# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.521391749382019*${_u_distance} variable latticeconst_converted equal 3.521391749382019*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52139174938202 Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.002 seconds variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim_interactions Ni #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_CostaAgrenClavaguera_2007_AlNi__MO_131642768288_000 pair_coeff * * Ni #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43665.9614516893 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9614516893/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9614516893/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9614516893/(1*1*${_u_distance}) variable V0_metal equal 43665.9614516893/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43665.9614516893*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43665.9614516893 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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 -17638.129 -17638.129 -17800 -17800 313.15 313.15 43665.961 43665.961 3959.5529 3959.5529 1000 -17465.43 -17465.43 -17636.025 -17636.025 330.02728 330.02728 44129.051 44129.051 1692.4909 1692.4909 Loop time of 134.315 on 1 procs for 1000 steps with 4000 atoms Performance: 0.643 ns/day, 37.310 hours/ns, 7.445 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.06 | 134.06 | 134.06 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03814 | 0.03814 | 0.03814 | 0.0 | 0.03 Output | 3.9e-05 | 3.9e-05 | 3.9e-05 | 0.0 | 0.00 Modify | 0.17597 | 0.17597 | 0.17597 | 0.0 | 0.13 Other | | 0.03831 | | | 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17465.43 -17465.43 -17636.025 -17636.025 330.02728 330.02728 44129.051 44129.051 1692.4909 1692.4909 2000 -17475.395 -17475.395 -17634.356 -17634.356 307.51999 307.51999 44152.457 44152.457 686.24212 686.24212 Loop time of 133.622 on 1 procs for 1000 steps with 4000 atoms Performance: 0.647 ns/day, 37.117 hours/ns, 7.484 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.37 | 133.37 | 133.37 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037111 | 0.037111 | 0.037111 | 0.0 | 0.03 Output | 5.83e-05 | 5.83e-05 | 5.83e-05 | 0.0 | 0.00 Modify | 0.20079 | 0.20079 | 0.20079 | 0.0 | 0.15 Other | | 0.01804 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533850.0 ave 533850 max 533850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533850 Ave neighs/atom = 133.46250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17475.395 -17475.395 -17634.356 -17634.356 307.51999 307.51999 44152.457 44152.457 686.24212 686.24212 3000 -17474.878 -17474.878 -17633.746 -17633.746 307.34121 307.34121 44163.112 44163.112 244.46406 244.46406 Loop time of 134.987 on 1 procs for 1000 steps with 4000 atoms Performance: 0.640 ns/day, 37.496 hours/ns, 7.408 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.7 | 134.7 | 134.7 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06731 | 0.06731 | 0.06731 | 0.0 | 0.05 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.19799 | 0.19799 | 0.19799 | 0.0 | 0.15 Other | | 0.01835 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533482.0 ave 533482 max 533482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533482 Ave neighs/atom = 133.37050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17474.878 -17474.878 -17633.746 -17633.746 307.34121 307.34121 44163.112 44163.112 244.46406 244.46406 4000 -17471.766 -17471.766 -17634.986 -17634.986 315.76117 315.76117 44171.489 44171.489 -64.328031 -64.328031 Loop time of 134.651 on 1 procs for 1000 steps with 4000 atoms Performance: 0.642 ns/day, 37.403 hours/ns, 7.427 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.37 | 134.37 | 134.37 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057513 | 0.057513 | 0.057513 | 0.0 | 0.04 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.20709 | 0.20709 | 0.20709 | 0.0 | 0.15 Other | | 0.01823 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533436.0 ave 533436 max 533436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533436 Ave neighs/atom = 133.35900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17471.766 -17471.766 -17634.986 -17634.986 315.76117 315.76117 44171.489 44171.489 -64.328031 -64.328031 5000 -17476.646 -17476.646 -17635.938 -17635.938 308.16058 308.16058 44171.708 44171.708 -252.92462 -252.92462 Loop time of 131.791 on 1 procs for 1000 steps with 4000 atoms Performance: 0.656 ns/day, 36.609 hours/ns, 7.588 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.56 | 131.56 | 131.56 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037111 | 0.037111 | 0.037111 | 0.0 | 0.03 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.17583 | 0.17583 | 0.17583 | 0.0 | 0.13 Other | | 0.01812 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533518.0 ave 533518 max 533518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533518 Ave neighs/atom = 133.37950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 310.237776515069, Press = -329.084077722829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17476.646 -17476.646 -17635.938 -17635.938 308.16058 308.16058 44171.708 44171.708 -252.92462 -252.92462 6000 -17470.732 -17470.732 -17633.121 -17633.121 314.15273 314.15273 44206.033 44206.033 -1336.9601 -1336.9601 Loop time of 138.216 on 1 procs for 1000 steps with 4000 atoms Performance: 0.625 ns/day, 38.393 hours/ns, 7.235 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.98 | 137.98 | 137.98 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037004 | 0.037004 | 0.037004 | 0.0 | 0.03 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.18027 | 0.18027 | 0.18027 | 0.0 | 0.13 Other | | 0.0183 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533626.0 ave 533626 max 533626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533626 Ave neighs/atom = 133.40650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.719651783104, Press = -43.726989570132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17470.732 -17470.732 -17633.121 -17633.121 314.15273 314.15273 44206.033 44206.033 -1336.9601 -1336.9601 7000 -17476.47 -17476.47 -17637.072 -17637.072 310.69571 310.69571 44235.966 44235.966 -3006.0904 -3006.0904 Loop time of 131.984 on 1 procs for 1000 steps with 4000 atoms Performance: 0.655 ns/day, 36.662 hours/ns, 7.577 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.74 | 131.74 | 131.74 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037076 | 0.037076 | 0.037076 | 0.0 | 0.03 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.1816 | 0.1816 | 0.1816 | 0.0 | 0.14 Other | | 0.02116 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533112.0 ave 533112 max 533112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533112 Ave neighs/atom = 133.27800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.980621427144, Press = -16.9947303902827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17476.47 -17476.47 -17637.072 -17637.072 310.69571 310.69571 44235.966 44235.966 -3006.0904 -3006.0904 8000 -17473.415 -17473.415 -17636.107 -17636.107 314.73779 314.73779 44222.673 44222.673 -2310.4741 -2310.4741 Loop time of 130.225 on 1 procs for 1000 steps with 4000 atoms Performance: 0.663 ns/day, 36.173 hours/ns, 7.679 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.97 | 129.97 | 129.97 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037004 | 0.037004 | 0.037004 | 0.0 | 0.03 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.20241 | 0.20241 | 0.20241 | 0.0 | 0.16 Other | | 0.01791 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533570.0 ave 533570 max 533570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533570 Ave neighs/atom = 133.39250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.909717646103, Press = 1.77647804198351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17473.415 -17473.415 -17636.107 -17636.107 314.73779 314.73779 44222.673 44222.673 -2310.4741 -2310.4741 9000 -17477.288 -17477.288 -17638.439 -17638.439 311.75656 311.75656 44179.74 44179.74 -813.34541 -813.34541 Loop time of 134.016 on 1 procs for 1000 steps with 4000 atoms Performance: 0.645 ns/day, 37.227 hours/ns, 7.462 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.8 | 133.8 | 133.8 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037497 | 0.037497 | 0.037497 | 0.0 | 0.03 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.16196 | 0.16196 | 0.16196 | 0.0 | 0.12 Other | | 0.01813 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533446.0 ave 533446 max 533446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533446 Ave neighs/atom = 133.36150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.666836325816, Press = 3.30891025748309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17477.288 -17477.288 -17638.439 -17638.439 311.75656 311.75656 44179.74 44179.74 -813.34541 -813.34541 10000 -17472.137 -17472.137 -17634.699 -17634.699 314.48761 314.48761 44169.605 44169.605 -38.36963 -38.36963 Loop time of 131.694 on 1 procs for 1000 steps with 4000 atoms Performance: 0.656 ns/day, 36.582 hours/ns, 7.593 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.44 | 131.44 | 131.44 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057271 | 0.057271 | 0.057271 | 0.0 | 0.04 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.18059 | 0.18059 | 0.18059 | 0.0 | 0.14 Other | | 0.01825 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533706.0 ave 533706 max 533706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533706 Ave neighs/atom = 133.42650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.731129920246, Press = 4.51308170201432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17472.137 -17472.137 -17634.699 -17634.699 314.48761 314.48761 44169.605 44169.605 -38.36963 -38.36963 11000 -17474.546 -17474.546 -17634.707 -17634.707 309.84099 309.84099 44142.976 44142.976 977.01409 977.01409 Loop time of 134.85 on 1 procs for 1000 steps with 4000 atoms Performance: 0.641 ns/day, 37.458 hours/ns, 7.416 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.64 | 134.64 | 134.64 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036864 | 0.036864 | 0.036864 | 0.0 | 0.03 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.15884 | 0.15884 | 0.15884 | 0.0 | 0.12 Other | | 0.01799 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533326.0 ave 533326 max 533326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533326 Ave neighs/atom = 133.33150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.939597297772, Press = 3.02370886404859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17474.546 -17474.546 -17634.707 -17634.707 309.84099 309.84099 44142.976 44142.976 977.01409 977.01409 12000 -17468.022 -17468.022 -17636.678 -17636.678 326.2762 326.2762 44119.592 44119.592 2036.5435 2036.5435 Loop time of 136.22 on 1 procs for 1000 steps with 4000 atoms Performance: 0.634 ns/day, 37.839 hours/ns, 7.341 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.91 | 135.91 | 135.91 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03736 | 0.03736 | 0.03736 | 0.0 | 0.03 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.25247 | 0.25247 | 0.25247 | 0.0 | 0.19 Other | | 0.0181 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533508.0 ave 533508 max 533508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533508 Ave neighs/atom = 133.37700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.088059959382, Press = 5.44451252665154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17468.022 -17468.022 -17636.678 -17636.678 326.2762 326.2762 44119.592 44119.592 2036.5435 2036.5435 13000 -17476.45 -17476.45 -17636.809 -17636.809 310.22612 310.22612 44066.125 44066.125 4053.9875 4053.9875 Loop time of 135.423 on 1 procs for 1000 steps with 4000 atoms Performance: 0.638 ns/day, 37.617 hours/ns, 7.384 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.15 | 135.15 | 135.15 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037297 | 0.037297 | 0.037297 | 0.0 | 0.03 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.21286 | 0.21286 | 0.21286 | 0.0 | 0.16 Other | | 0.0181 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533708.0 ave 533708 max 533708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533708 Ave neighs/atom = 133.42700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.171717206382, Press = 0.937907197546481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17476.45 -17476.45 -17636.809 -17636.809 310.22612 310.22612 44066.125 44066.125 4053.9875 4053.9875 14000 -17471.243 -17471.243 -17633.47 -17633.47 313.8396 313.8396 44135.189 44135.189 1633.1257 1633.1257 Loop time of 132.539 on 1 procs for 1000 steps with 4000 atoms Performance: 0.652 ns/day, 36.816 hours/ns, 7.545 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.3 | 132.3 | 132.3 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061911 | 0.061911 | 0.061911 | 0.0 | 0.05 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.15976 | 0.15976 | 0.15976 | 0.0 | 0.12 Other | | 0.01936 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533906.0 ave 533906 max 533906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533906 Ave neighs/atom = 133.47650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.304781479748, Press = -1.9101909910332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17471.243 -17471.243 -17633.47 -17633.47 313.8396 313.8396 44135.189 44135.189 1633.1257 1633.1257 15000 -17476.904 -17476.904 -17636.926 -17636.926 309.57308 309.57308 44138.254 44138.254 1037.4323 1037.4323 Loop time of 135.316 on 1 procs for 1000 steps with 4000 atoms Performance: 0.639 ns/day, 37.588 hours/ns, 7.390 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.05 | 135.05 | 135.05 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037422 | 0.037422 | 0.037422 | 0.0 | 0.03 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.20045 | 0.20045 | 0.20045 | 0.0 | 0.15 Other | | 0.02818 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533726.0 ave 533726 max 533726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533726 Ave neighs/atom = 133.43150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.406590903678, Press = -1.89458631371346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17476.904 -17476.904 -17636.926 -17636.926 309.57308 309.57308 44138.254 44138.254 1037.4323 1037.4323 16000 -17472.111 -17472.111 -17636.046 -17636.046 317.1442 317.1442 44157.03 44157.03 503.55169 503.55169 Loop time of 137.283 on 1 procs for 1000 steps with 4000 atoms Performance: 0.629 ns/day, 38.134 hours/ns, 7.284 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.02 | 137.02 | 137.02 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037944 | 0.037944 | 0.037944 | 0.0 | 0.03 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.20612 | 0.20612 | 0.20612 | 0.0 | 0.15 Other | | 0.01888 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533862.0 ave 533862 max 533862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533862 Ave neighs/atom = 133.46550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.352203591303, Press = -3.54443130459063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17472.111 -17472.111 -17636.046 -17636.046 317.1442 317.1442 44157.03 44157.03 503.55169 503.55169 17000 -17476.121 -17476.121 -17635.548 -17635.548 308.42232 308.42232 44182.358 44182.358 -710.19666 -710.19666 Loop time of 132.995 on 1 procs for 1000 steps with 4000 atoms Performance: 0.650 ns/day, 36.943 hours/ns, 7.519 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.76 | 132.76 | 132.76 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037052 | 0.037052 | 0.037052 | 0.0 | 0.03 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.18042 | 0.18042 | 0.18042 | 0.0 | 0.14 Other | | 0.01812 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533668.0 ave 533668 max 533668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533668 Ave neighs/atom = 133.41700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.373511992781, Press = -6.34431697396012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17476.121 -17476.121 -17635.548 -17635.548 308.42232 308.42232 44182.358 44182.358 -710.19666 -710.19666 18000 -17471.557 -17471.557 -17633.999 -17633.999 314.25631 314.25631 44239.715 44239.715 -2799.8621 -2799.8621 Loop time of 133.045 on 1 procs for 1000 steps with 4000 atoms Performance: 0.649 ns/day, 36.957 hours/ns, 7.516 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.82 | 132.82 | 132.82 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037018 | 0.037018 | 0.037018 | 0.0 | 0.03 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.15974 | 0.15974 | 0.15974 | 0.0 | 0.12 Other | | 0.02838 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533546.0 ave 533546 max 533546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533546 Ave neighs/atom = 133.38650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.35247354671, Press = -5.78909602873898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17471.557 -17471.557 -17633.999 -17633.999 314.25631 314.25631 44239.715 44239.715 -2799.8621 -2799.8621 19000 -17474.124 -17474.124 -17633.684 -17633.684 308.67959 308.67959 44218.691 44218.691 -2040.6562 -2040.6562 Loop time of 131.713 on 1 procs for 1000 steps with 4000 atoms Performance: 0.656 ns/day, 36.587 hours/ns, 7.592 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.49 | 131.49 | 131.49 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038534 | 0.038534 | 0.038534 | 0.0 | 0.03 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16242 | 0.16242 | 0.16242 | 0.0 | 0.12 Other | | 0.01836 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533214.0 ave 533214 max 533214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533214 Ave neighs/atom = 133.30350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.475596965326, Press = -1.40939032854946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17474.124 -17474.124 -17633.684 -17633.684 308.67959 308.67959 44218.691 44218.691 -2040.6562 -2040.6562 20000 -17475.952 -17475.952 -17636.228 -17636.228 310.06599 310.06599 44200.078 44200.078 -1483.0589 -1483.0589 Loop time of 139.299 on 1 procs for 1000 steps with 4000 atoms Performance: 0.620 ns/day, 38.694 hours/ns, 7.179 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.06 | 139.06 | 139.06 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036795 | 0.036795 | 0.036795 | 0.0 | 0.03 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.18092 | 0.18092 | 0.18092 | 0.0 | 0.13 Other | | 0.01802 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533238.0 ave 533238 max 533238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533238 Ave neighs/atom = 133.30950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.385563008034, Press = 0.117807897970529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17475.952 -17475.952 -17636.228 -17636.228 310.06599 310.06599 44200.078 44200.078 -1483.0589 -1483.0589 21000 -17477.464 -17477.464 -17636.681 -17636.681 308.0165 308.0165 44195.552 44195.552 -1393.993 -1393.993 Loop time of 136.554 on 1 procs for 1000 steps with 4000 atoms Performance: 0.633 ns/day, 37.932 hours/ns, 7.323 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.27 | 136.27 | 136.27 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041072 | 0.041072 | 0.041072 | 0.0 | 0.03 Output | 5.33e-05 | 5.33e-05 | 5.33e-05 | 0.0 | 0.00 Modify | 0.21996 | 0.21996 | 0.21996 | 0.0 | 0.16 Other | | 0.01813 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533358.0 ave 533358 max 533358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533358 Ave neighs/atom = 133.33950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.317337403377, Press = 1.18864319526325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17477.464 -17477.464 -17636.681 -17636.681 308.0165 308.0165 44195.552 44195.552 -1393.993 -1393.993 22000 -17469.143 -17469.143 -17634.113 -17634.113 319.14603 319.14603 44186.817 44186.817 -642.10852 -642.10852 Loop time of 133.699 on 1 procs for 1000 steps with 4000 atoms Performance: 0.646 ns/day, 37.139 hours/ns, 7.479 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.44 | 133.44 | 133.44 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057077 | 0.057077 | 0.057077 | 0.0 | 0.04 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.18018 | 0.18018 | 0.18018 | 0.0 | 0.13 Other | | 0.01802 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533536.0 ave 533536 max 533536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533536 Ave neighs/atom = 133.38400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.34562848129, Press = 1.75812014650564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17469.143 -17469.143 -17634.113 -17634.113 319.14603 319.14603 44186.817 44186.817 -642.10852 -642.10852 23000 -17475.631 -17475.631 -17638.286 -17638.286 314.66726 314.66726 44159.938 44159.938 71.197593 71.197593 Loop time of 126.219 on 1 procs for 1000 steps with 4000 atoms Performance: 0.685 ns/day, 35.061 hours/ns, 7.923 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.97 | 125.97 | 125.97 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037183 | 0.037183 | 0.037183 | 0.0 | 0.03 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.17202 | 0.17202 | 0.17202 | 0.0 | 0.14 Other | | 0.03827 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533286.0 ave 533286 max 533286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533286 Ave neighs/atom = 133.32150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.442411522492, Press = 2.95428612412799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17475.631 -17475.631 -17638.286 -17638.286 314.66726 314.66726 44159.938 44159.938 71.197593 71.197593 24000 -17472.662 -17472.662 -17636.65 -17636.65 317.24719 317.24719 44120.129 44120.129 1812.6959 1812.6959 Loop time of 126.361 on 1 procs for 1000 steps with 4000 atoms Performance: 0.684 ns/day, 35.100 hours/ns, 7.914 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.11 | 126.11 | 126.11 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036921 | 0.036921 | 0.036921 | 0.0 | 0.03 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.2003 | 0.2003 | 0.2003 | 0.0 | 0.16 Other | | 0.01813 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533614.0 ave 533614 max 533614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533614 Ave neighs/atom = 133.40350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.47110806546, Press = 4.07151310459191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17472.662 -17472.662 -17636.65 -17636.65 317.24719 317.24719 44120.129 44120.129 1812.6959 1812.6959 25000 -17473.283 -17473.283 -17639.21 -17639.21 320.99568 320.99568 44123.057 44123.057 1614.6878 1614.6878 Loop time of 127.466 on 1 procs for 1000 steps with 4000 atoms Performance: 0.678 ns/day, 35.407 hours/ns, 7.845 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.25 | 127.25 | 127.25 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037272 | 0.037272 | 0.037272 | 0.0 | 0.03 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.16356 | 0.16356 | 0.16356 | 0.0 | 0.13 Other | | 0.01832 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533700.0 ave 533700 max 533700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533700 Ave neighs/atom = 133.42500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.45363716422, Press = 1.08399720759551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17473.283 -17473.283 -17639.21 -17639.21 320.99568 320.99568 44123.057 44123.057 1614.6878 1614.6878 26000 -17478.311 -17478.311 -17638.463 -17638.463 309.82494 309.82494 44122.069 44122.069 1573.5179 1573.5179 Loop time of 127.974 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.548 hours/ns, 7.814 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.72 | 127.72 | 127.72 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056831 | 0.056831 | 0.056831 | 0.0 | 0.04 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.1827 | 0.1827 | 0.1827 | 0.0 | 0.14 Other | | 0.01799 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533996.0 ave 533996 max 533996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533996 Ave neighs/atom = 133.49900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.382775613984, Press = -0.267945425848033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17478.311 -17478.311 -17638.463 -17638.463 309.82494 309.82494 44122.069 44122.069 1573.5179 1573.5179 27000 -17474.524 -17474.524 -17636.676 -17636.676 313.69399 313.69399 44134.495 44134.495 1285.6593 1285.6593 Loop time of 126.551 on 1 procs for 1000 steps with 4000 atoms Performance: 0.683 ns/day, 35.153 hours/ns, 7.902 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.33 | 126.33 | 126.33 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037714 | 0.037714 | 0.037714 | 0.0 | 0.03 Output | 2.57e-05 | 2.57e-05 | 2.57e-05 | 0.0 | 0.00 Modify | 0.16407 | 0.16407 | 0.16407 | 0.0 | 0.13 Other | | 0.01902 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533888.0 ave 533888 max 533888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533888 Ave neighs/atom = 133.47200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.385534510411, Press = -1.47277243852386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17474.524 -17474.524 -17636.676 -17636.676 313.69399 313.69399 44134.495 44134.495 1285.6593 1285.6593 28000 -17472.302 -17472.302 -17637.102 -17637.102 318.81796 318.81796 44159.132 44159.132 277.19127 277.19127 Loop time of 123.313 on 1 procs for 1000 steps with 4000 atoms Performance: 0.701 ns/day, 34.254 hours/ns, 8.109 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.1 | 123.1 | 123.1 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037027 | 0.037027 | 0.037027 | 0.0 | 0.03 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.16018 | 0.16018 | 0.16018 | 0.0 | 0.13 Other | | 0.01809 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533674.0 ave 533674 max 533674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533674 Ave neighs/atom = 133.41850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.390212594596, Press = -2.11993402632788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17472.302 -17472.302 -17637.102 -17637.102 318.81796 318.81796 44159.132 44159.132 277.19127 277.19127 29000 -17477.556 -17477.556 -17638.712 -17638.712 311.76729 311.76729 44167.766 44167.766 -416.41905 -416.41905 Loop time of 122.998 on 1 procs for 1000 steps with 4000 atoms Performance: 0.702 ns/day, 34.166 hours/ns, 8.130 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.74 | 122.74 | 122.74 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037186 | 0.037186 | 0.037186 | 0.0 | 0.03 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.19961 | 0.19961 | 0.19961 | 0.0 | 0.16 Other | | 0.01828 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533672.0 ave 533672 max 533672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533672 Ave neighs/atom = 133.41800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.401835218679, Press = -2.95481382539509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17477.556 -17477.556 -17638.712 -17638.712 311.76729 311.76729 44167.766 44167.766 -416.41905 -416.41905 30000 -17473.029 -17473.029 -17634.976 -17634.976 313.29786 313.29786 44212.762 44212.762 -1868.7887 -1868.7887 Loop time of 123.252 on 1 procs for 1000 steps with 4000 atoms Performance: 0.701 ns/day, 34.237 hours/ns, 8.113 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.02 | 123.02 | 123.02 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037135 | 0.037135 | 0.037135 | 0.0 | 0.03 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.17979 | 0.17979 | 0.17979 | 0.0 | 0.15 Other | | 0.01803 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533580.0 ave 533580 max 533580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533580 Ave neighs/atom = 133.39500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.377960040381, Press = -3.70313518698357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17473.029 -17473.029 -17634.976 -17634.976 313.29786 313.29786 44212.762 44212.762 -1868.7887 -1868.7887 31000 -17475.679 -17475.679 -17637.74 -17637.74 313.51827 313.51827 44214.835 44214.835 -2196.7138 -2196.7138 Loop time of 125.309 on 1 procs for 1000 steps with 4000 atoms Performance: 0.689 ns/day, 34.808 hours/ns, 7.980 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.07 | 125.07 | 125.07 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038269 | 0.038269 | 0.038269 | 0.0 | 0.03 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.18073 | 0.18073 | 0.18073 | 0.0 | 0.14 Other | | 0.018 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533358.0 ave 533358 max 533358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533358 Ave neighs/atom = 133.33950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.400067780012, Press = -1.24704861502366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17475.679 -17475.679 -17637.74 -17637.74 313.51827 313.51827 44214.835 44214.835 -2196.7138 -2196.7138 32000 -17469.043 -17469.043 -17630.684 -17630.684 312.70652 312.70652 44200.24 44200.24 -938.59289 -938.59289 Loop time of 126.995 on 1 procs for 1000 steps with 4000 atoms Performance: 0.680 ns/day, 35.277 hours/ns, 7.874 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.76 | 126.76 | 126.76 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037473 | 0.037473 | 0.037473 | 0.0 | 0.03 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16335 | 0.16335 | 0.16335 | 0.0 | 0.13 Other | | 0.03815 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533424.0 ave 533424 max 533424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533424 Ave neighs/atom = 133.35600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.411162110733, Press = 0.0513181098854826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17469.043 -17469.043 -17630.684 -17630.684 312.70652 312.70652 44200.24 44200.24 -938.59289 -938.59289 33000 -17474.547 -17474.547 -17635.994 -17635.994 312.33093 312.33093 44188.909 44188.909 -939.09167 -939.09167 Loop time of 123.764 on 1 procs for 1000 steps with 4000 atoms Performance: 0.698 ns/day, 34.379 hours/ns, 8.080 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.51 | 123.51 | 123.51 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048108 | 0.048108 | 0.048108 | 0.0 | 0.04 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.1923 | 0.1923 | 0.1923 | 0.0 | 0.16 Other | | 0.01812 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532992.0 ave 532992 max 532992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532992 Ave neighs/atom = 133.24800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.46229670778, Press = 0.510128519450691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17474.547 -17474.547 -17635.994 -17635.994 312.33093 312.33093 44188.909 44188.909 -939.09167 -939.09167 34000 -17470.682 -17470.682 -17635.176 -17635.176 318.22421 318.22421 44190.105 44190.105 -861.0921 -861.0921 Loop time of 124.54 on 1 procs for 1000 steps with 4000 atoms Performance: 0.694 ns/day, 34.594 hours/ns, 8.030 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.32 | 124.32 | 124.32 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037422 | 0.037422 | 0.037422 | 0.0 | 0.03 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.16283 | 0.16283 | 0.16283 | 0.0 | 0.13 Other | | 0.01825 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533548.0 ave 533548 max 533548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533548 Ave neighs/atom = 133.38700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.463043849493, Press = 1.34959521123166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17470.682 -17470.682 -17635.176 -17635.176 318.22421 318.22421 44190.105 44190.105 -861.0921 -861.0921 35000 -17475.701 -17475.701 -17635.881 -17635.881 309.87883 309.87883 44168.47 44168.47 -115.79579 -115.79579 Loop time of 124.424 on 1 procs for 1000 steps with 4000 atoms Performance: 0.694 ns/day, 34.562 hours/ns, 8.037 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.17 | 124.17 | 124.17 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037256 | 0.037256 | 0.037256 | 0.0 | 0.03 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.20069 | 0.20069 | 0.20069 | 0.0 | 0.16 Other | | 0.01817 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533412.0 ave 533412 max 533412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533412 Ave neighs/atom = 133.35300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.536674931832, Press = 3.34806310433246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17475.701 -17475.701 -17635.881 -17635.881 309.87883 309.87883 44168.47 44168.47 -115.79579 -115.79579 36000 -17471.289 -17471.289 -17635.229 -17635.229 317.15164 317.15164 44147.185 44147.185 851.44291 851.44291 Loop time of 124.819 on 1 procs for 1000 steps with 4000 atoms Performance: 0.692 ns/day, 34.672 hours/ns, 8.012 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.6 | 124.6 | 124.6 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036793 | 0.036793 | 0.036793 | 0.0 | 0.03 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16298 | 0.16298 | 0.16298 | 0.0 | 0.13 Other | | 0.01815 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533570.0 ave 533570 max 533570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533570 Ave neighs/atom = 133.39250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.517082394268, Press = 2.04281695876805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17471.289 -17471.289 -17635.229 -17635.229 317.15164 317.15164 44147.185 44147.185 851.44291 851.44291 37000 -17477.071 -17477.071 -17635.552 -17635.552 306.59369 306.59369 44130.065 44130.065 1462.9768 1462.9768 Loop time of 120.277 on 1 procs for 1000 steps with 4000 atoms Performance: 0.718 ns/day, 33.410 hours/ns, 8.314 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.04 | 120.04 | 120.04 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036887 | 0.036887 | 0.036887 | 0.0 | 0.03 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.17962 | 0.17962 | 0.17962 | 0.0 | 0.15 Other | | 0.01844 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533532.0 ave 533532 max 533532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533532 Ave neighs/atom = 133.38300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.460582594943, Press = 0.76072769259817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17477.071 -17477.071 -17635.552 -17635.552 306.59369 306.59369 44130.065 44130.065 1462.9768 1462.9768 38000 -17470.415 -17470.415 -17631.791 -17631.791 312.19238 312.19238 44125.469 44125.469 2096.6805 2096.6805 Loop time of 121.526 on 1 procs for 1000 steps with 4000 atoms Performance: 0.711 ns/day, 33.757 hours/ns, 8.229 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.31 | 121.31 | 121.31 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036995 | 0.036995 | 0.036995 | 0.0 | 0.03 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.16065 | 0.16065 | 0.16065 | 0.0 | 0.13 Other | | 0.01806 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533748.0 ave 533748 max 533748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533748 Ave neighs/atom = 133.43700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.409820593134, Press = 0.161557051915858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17470.415 -17470.415 -17631.791 -17631.791 312.19238 312.19238 44125.469 44125.469 2096.6805 2096.6805 39000 -17477.004 -17477.004 -17635.967 -17635.967 307.52476 307.52476 44124.391 44124.391 1735.2412 1735.2412 Loop time of 120.294 on 1 procs for 1000 steps with 4000 atoms Performance: 0.718 ns/day, 33.415 hours/ns, 8.313 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.04 | 120.04 | 120.04 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056324 | 0.056324 | 0.056324 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.17975 | 0.17975 | 0.17975 | 0.0 | 0.15 Other | | 0.01795 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533726.0 ave 533726 max 533726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533726 Ave neighs/atom = 133.43150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.40233006101, Press = -0.628653892797403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17477.004 -17477.004 -17635.967 -17635.967 307.52476 307.52476 44124.391 44124.391 1735.2412 1735.2412 40000 -17474.34 -17474.34 -17636.654 -17636.654 314.00675 314.00675 44139.755 44139.755 966.57075 966.57075 Loop time of 119.935 on 1 procs for 1000 steps with 4000 atoms Performance: 0.720 ns/day, 33.315 hours/ns, 8.338 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.71 | 119.71 | 119.71 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042326 | 0.042326 | 0.042326 | 0.0 | 0.04 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.16084 | 0.16084 | 0.16084 | 0.0 | 0.13 Other | | 0.01809 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533824.0 ave 533824 max 533824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533824 Ave neighs/atom = 133.45600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.399944874239, Press = -1.08327564576511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17474.34 -17474.34 -17636.654 -17636.654 314.00675 314.00675 44139.755 44139.755 966.57075 966.57075 41000 -17473.944 -17473.944 -17633.183 -17633.183 308.05888 308.05888 44154.002 44154.002 712.76155 712.76155 Loop time of 121.727 on 1 procs for 1000 steps with 4000 atoms Performance: 0.710 ns/day, 33.813 hours/ns, 8.215 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.51 | 121.51 | 121.51 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03658 | 0.03658 | 0.03658 | 0.0 | 0.03 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.15992 | 0.15992 | 0.15992 | 0.0 | 0.13 Other | | 0.018 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533600.0 ave 533600 max 533600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533600 Ave neighs/atom = 133.40000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.394626032699, Press = -1.97641491592952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17473.944 -17473.944 -17633.183 -17633.183 308.05888 308.05888 44154.002 44154.002 712.76155 712.76155 42000 -17479.016 -17479.016 -17639.403 -17639.403 310.28081 310.28081 44186.985 44186.985 -1198.4494 -1198.4494 Loop time of 121.728 on 1 procs for 1000 steps with 4000 atoms Performance: 0.710 ns/day, 33.813 hours/ns, 8.215 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.44 | 121.44 | 121.44 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05628 | 0.05628 | 0.05628 | 0.0 | 0.05 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.21897 | 0.21897 | 0.21897 | 0.0 | 0.18 Other | | 0.01782 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533610.0 ave 533610 max 533610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533610 Ave neighs/atom = 133.40250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.329928340944, Press = -1.95276589272845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17479.016 -17479.016 -17639.403 -17639.403 310.28081 310.28081 44186.985 44186.985 -1198.4494 -1198.4494 43000 -17470.976 -17470.976 -17634.275 -17634.275 315.91137 315.91137 44195.511 44195.511 -1005.3033 -1005.3033 Loop time of 122.612 on 1 procs for 1000 steps with 4000 atoms Performance: 0.705 ns/day, 34.059 hours/ns, 8.156 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.35 | 122.35 | 122.35 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037261 | 0.037261 | 0.037261 | 0.0 | 0.03 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.20403 | 0.20403 | 0.20403 | 0.0 | 0.17 Other | | 0.0182 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533740.0 ave 533740 max 533740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533740 Ave neighs/atom = 133.43500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.324109762782, Press = -0.464691497051929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17470.976 -17470.976 -17634.275 -17634.275 315.91137 315.91137 44195.511 44195.511 -1005.3033 -1005.3033 44000 -17472.248 -17472.248 -17632.679 -17632.679 310.36551 310.36551 44194.192 44194.192 -893.09396 -893.09396 Loop time of 121.197 on 1 procs for 1000 steps with 4000 atoms Performance: 0.713 ns/day, 33.666 hours/ns, 8.251 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.94 | 120.94 | 120.94 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037327 | 0.037327 | 0.037327 | 0.0 | 0.03 Output | 5.15e-05 | 5.15e-05 | 5.15e-05 | 0.0 | 0.00 Modify | 0.20191 | 0.20191 | 0.20191 | 0.0 | 0.17 Other | | 0.01795 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533534.0 ave 533534 max 533534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533534 Ave neighs/atom = 133.38350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 44166.5880218398 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0