# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.427487522363663*${_u_distance} variable latticeconst_converted equal 4.427487522363663*1 lattice bcc ${latticeconst_converted} lattice bcc 4.42748752236366 Lattice spacing in x,y,z = 4.42749 4.42749 4.42749 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (44.2749 44.2749 44.2749) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000657082 secs variable mass_converted equal 22.98977*${_u_mass} variable mass_converted equal 22.98977*1 kim_interactions Na #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Na__MO_707981543254_004 pair_coeff * * Na #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 22.98977 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 86790.4695107517 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 86790.4695107517/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 86790.4695107517/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 86790.4695107517/(1*1*${_u_distance}) variable V0_metal equal 86790.4695107517/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 86790.4695107517*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 86790.4695107517 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 16.313 ghost atom cutoff = 16.313 binsize = 8.1565, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 16.313 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.659 | 6.659 | 6.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -1925.1394 -1925.1394 -2000.8867 -2000.8867 293.15 293.15 86790.47 86790.47 932.21105 932.21105 1000 -1838.9172 -1838.9172 -1918.2434 -1918.2434 307.00065 307.00065 90335.858 90335.858 139.24514 139.24514 Loop time of 35.0949 on 1 procs for 1000 steps with 2000 atoms Performance: 2.462 ns/day, 9.749 hours/ns, 28.494 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.401 | 34.401 | 34.401 | 0.0 | 98.02 Neigh | 0.43632 | 0.43632 | 0.43632 | 0.0 | 1.24 Comm | 0.075391 | 0.075391 | 0.075391 | 0.0 | 0.21 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.151 | 0.151 | 0.151 | 0.0 | 0.43 Other | | 0.03076 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8660 ave 8660 max 8660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789720 ave 789720 max 789720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789720 Ave neighs/atom = 394.86 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1838.9172 -1838.9172 -1918.2434 -1918.2434 307.00065 307.00065 90335.858 90335.858 139.24514 139.24514 2000 -1844.4185 -1844.4185 -1921.1924 -1921.1924 297.12271 297.12271 90203.688 90203.688 129.80192 129.80192 Loop time of 33.9469 on 1 procs for 1000 steps with 2000 atoms Performance: 2.545 ns/day, 9.430 hours/ns, 29.458 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.171 | 33.171 | 33.171 | 0.0 | 97.71 Neigh | 0.49671 | 0.49671 | 0.49671 | 0.0 | 1.46 Comm | 0.080447 | 0.080447 | 0.080447 | 0.0 | 0.24 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.16813 | 0.16813 | 0.16813 | 0.0 | 0.50 Other | | 0.03077 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8721 ave 8721 max 8721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792750 ave 792750 max 792750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792750 Ave neighs/atom = 396.375 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -1844.4185 -1844.4185 -1921.1924 -1921.1924 297.12271 297.12271 90203.688 90203.688 129.80192 129.80192 3000 -1842.6937 -1842.6937 -1919.0424 -1919.0424 295.47726 295.47726 90486.584 90486.584 6.7301994 6.7301994 Loop time of 34.3837 on 1 procs for 1000 steps with 2000 atoms Performance: 2.513 ns/day, 9.551 hours/ns, 29.084 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.61 | 33.61 | 33.61 | 0.0 | 97.75 Neigh | 0.52312 | 0.52312 | 0.52312 | 0.0 | 1.52 Comm | 0.10098 | 0.10098 | 0.10098 | 0.0 | 0.29 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.13221 | 0.13221 | 0.13221 | 0.0 | 0.38 Other | | 0.01749 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8684 ave 8684 max 8684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789608 ave 789608 max 789608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789608 Ave neighs/atom = 394.804 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -1842.6937 -1842.6937 -1919.0424 -1919.0424 295.47726 295.47726 90486.584 90486.584 6.7301994 6.7301994 4000 -1846.1145 -1846.1145 -1921.8619 -1921.8619 293.15002 293.15002 90465.134 90465.134 -36.097646 -36.097646 Loop time of 42.1993 on 1 procs for 1000 steps with 2000 atoms Performance: 2.047 ns/day, 11.722 hours/ns, 23.697 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.328 | 41.328 | 41.328 | 0.0 | 97.93 Neigh | 0.56903 | 0.56903 | 0.56903 | 0.0 | 1.35 Comm | 0.086918 | 0.086918 | 0.086918 | 0.0 | 0.21 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.1978 | 0.1978 | 0.1978 | 0.0 | 0.47 Other | | 0.01788 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8705 ave 8705 max 8705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789764 ave 789764 max 789764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789764 Ave neighs/atom = 394.882 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -1846.1145 -1846.1145 -1921.8619 -1921.8619 293.15002 293.15002 90465.134 90465.134 -36.097646 -36.097646 5000 -1844.6587 -1844.6587 -1918.0718 -1918.0718 284.11606 284.11606 90585.201 90585.201 -73.825742 -73.825742 Loop time of 36.7943 on 1 procs for 1000 steps with 2000 atoms Performance: 2.348 ns/day, 10.221 hours/ns, 27.178 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.857 | 35.857 | 35.857 | 0.0 | 97.45 Neigh | 0.60015 | 0.60015 | 0.60015 | 0.0 | 1.63 Comm | 0.11543 | 0.11543 | 0.11543 | 0.0 | 0.31 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.1855 | 0.1855 | 0.1855 | 0.0 | 0.50 Other | | 0.03589 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8687 ave 8687 max 8687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788346 ave 788346 max 788346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788346 Ave neighs/atom = 394.173 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 288.10844348347, Press = 13.0928080304034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -1844.6587 -1844.6587 -1918.0718 -1918.0718 284.11606 284.11606 90585.201 90585.201 -73.825742 -73.825742 6000 -1844.0339 -1844.0339 -1919.4055 -1919.4055 291.69569 291.69569 90715.729 90715.729 -138.28691 -138.28691 Loop time of 36.3544 on 1 procs for 1000 steps with 2000 atoms Performance: 2.377 ns/day, 10.098 hours/ns, 27.507 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.581 | 35.581 | 35.581 | 0.0 | 97.87 Neigh | 0.47974 | 0.47974 | 0.47974 | 0.0 | 1.32 Comm | 0.094429 | 0.094429 | 0.094429 | 0.0 | 0.26 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.18031 | 0.18031 | 0.18031 | 0.0 | 0.50 Other | | 0.01845 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8680 ave 8680 max 8680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788442 ave 788442 max 788442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788442 Ave neighs/atom = 394.221 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.28962932422, Press = -2.83944841561936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -1844.0339 -1844.0339 -1919.4055 -1919.4055 291.69569 291.69569 90715.729 90715.729 -138.28691 -138.28691 7000 -1844.4968 -1844.4968 -1920.793 -1920.793 295.27414 295.27414 90958.835 90958.835 -274.09583 -274.09583 Loop time of 38.8212 on 1 procs for 1000 steps with 2000 atoms Performance: 2.226 ns/day, 10.784 hours/ns, 25.759 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.987 | 37.987 | 37.987 | 0.0 | 97.85 Neigh | 0.53947 | 0.53947 | 0.53947 | 0.0 | 1.39 Comm | 0.092896 | 0.092896 | 0.092896 | 0.0 | 0.24 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.15808 | 0.15808 | 0.15808 | 0.0 | 0.41 Other | | 0.04349 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8697 ave 8697 max 8697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 784654 ave 784654 max 784654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784654 Ave neighs/atom = 392.327 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.418393708494, Press = -7.28666034773943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -1844.4968 -1844.4968 -1920.793 -1920.793 295.27414 295.27414 90958.835 90958.835 -274.09583 -274.09583 8000 -1846.5874 -1846.5874 -1921.8437 -1921.8437 291.2497 291.2497 90773.59 90773.59 -200.66503 -200.66503 Loop time of 34.2118 on 1 procs for 1000 steps with 2000 atoms Performance: 2.525 ns/day, 9.503 hours/ns, 29.230 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.384 | 33.384 | 33.384 | 0.0 | 97.58 Neigh | 0.53437 | 0.53437 | 0.53437 | 0.0 | 1.56 Comm | 0.10223 | 0.10223 | 0.10223 | 0.0 | 0.30 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.16048 | 0.16048 | 0.16048 | 0.0 | 0.47 Other | | 0.0308 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8689 ave 8689 max 8689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 785546 ave 785546 max 785546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785546 Ave neighs/atom = 392.773 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.081000060877, Press = -4.15950243292293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -1846.5874 -1846.5874 -1921.8437 -1921.8437 291.2497 291.2497 90773.59 90773.59 -200.66503 -200.66503 9000 -1844.9558 -1844.9558 -1921.1496 -1921.1496 294.87799 294.87799 90521.948 90521.948 -39.807036 -39.807036 Loop time of 34.9417 on 1 procs for 1000 steps with 2000 atoms Performance: 2.473 ns/day, 9.706 hours/ns, 28.619 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.148 | 34.148 | 34.148 | 0.0 | 97.73 Neigh | 0.50612 | 0.50612 | 0.50612 | 0.0 | 1.45 Comm | 0.088774 | 0.088774 | 0.088774 | 0.0 | 0.25 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.16811 | 0.16811 | 0.16811 | 0.0 | 0.48 Other | | 0.03065 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8718 ave 8718 max 8718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788274 ave 788274 max 788274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788274 Ave neighs/atom = 394.137 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.181680419868, Press = -4.50581502091931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -1844.9558 -1844.9558 -1921.1496 -1921.1496 294.87799 294.87799 90521.948 90521.948 -39.807036 -39.807036 10000 -1843.6597 -1843.6597 -1920.862 -1920.862 298.78094 298.78094 90378.347 90378.347 40.391593 40.391593 Loop time of 35.5394 on 1 procs for 1000 steps with 2000 atoms Performance: 2.431 ns/day, 9.872 hours/ns, 28.138 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.836 | 34.836 | 34.836 | 0.0 | 98.02 Neigh | 0.44107 | 0.44107 | 0.44107 | 0.0 | 1.24 Comm | 0.10257 | 0.10257 | 0.10257 | 0.0 | 0.29 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.14173 | 0.14173 | 0.14173 | 0.0 | 0.40 Other | | 0.01792 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8706 ave 8706 max 8706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789522 ave 789522 max 789522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789522 Ave neighs/atom = 394.761 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.431367633926, Press = -1.9083361628644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -1843.6597 -1843.6597 -1920.862 -1920.862 298.78094 298.78094 90378.347 90378.347 40.391593 40.391593 11000 -1841.9462 -1841.9462 -1917.5808 -1917.5808 292.71374 292.71374 90606.284 90606.284 -54.585842 -54.585842 Loop time of 33.9917 on 1 procs for 1000 steps with 2000 atoms Performance: 2.542 ns/day, 9.442 hours/ns, 29.419 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.175 | 33.175 | 33.175 | 0.0 | 97.60 Neigh | 0.51295 | 0.51295 | 0.51295 | 0.0 | 1.51 Comm | 0.12719 | 0.12719 | 0.12719 | 0.0 | 0.37 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.15899 | 0.15899 | 0.15899 | 0.0 | 0.47 Other | | 0.01764 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8686 ave 8686 max 8686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787324 ave 787324 max 787324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787324 Ave neighs/atom = 393.662 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.691301489195, Press = -1.92316568560318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -1841.9462 -1841.9462 -1917.5808 -1917.5808 292.71374 292.71374 90606.284 90606.284 -54.585842 -54.585842 12000 -1843.4976 -1843.4976 -1918.522 -1918.522 290.35209 290.35209 90550.571 90550.571 -30.400459 -30.400459 Loop time of 41.4562 on 1 procs for 1000 steps with 2000 atoms Performance: 2.084 ns/day, 11.516 hours/ns, 24.122 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.617 | 40.617 | 40.617 | 0.0 | 97.98 Neigh | 0.53609 | 0.53609 | 0.53609 | 0.0 | 1.29 Comm | 0.1426 | 0.1426 | 0.1426 | 0.0 | 0.34 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.14304 | 0.14304 | 0.14304 | 0.0 | 0.35 Other | | 0.01743 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8697 ave 8697 max 8697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 786544 ave 786544 max 786544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786544 Ave neighs/atom = 393.272 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.997653506849, Press = -2.54094108883378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -1843.4976 -1843.4976 -1918.522 -1918.522 290.35209 290.35209 90550.571 90550.571 -30.400459 -30.400459 13000 -1844.8251 -1844.8251 -1919.8936 -1919.8936 290.52306 290.52306 90635.235 90635.235 -111.01404 -111.01404 Loop time of 34.4849 on 1 procs for 1000 steps with 2000 atoms Performance: 2.505 ns/day, 9.579 hours/ns, 28.998 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.687 | 33.687 | 33.687 | 0.0 | 97.69 Neigh | 0.5614 | 0.5614 | 0.5614 | 0.0 | 1.63 Comm | 0.078321 | 0.078321 | 0.078321 | 0.0 | 0.23 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.12666 | 0.12666 | 0.12666 | 0.0 | 0.37 Other | | 0.03155 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8674 ave 8674 max 8674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 785516 ave 785516 max 785516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785516 Ave neighs/atom = 392.758 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.082655534275, Press = -4.38062549203838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -1844.8251 -1844.8251 -1919.8936 -1919.8936 290.52306 290.52306 90635.235 90635.235 -111.01404 -111.01404 14000 -1844.7834 -1844.7834 -1920.7425 -1920.7425 293.96949 293.96949 90514.345 90514.345 -44.522015 -44.522015 Loop time of 37.3626 on 1 procs for 1000 steps with 2000 atoms Performance: 2.312 ns/day, 10.378 hours/ns, 26.765 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.423 | 36.423 | 36.423 | 0.0 | 97.49 Neigh | 0.64073 | 0.64073 | 0.64073 | 0.0 | 1.71 Comm | 0.12152 | 0.12152 | 0.12152 | 0.0 | 0.33 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.15912 | 0.15912 | 0.15912 | 0.0 | 0.43 Other | | 0.01793 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8682 ave 8682 max 8682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 781844 ave 781844 max 781844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781844 Ave neighs/atom = 390.922 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.063024188016, Press = -4.56392920543538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -1844.7834 -1844.7834 -1920.7425 -1920.7425 293.96949 293.96949 90514.345 90514.345 -44.522015 -44.522015 15000 -1840.9719 -1840.9719 -1915.3033 -1915.3033 287.67018 287.67018 90553.959 90553.959 6.0853245 6.0853245 Loop time of 39.2715 on 1 procs for 1000 steps with 2000 atoms Performance: 2.200 ns/day, 10.909 hours/ns, 25.464 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.261 | 38.261 | 38.261 | 0.0 | 97.43 Neigh | 0.67354 | 0.67354 | 0.67354 | 0.0 | 1.72 Comm | 0.11501 | 0.11501 | 0.11501 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20424 | 0.20424 | 0.20424 | 0.0 | 0.52 Other | | 0.01797 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8687 ave 8687 max 8687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787852 ave 787852 max 787852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787852 Ave neighs/atom = 393.926 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.040619374254, Press = -1.14480705862247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -1840.9719 -1840.9719 -1915.3033 -1915.3033 287.67018 287.67018 90553.959 90553.959 6.0853245 6.0853245 16000 -1846.1275 -1846.1275 -1921.7386 -1921.7386 292.623 292.623 90141.829 90141.829 138.81828 138.81828 Loop time of 35.4517 on 1 procs for 1000 steps with 2000 atoms Performance: 2.437 ns/day, 9.848 hours/ns, 28.207 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.551 | 34.551 | 34.551 | 0.0 | 97.46 Neigh | 0.62953 | 0.62953 | 0.62953 | 0.0 | 1.78 Comm | 0.090747 | 0.090747 | 0.090747 | 0.0 | 0.26 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.14922 | 0.14922 | 0.14922 | 0.0 | 0.42 Other | | 0.03098 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8709 ave 8709 max 8709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 792552 ave 792552 max 792552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792552 Ave neighs/atom = 396.276 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.16033382568, Press = -1.11165583727299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -1846.1275 -1846.1275 -1921.7386 -1921.7386 292.623 292.623 90141.829 90141.829 138.81828 138.81828 17000 -1845.0229 -1845.0229 -1920.4056 -1920.4056 291.73861 291.73861 90242.906 90242.906 113.67619 113.67619 Loop time of 38.2359 on 1 procs for 1000 steps with 2000 atoms Performance: 2.260 ns/day, 10.621 hours/ns, 26.153 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.331 | 37.331 | 37.331 | 0.0 | 97.63 Neigh | 0.57708 | 0.57708 | 0.57708 | 0.0 | 1.51 Comm | 0.10748 | 0.10748 | 0.10748 | 0.0 | 0.28 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.20239 | 0.20239 | 0.20239 | 0.0 | 0.53 Other | | 0.01837 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8713 ave 8713 max 8713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790626 ave 790626 max 790626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790626 Ave neighs/atom = 395.313 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.117249289052, Press = -1.58298427686469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -1845.0229 -1845.0229 -1920.4056 -1920.4056 291.73861 291.73861 90242.906 90242.906 113.67619 113.67619 18000 -1843.1725 -1843.1725 -1920.1075 -1920.1075 297.74628 297.74628 90130.429 90130.429 191.23476 191.23476 Loop time of 33.0256 on 1 procs for 1000 steps with 2000 atoms Performance: 2.616 ns/day, 9.174 hours/ns, 30.280 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.371 | 32.371 | 32.371 | 0.0 | 98.02 Neigh | 0.37788 | 0.37788 | 0.37788 | 0.0 | 1.14 Comm | 0.11641 | 0.11641 | 0.11641 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14314 | 0.14314 | 0.14314 | 0.0 | 0.43 Other | | 0.01738 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8707 ave 8707 max 8707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791940 ave 791940 max 791940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791940 Ave neighs/atom = 395.97 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.981231645152, Press = -0.237024370099441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -1843.1725 -1843.1725 -1920.1075 -1920.1075 297.74628 297.74628 90130.429 90130.429 191.23476 191.23476 19000 -1846.0781 -1846.0781 -1922.0841 -1922.0841 294.15104 294.15104 89725.313 89725.313 369.90692 369.90692 Loop time of 35.5966 on 1 procs for 1000 steps with 2000 atoms Performance: 2.427 ns/day, 9.888 hours/ns, 28.093 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.815 | 34.815 | 34.815 | 0.0 | 97.80 Neigh | 0.49018 | 0.49018 | 0.49018 | 0.0 | 1.38 Comm | 0.11413 | 0.11413 | 0.11413 | 0.0 | 0.32 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.15992 | 0.15992 | 0.15992 | 0.0 | 0.45 Other | | 0.01753 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8713 ave 8713 max 8713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 798494 ave 798494 max 798494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798494 Ave neighs/atom = 399.247 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.846674353715, Press = 1.05093402851439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -1846.0781 -1846.0781 -1922.0841 -1922.0841 294.15104 294.15104 89725.313 89725.313 369.90692 369.90692 20000 -1843.32 -1843.32 -1919.9502 -1919.9502 296.56673 296.56673 90304.09 90304.09 106.09551 106.09551 Loop time of 36.8977 on 1 procs for 1000 steps with 2000 atoms Performance: 2.342 ns/day, 10.249 hours/ns, 27.102 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.989 | 35.989 | 35.989 | 0.0 | 97.54 Neigh | 0.55664 | 0.55664 | 0.55664 | 0.0 | 1.51 Comm | 0.11193 | 0.11193 | 0.11193 | 0.0 | 0.30 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.20654 | 0.20654 | 0.20654 | 0.0 | 0.56 Other | | 0.03371 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8681 ave 8681 max 8681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 790516 ave 790516 max 790516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790516 Ave neighs/atom = 395.258 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.888002604798, Press = 0.0821892520451697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -1843.32 -1843.32 -1919.9502 -1919.9502 296.56673 296.56673 90304.09 90304.09 106.09551 106.09551 21000 -1843.0706 -1843.0706 -1919.8512 -1919.8512 297.14895 297.14895 90458.165 90458.165 14.226148 14.226148 Loop time of 34.4895 on 1 procs for 1000 steps with 2000 atoms Performance: 2.505 ns/day, 9.580 hours/ns, 28.994 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.715 | 33.715 | 33.715 | 0.0 | 97.75 Neigh | 0.44722 | 0.44722 | 0.44722 | 0.0 | 1.30 Comm | 0.12193 | 0.12193 | 0.12193 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1877 | 0.1877 | 0.1877 | 0.0 | 0.54 Other | | 0.01768 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8698 ave 8698 max 8698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791178 ave 791178 max 791178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791178 Ave neighs/atom = 395.589 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.956599476988, Press = 0.475960229770167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -1843.0706 -1843.0706 -1919.8512 -1919.8512 297.14895 297.14895 90458.165 90458.165 14.226148 14.226148 22000 -1840.0323 -1840.0323 -1917.4733 -1917.4733 299.70451 299.70451 90686.033 90686.033 -63.282312 -63.282312 Loop time of 36.0168 on 1 procs for 1000 steps with 2000 atoms Performance: 2.399 ns/day, 10.005 hours/ns, 27.765 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.059 | 35.059 | 35.059 | 0.0 | 97.34 Neigh | 0.7 | 0.7 | 0.7 | 0.0 | 1.94 Comm | 0.07662 | 0.07662 | 0.07662 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16296 | 0.16296 | 0.16296 | 0.0 | 0.45 Other | | 0.0179 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8688 ave 8688 max 8688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787916 ave 787916 max 787916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787916 Ave neighs/atom = 393.958 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.181424540631, Press = 0.254176647066178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -1840.0323 -1840.0323 -1917.4733 -1917.4733 299.70451 299.70451 90686.033 90686.033 -63.282312 -63.282312 23000 -1845.1769 -1845.1769 -1919.5049 -1919.5049 287.65681 287.65681 90514.866 90514.866 -42.532329 -42.532329 Loop time of 36.3114 on 1 procs for 1000 steps with 2000 atoms Performance: 2.379 ns/day, 10.086 hours/ns, 27.540 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.507 | 35.507 | 35.507 | 0.0 | 97.78 Neigh | 0.54895 | 0.54895 | 0.54895 | 0.0 | 1.51 Comm | 0.076389 | 0.076389 | 0.076389 | 0.0 | 0.21 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.16132 | 0.16132 | 0.16132 | 0.0 | 0.44 Other | | 0.0178 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8670 ave 8670 max 8670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 791244 ave 791244 max 791244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791244 Ave neighs/atom = 395.622 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.240803117175, Press = 0.853700439949164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -1845.1769 -1845.1769 -1919.5049 -1919.5049 287.65681 287.65681 90514.866 90514.866 -42.532329 -42.532329 24000 -1844.7782 -1844.7782 -1919.0861 -1919.0861 287.57933 287.57933 90965.23 90965.23 -280.25933 -280.25933 Loop time of 36.7813 on 1 procs for 1000 steps with 2000 atoms Performance: 2.349 ns/day, 10.217 hours/ns, 27.188 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.957 | 35.957 | 35.957 | 0.0 | 97.76 Neigh | 0.5262 | 0.5262 | 0.5262 | 0.0 | 1.43 Comm | 0.10292 | 0.10292 | 0.10292 | 0.0 | 0.28 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.17705 | 0.17705 | 0.17705 | 0.0 | 0.48 Other | | 0.01793 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8703 ave 8703 max 8703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788948 ave 788948 max 788948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788948 Ave neighs/atom = 394.474 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.296243611409, Press = 0.720930103725618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -1844.7782 -1844.7782 -1919.0861 -1919.0861 287.57933 287.57933 90965.23 90965.23 -280.25933 -280.25933 25000 -1845.7659 -1845.7659 -1920.1315 -1920.1315 287.80262 287.80262 90937.808 90937.808 -272.79145 -272.79145 Loop time of 35.0404 on 1 procs for 1000 steps with 2000 atoms Performance: 2.466 ns/day, 9.733 hours/ns, 28.538 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.112 | 34.112 | 34.112 | 0.0 | 97.35 Neigh | 0.63399 | 0.63399 | 0.63399 | 0.0 | 1.81 Comm | 0.10223 | 0.10223 | 0.10223 | 0.0 | 0.29 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.17445 | 0.17445 | 0.17445 | 0.0 | 0.50 Other | | 0.01769 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8686 ave 8686 max 8686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 785292 ave 785292 max 785292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785292 Ave neighs/atom = 392.646 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.23988153502, Press = 0.651301007809802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -1845.7659 -1845.7659 -1920.1315 -1920.1315 287.80262 287.80262 90937.808 90937.808 -272.79145 -272.79145 26000 -1842.3888 -1842.3888 -1918.5245 -1918.5245 294.65316 294.65316 90938.008 90938.008 -234.73264 -234.73264 Loop time of 33.7175 on 1 procs for 1000 steps with 2000 atoms Performance: 2.562 ns/day, 9.366 hours/ns, 29.658 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.925 | 32.925 | 32.925 | 0.0 | 97.65 Neigh | 0.54349 | 0.54349 | 0.54349 | 0.0 | 1.61 Comm | 0.076039 | 0.076039 | 0.076039 | 0.0 | 0.23 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15536 | 0.15536 | 0.15536 | 0.0 | 0.46 Other | | 0.01759 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8670 ave 8670 max 8670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 784334 ave 784334 max 784334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784334 Ave neighs/atom = 392.167 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 90470.5538110015 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0