# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.863657310605049*${_u_distance} variable latticeconst_converted equal 2.863657310605049*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86365731060505 Lattice spacing in x,y,z = 2.8636573 2.8636573 2.8636573 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636573 28.636573 28.636573) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_000 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23483.5168277961 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.5168277961/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.5168277961/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.5168277961/(1*1*${_u_distance}) variable V0_metal equal 23483.5168277961/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23483.5168277961*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23483.5168277961 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8499.0849 -8499.0849 -8580 -8580 313.15 313.15 23483.517 23483.517 3680.3383 3680.3383 1000 -8414.062 -8414.062 -8492.0255 -8492.0255 301.72682 301.72682 23708.302 23708.302 2542.4029 2542.4029 Loop time of 34.4087 on 1 procs for 1000 steps with 2000 atoms Performance: 2.511 ns/day, 9.558 hours/ns, 29.062 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.286 | 34.286 | 34.286 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026494 | 0.026494 | 0.026494 | 0.0 | 0.08 Output | 4.92e-05 | 4.92e-05 | 4.92e-05 | 0.0 | 0.00 Modify | 0.085298 | 0.085298 | 0.085298 | 0.0 | 0.25 Other | | 0.01123 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8414.062 -8414.062 -8492.0255 -8492.0255 301.72682 301.72682 23708.302 23708.302 2542.4029 2542.4029 2000 -8414.7194 -8414.7194 -8495.0452 -8495.0452 310.86924 310.86924 23746.308 23746.308 -482.38476 -482.38476 Loop time of 36.2432 on 1 procs for 1000 steps with 2000 atoms Performance: 2.384 ns/day, 10.068 hours/ns, 27.591 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.08 | 36.08 | 36.08 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026598 | 0.026598 | 0.026598 | 0.0 | 0.07 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.12582 | 0.12582 | 0.12582 | 0.0 | 0.35 Other | | 0.01124 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128076.0 ave 128076 max 128076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128076 Ave neighs/atom = 64.038000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8414.7194 -8414.7194 -8495.0452 -8495.0452 310.86924 310.86924 23746.308 23746.308 -482.38476 -482.38476 3000 -8416.0069 -8416.0069 -8490.7018 -8490.7018 289.07702 289.07702 23753.35 23753.35 -578.65126 -578.65126 Loop time of 35.5015 on 1 procs for 1000 steps with 2000 atoms Performance: 2.434 ns/day, 9.862 hours/ns, 28.168 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.374 | 35.374 | 35.374 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026675 | 0.026675 | 0.026675 | 0.0 | 0.08 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.089936 | 0.089936 | 0.089936 | 0.0 | 0.25 Other | | 0.01105 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128102.0 ave 128102 max 128102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128102 Ave neighs/atom = 64.051000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8416.0069 -8416.0069 -8490.7018 -8490.7018 289.07702 289.07702 23753.35 23753.35 -578.65126 -578.65126 4000 -8413.6593 -8413.6593 -8496.6671 -8496.6671 321.249 321.249 23743.726 23743.726 -533.69721 -533.69721 Loop time of 34.4539 on 1 procs for 1000 steps with 2000 atoms Performance: 2.508 ns/day, 9.571 hours/ns, 29.024 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.248 | 34.248 | 34.248 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046413 | 0.046413 | 0.046413 | 0.0 | 0.13 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.12805 | 0.12805 | 0.12805 | 0.0 | 0.37 Other | | 0.03131 | | | 0.09 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128048.0 ave 128048 max 128048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128048 Ave neighs/atom = 64.024000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8413.6593 -8413.6593 -8496.6671 -8496.6671 321.249 321.249 23743.726 23743.726 -533.69721 -533.69721 5000 -8415.9571 -8415.9571 -8498.1066 -8498.1066 317.92724 317.92724 23721.375 23721.375 911.04446 911.04446 Loop time of 35.1327 on 1 procs for 1000 steps with 2000 atoms Performance: 2.459 ns/day, 9.759 hours/ns, 28.464 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.009 | 35.009 | 35.009 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026712 | 0.026712 | 0.026712 | 0.0 | 0.08 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.085855 | 0.085855 | 0.085855 | 0.0 | 0.24 Other | | 0.01138 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128024.0 ave 128024 max 128024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128024 Ave neighs/atom = 64.012000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.069165072103, Press = 1174.45647265684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8415.9571 -8415.9571 -8498.1066 -8498.1066 317.92724 317.92724 23721.375 23721.375 911.04446 911.04446 6000 -8413.7763 -8413.7763 -8498.326 -8498.326 327.21613 327.21613 23685.076 23685.076 3615.8594 3615.8594 Loop time of 37.1694 on 1 procs for 1000 steps with 2000 atoms Performance: 2.324 ns/day, 10.325 hours/ns, 26.904 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.002 | 37.002 | 37.002 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026301 | 0.026301 | 0.026301 | 0.0 | 0.07 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.11018 | 0.11018 | 0.11018 | 0.0 | 0.30 Other | | 0.03125 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128046.0 ave 128046 max 128046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128046 Ave neighs/atom = 64.023000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.95959506982, Press = 91.807238837144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8413.7763 -8413.7763 -8498.326 -8498.326 327.21613 327.21613 23685.076 23685.076 3615.8594 3615.8594 7000 -8418.4177 -8418.4177 -8499.41 -8499.41 313.44883 313.44883 23710.651 23710.651 1369.6543 1369.6543 Loop time of 36.5102 on 1 procs for 1000 steps with 2000 atoms Performance: 2.366 ns/day, 10.142 hours/ns, 27.390 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.297 | 36.297 | 36.297 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052865 | 0.052865 | 0.052865 | 0.0 | 0.14 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.1495 | 0.1495 | 0.1495 | 0.0 | 0.41 Other | | 0.01124 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128086.0 ave 128086 max 128086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128086 Ave neighs/atom = 64.043000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.671257123037, Press = 15.1596222865228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8418.4177 -8418.4177 -8499.41 -8499.41 313.44883 313.44883 23710.651 23710.651 1369.6543 1369.6543 8000 -8414.3589 -8414.3589 -8495.3885 -8495.3885 313.59303 313.59303 23736.073 23736.073 185.3391 185.3391 Loop time of 35.1109 on 1 procs for 1000 steps with 2000 atoms Performance: 2.461 ns/day, 9.753 hours/ns, 28.481 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.942 | 34.942 | 34.942 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026821 | 0.026821 | 0.026821 | 0.0 | 0.08 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.1313 | 0.1313 | 0.1313 | 0.0 | 0.37 Other | | 0.0112 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128034.0 ave 128034 max 128034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128034 Ave neighs/atom = 64.017000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.319776023785, Press = 9.41198436080387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8414.3589 -8414.3589 -8495.3885 -8495.3885 313.59303 313.59303 23736.073 23736.073 185.3391 185.3391 9000 -8416.352 -8416.352 -8494.43 -8494.43 302.16987 302.16987 23743.61 23743.61 -280.05821 -280.05821 Loop time of 34.094 on 1 procs for 1000 steps with 2000 atoms Performance: 2.534 ns/day, 9.471 hours/ns, 29.331 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.946 | 33.946 | 33.946 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027388 | 0.027388 | 0.027388 | 0.0 | 0.08 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.10945 | 0.10945 | 0.10945 | 0.0 | 0.32 Other | | 0.01115 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128036.0 ave 128036 max 128036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128036 Ave neighs/atom = 64.018000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.618545780055, Press = 8.26579509119963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8416.352 -8416.352 -8494.43 -8494.43 302.16987 302.16987 23743.61 23743.61 -280.05821 -280.05821 10000 -8412.7379 -8412.7379 -8494.8522 -8494.8522 317.7907 317.7907 23757.258 23757.258 -1184.3877 -1184.3877 Loop time of 37.4857 on 1 procs for 1000 steps with 2000 atoms Performance: 2.305 ns/day, 10.413 hours/ns, 26.677 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.347 | 37.347 | 37.347 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02672 | 0.02672 | 0.02672 | 0.0 | 0.07 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.10083 | 0.10083 | 0.10083 | 0.0 | 0.27 Other | | 0.01124 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128058.0 ave 128058 max 128058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128058 Ave neighs/atom = 64.029000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.362882520275, Press = 7.88017508535146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8412.7379 -8412.7379 -8494.8522 -8494.8522 317.7907 317.7907 23757.258 23757.258 -1184.3877 -1184.3877 11000 -8414.8368 -8414.8368 -8496.1028 -8496.1028 314.50802 314.50802 23766.434 23766.434 -1970.8886 -1970.8886 Loop time of 35.8706 on 1 procs for 1000 steps with 2000 atoms Performance: 2.409 ns/day, 9.964 hours/ns, 27.878 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.743 | 35.743 | 35.743 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026696 | 0.026696 | 0.026696 | 0.0 | 0.07 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.089999 | 0.089999 | 0.089999 | 0.0 | 0.25 Other | | 0.01127 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128034.0 ave 128034 max 128034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128034 Ave neighs/atom = 64.017000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.742956276923, Press = 7.54623909552354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8414.8368 -8414.8368 -8496.1028 -8496.1028 314.50802 314.50802 23766.434 23766.434 -1970.8886 -1970.8886 12000 -8414.4914 -8414.4914 -8496.1106 -8496.1106 315.87491 315.87491 23766.456 23766.456 -1917.1046 -1917.1046 Loop time of 34.951 on 1 procs for 1000 steps with 2000 atoms Performance: 2.472 ns/day, 9.709 hours/ns, 28.612 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.823 | 34.823 | 34.823 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026588 | 0.026588 | 0.026588 | 0.0 | 0.08 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.090214 | 0.090214 | 0.090214 | 0.0 | 0.26 Other | | 0.01114 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128014.0 ave 128014 max 128014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128014 Ave neighs/atom = 64.007000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.412717502234, Press = 12.4544668846366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8414.4914 -8414.4914 -8496.1106 -8496.1106 315.87491 315.87491 23766.456 23766.456 -1917.1046 -1917.1046 13000 -8412.4545 -8412.4545 -8494.2157 -8494.2157 316.42424 316.42424 23752.086 23752.086 -695.94211 -695.94211 Loop time of 35.4564 on 1 procs for 1000 steps with 2000 atoms Performance: 2.437 ns/day, 9.849 hours/ns, 28.204 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.328 | 35.328 | 35.328 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026522 | 0.026522 | 0.026522 | 0.0 | 0.07 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.090733 | 0.090733 | 0.090733 | 0.0 | 0.26 Other | | 0.01104 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128020.0 ave 128020 max 128020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128020 Ave neighs/atom = 64.010000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.523930696294, Press = 14.3090457165247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8412.4545 -8412.4545 -8494.2157 -8494.2157 316.42424 316.42424 23752.086 23752.086 -695.94211 -695.94211 14000 -8416.1103 -8416.1103 -8497.9154 -8497.9154 316.59443 316.59443 23717.477 23717.477 1057.8703 1057.8703 Loop time of 35.8471 on 1 procs for 1000 steps with 2000 atoms Performance: 2.410 ns/day, 9.958 hours/ns, 27.896 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.696 | 35.696 | 35.696 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026521 | 0.026521 | 0.026521 | 0.0 | 0.07 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.11296 | 0.11296 | 0.11296 | 0.0 | 0.32 Other | | 0.01119 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128022.0 ave 128022 max 128022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128022 Ave neighs/atom = 64.011000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.734715901421, Press = 12.3113703775494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8416.1103 -8416.1103 -8497.9154 -8497.9154 316.59443 316.59443 23717.477 23717.477 1057.8703 1057.8703 15000 -8412.3635 -8412.3635 -8494.0267 -8494.0267 316.04499 316.04499 23724.946 23724.946 1279.6839 1279.6839 Loop time of 36.9743 on 1 procs for 1000 steps with 2000 atoms Performance: 2.337 ns/day, 10.271 hours/ns, 27.046 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.831 | 36.831 | 36.831 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026612 | 0.026612 | 0.026612 | 0.0 | 0.07 Output | 2.39e-05 | 2.39e-05 | 2.39e-05 | 0.0 | 0.00 Modify | 0.10575 | 0.10575 | 0.10575 | 0.0 | 0.29 Other | | 0.01114 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128030.0 ave 128030 max 128030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128030 Ave neighs/atom = 64.015000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.683347660021, Press = 6.31465924984644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8412.3635 -8412.3635 -8494.0267 -8494.0267 316.04499 316.04499 23724.946 23724.946 1279.6839 1279.6839 16000 -8417.5689 -8417.5689 -8496.2893 -8496.2893 304.65612 304.65612 23726.209 23726.209 800.7813 800.7813 Loop time of 36.239 on 1 procs for 1000 steps with 2000 atoms Performance: 2.384 ns/day, 10.066 hours/ns, 27.595 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.032 | 36.032 | 36.032 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046473 | 0.046473 | 0.046473 | 0.0 | 0.13 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.14973 | 0.14973 | 0.14973 | 0.0 | 0.41 Other | | 0.01113 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128048.0 ave 128048 max 128048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128048 Ave neighs/atom = 64.024000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.795034778393, Press = 3.55792330724857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8417.5689 -8417.5689 -8496.2893 -8496.2893 304.65612 304.65612 23726.209 23726.209 800.7813 800.7813 17000 -8409.6336 -8409.6336 -8494.9124 -8494.9124 330.03758 330.03758 23741.733 23741.733 129.60728 129.60728 Loop time of 35.7544 on 1 procs for 1000 steps with 2000 atoms Performance: 2.416 ns/day, 9.932 hours/ns, 27.969 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.563 | 35.563 | 35.563 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046726 | 0.046726 | 0.046726 | 0.0 | 0.13 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.1335 | 0.1335 | 0.1335 | 0.0 | 0.37 Other | | 0.01118 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128052.0 ave 128052 max 128052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128052 Ave neighs/atom = 64.026000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.919771031617, Press = 2.70709640994558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8409.6336 -8409.6336 -8494.9124 -8494.9124 330.03758 330.03758 23741.733 23741.733 129.60728 129.60728 18000 -8415.4946 -8415.4946 -8496.8207 -8496.8207 314.74041 314.74041 23734.591 23734.591 40.321457 40.321457 Loop time of 33.0737 on 1 procs for 1000 steps with 2000 atoms Performance: 2.612 ns/day, 9.187 hours/ns, 30.235 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.946 | 32.946 | 32.946 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02637 | 0.02637 | 0.02637 | 0.0 | 0.08 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.090033 | 0.090033 | 0.090033 | 0.0 | 0.27 Other | | 0.01106 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128032.0 ave 128032 max 128032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128032 Ave neighs/atom = 64.016000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.075331928239, Press = 1.16071530591689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8415.4946 -8415.4946 -8496.8207 -8496.8207 314.74041 314.74041 23734.591 23734.591 40.321457 40.321457 19000 -8413.6362 -8413.6362 -8493.6295 -8493.6295 309.58244 309.58244 23758.518 23758.518 -1185.3948 -1185.3948 Loop time of 34.2782 on 1 procs for 1000 steps with 2000 atoms Performance: 2.521 ns/day, 9.522 hours/ns, 29.173 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.122 | 34.122 | 34.122 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046721 | 0.046721 | 0.046721 | 0.0 | 0.14 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.098288 | 0.098288 | 0.098288 | 0.0 | 0.29 Other | | 0.01124 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128058.0 ave 128058 max 128058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128058 Ave neighs/atom = 64.029000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.260370014754, Press = -3.35558332118981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8413.6362 -8413.6362 -8493.6295 -8493.6295 309.58244 309.58244 23758.518 23758.518 -1185.3948 -1185.3948 20000 -8413.4574 -8413.4574 -8495.2927 -8495.2927 316.71126 316.71126 23779.026 23779.026 -2878.2522 -2878.2522 Loop time of 34.8137 on 1 procs for 1000 steps with 2000 atoms Performance: 2.482 ns/day, 9.670 hours/ns, 28.724 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.675 | 34.675 | 34.675 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026794 | 0.026794 | 0.026794 | 0.0 | 0.08 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.10097 | 0.10097 | 0.10097 | 0.0 | 0.29 Other | | 0.01117 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128042.0 ave 128042 max 128042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128042 Ave neighs/atom = 64.021000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.21374139247, Press = -0.423099299870012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8413.4574 -8413.4574 -8495.2927 -8495.2927 316.71126 316.71126 23779.026 23779.026 -2878.2522 -2878.2522 21000 -8414.3955 -8414.3955 -8496.0349 -8496.0349 315.95285 315.95285 23772.485 23772.485 -2513.6018 -2513.6018 Loop time of 35.9619 on 1 procs for 1000 steps with 2000 atoms Performance: 2.403 ns/day, 9.989 hours/ns, 27.807 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.826 | 35.826 | 35.826 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026835 | 0.026835 | 0.026835 | 0.0 | 0.07 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.097314 | 0.097314 | 0.097314 | 0.0 | 0.27 Other | | 0.01126 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128062.0 ave 128062 max 128062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128062 Ave neighs/atom = 64.031000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.109226889019, Press = 3.04612710047647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8414.3955 -8414.3955 -8496.0349 -8496.0349 315.95285 315.95285 23772.485 23772.485 -2513.6018 -2513.6018 22000 -8411.163 -8411.163 -8494.618 -8494.618 322.97958 322.97958 23758.492 23758.492 -1139.955 -1139.955 Loop time of 36.9726 on 1 procs for 1000 steps with 2000 atoms Performance: 2.337 ns/day, 10.270 hours/ns, 27.047 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.814 | 36.814 | 36.814 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026492 | 0.026492 | 0.026492 | 0.0 | 0.07 Output | 4.21e-05 | 4.21e-05 | 4.21e-05 | 0.0 | 0.00 Modify | 0.12055 | 0.12055 | 0.12055 | 0.0 | 0.33 Other | | 0.01107 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128038.0 ave 128038 max 128038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128038 Ave neighs/atom = 64.019000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.063782088282, Press = 4.21793909313337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8411.163 -8411.163 -8494.618 -8494.618 322.97958 322.97958 23758.492 23758.492 -1139.955 -1139.955 23000 -8416.5475 -8416.5475 -8495.714 -8495.714 306.3828 306.3828 23734.315 23734.315 233.24679 233.24679 Loop time of 36.0077 on 1 procs for 1000 steps with 2000 atoms Performance: 2.399 ns/day, 10.002 hours/ns, 27.772 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.879 | 35.879 | 35.879 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026369 | 0.026369 | 0.026369 | 0.0 | 0.07 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.090898 | 0.090898 | 0.090898 | 0.0 | 0.25 Other | | 0.01101 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128030.0 ave 128030 max 128030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128030 Ave neighs/atom = 64.015000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.233911850322, Press = 3.61098360305305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8416.5475 -8416.5475 -8495.714 -8495.714 306.3828 306.3828 23734.315 23734.315 233.24679 233.24679 24000 -8413.7624 -8413.7624 -8494.6149 -8494.6149 312.90761 312.90761 23732.259 23732.259 776.46717 776.46717 Loop time of 36.6255 on 1 procs for 1000 steps with 2000 atoms Performance: 2.359 ns/day, 10.174 hours/ns, 27.303 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.478 | 36.478 | 36.478 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026611 | 0.026611 | 0.026611 | 0.0 | 0.07 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.11024 | 0.11024 | 0.11024 | 0.0 | 0.30 Other | | 0.01106 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128074.0 ave 128074 max 128074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128074 Ave neighs/atom = 64.037000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.261749774722, Press = 3.00860348406176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8413.7624 -8413.7624 -8494.6149 -8494.6149 312.90761 312.90761 23732.259 23732.259 776.46717 776.46717 25000 -8413.4177 -8413.4177 -8495.7059 -8495.7059 318.46384 318.46384 23722.007 23722.007 1255.2919 1255.2919 Loop time of 34.2458 on 1 procs for 1000 steps with 2000 atoms Performance: 2.523 ns/day, 9.513 hours/ns, 29.201 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.117 | 34.117 | 34.117 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026624 | 0.026624 | 0.026624 | 0.0 | 0.08 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.090632 | 0.090632 | 0.090632 | 0.0 | 0.26 Other | | 0.0111 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128042.0 ave 128042 max 128042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128042 Ave neighs/atom = 64.021000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.199260089173, Press = 2.53062030400407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8413.4177 -8413.4177 -8495.7059 -8495.7059 318.46384 318.46384 23722.007 23722.007 1255.2919 1255.2919 26000 -8418.639 -8418.639 -8495.4826 -8495.4826 297.39268 297.39268 23697.891 23697.891 2791.7873 2791.7873 Loop time of 32.5031 on 1 procs for 1000 steps with 2000 atoms Performance: 2.658 ns/day, 9.029 hours/ns, 30.766 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.374 | 32.374 | 32.374 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026462 | 0.026462 | 0.026462 | 0.0 | 0.08 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.091031 | 0.091031 | 0.091031 | 0.0 | 0.28 Other | | 0.0114 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128066.0 ave 128066 max 128066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128066 Ave neighs/atom = 64.033000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 23739.3891315537 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0