other | | 0.01103 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212272.0 ave 212272 max 212272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212272 Ave neighs/atom = 106.13600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.077149395423, Press = 1.94386211471827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8417.4972 -8417.4972 -8496.3034 -8496.3034 304.98836 304.98836 23781.242 23781.242 -2916.8492 -2916.8492 42000 -8416.079 -8416.079 -8496.4095 -8496.4095 310.8875 310.8875 23780.267 23780.267 -2742.4383 -2742.4383 Loop time of 78.6471 on 1 procs for 1000 steps with 2000 atoms Performance: 1.099 ns/day, 21.846 hours/ns, 12.715 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.521 | 78.521 | 78.521 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026028 | 0.026028 | 0.026028 | 0.0 | 0.03 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.088773 | 0.088773 | 0.088773 | 0.0 | 0.11 Other | | 0.01122 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211952.0 ave 211952 max 211952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211952 Ave neighs/atom = 105.97600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.020807512765, Press = 3.65162597404867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8416.079 -8416.079 -8496.4095 -8496.4095 310.8875 310.8875 23780.267 23780.267 -2742.4383 -2742.4383 43000 -8415.7038 -8415.7038 -8498.3657 -8498.3657 319.91008 319.91008 23751.938 23751.938 -971.57151 -971.57151 Loop time of 74.5438 on 1 procs for 1000 steps with 2000 atoms Performance: 1.159 ns/day, 20.707 hours/ns, 13.415 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.417 | 74.417 | 74.417 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026013 | 0.026013 | 0.026013 | 0.0 | 0.03 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.089326 | 0.089326 | 0.089326 | 0.0 | 0.12 Other | | 0.01117 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212076.0 ave 212076 max 212076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212076 Ave neighs/atom = 106.03800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.999058645531, Press = 3.28906060916082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8415.7038 -8415.7038 -8498.3657 -8498.3657 319.91008 319.91008 23751.938 23751.938 -971.57151 -971.57151 44000 -8417.5848 -8417.5848 -8496.1317 -8496.1317 303.98433 303.98433 23732.797 23732.797 616.35439 616.35439 Loop time of 76.5109 on 1 procs for 1000 steps with 2000 atoms Performance: 1.129 ns/day, 21.253 hours/ns, 13.070 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.365 | 76.365 | 76.365 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046168 | 0.046168 | 0.046168 | 0.0 | 0.06 Output | 4.76e-05 | 4.76e-05 | 4.76e-05 | 0.0 | 0.00 Modify | 0.08909 | 0.08909 | 0.08909 | 0.0 | 0.12 Other | | 0.01106 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212454.0 ave 212454 max 212454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212454 Ave neighs/atom = 106.22700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.906129675427, Press = 2.70201380050812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8417.5848 -8417.5848 -8496.1317 -8496.1317 303.98433 303.98433 23732.797 23732.797 616.35439 616.35439 45000 -8413.6651 -8413.6651 -8494.8624 -8494.8624 314.24185 314.24185 23733.826 23733.826 919.83934 919.83934 Loop time of 77.3858 on 1 procs for 1000 steps with 2000 atoms Performance: 1.116 ns/day, 21.496 hours/ns, 12.922 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.239 | 77.239 | 77.239 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026498 | 0.026498 | 0.026498 | 0.0 | 0.03 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.10893 | 0.10893 | 0.10893 | 0.0 | 0.14 Other | | 0.01111 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212652.0 ave 212652 max 212652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212652 Ave neighs/atom = 106.32600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.897785933903, Press = 2.17850103098172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8413.6651 -8413.6651 -8494.8624 -8494.8624 314.24185 314.24185 23733.826 23733.826 919.83934 919.83934 46000 -8415.2109 -8415.2109 -8494.2554 -8494.2554 305.91044 305.91044 23720.469 23720.469 1799.9903 1799.9903 Loop time of 78.4394 on 1 procs for 1000 steps with 2000 atoms Performance: 1.101 ns/day, 21.789 hours/ns, 12.749 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.294 | 78.294 | 78.294 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025815 | 0.025815 | 0.025815 | 0.0 | 0.03 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.1088 | 0.1088 | 0.1088 | 0.0 | 0.14 Other | | 0.01102 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212422.0 ave 212422 max 212422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212422 Ave neighs/atom = 106.21100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.909881955482, Press = 1.51079180678528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8415.2109 -8415.2109 -8494.2554 -8494.2554 305.91044 305.91044 23720.469 23720.469 1799.9903 1799.9903 47000 -8411.5655 -8411.5655 -8493.9038 -8493.9038 318.65772 318.65772 23714.282 23714.282 2578.4056 2578.4056 Loop time of 76.3224 on 1 procs for 1000 steps with 2000 atoms Performance: 1.132 ns/day, 21.201 hours/ns, 13.102 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.196 | 76.196 | 76.196 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026071 | 0.026071 | 0.026071 | 0.0 | 0.03 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.088943 | 0.088943 | 0.088943 | 0.0 | 0.12 Other | | 0.01107 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 212578.0 ave 212578 max 212578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 212578 Ave neighs/atom = 106.28900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 23743.244027508 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0