# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.405484482645988*${_u_distance} variable latticeconst_converted equal 2.405484482645988*1 lattice bcc ${latticeconst_converted} lattice bcc 2.40548448264599 Lattice spacing in x,y,z = 2.40548 2.40548 2.40548 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (24.0548 24.0548 24.0548) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000315905 secs variable mass_converted equal 22.98977*${_u_mass} variable mass_converted equal 22.98977*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_Mendelev_2015_Na__MO_094065024556_000 pair_coeff * * Na 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 13918.9885978527 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 13918.9885978527/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 13918.9885978527/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 13918.9885978527/(1*1*${_u_distance}) variable V0_metal equal 13918.9885978527/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 13918.9885978527*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 13918.9885978527 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16563.157 -16563.157 -16644.072 -16644.072 313.15 313.15 13918.989 13918.989 6209.5313 6209.5313 1000 -16483.23 -16483.23 -16561.678 -16561.678 303.60252 303.60252 13921.867 13921.867 12946.979 12946.979 Loop time of 93.8059 on 1 procs for 1000 steps with 2000 atoms Performance: 0.921 ns/day, 26.057 hours/ns, 10.660 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.418 | 93.418 | 93.418 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1235 | 0.1235 | 0.1235 | 0.0 | 0.13 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.22839 | 0.22839 | 0.22839 | 0.0 | 0.24 Other | | 0.03596 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 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: 1.736e+06 ave 1.736e+06 max 1.736e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1736000 Ave neighs/atom = 868 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16483.23 -16483.23 -16561.678 -16561.678 303.60252 303.60252 13921.867 13921.867 12946.979 12946.979 2000 -16478.782 -16478.782 -16559.405 -16559.405 312.02131 312.02131 13918.198 13918.198 24085.206 24085.206 Loop time of 95.1386 on 1 procs for 1000 steps with 2000 atoms Performance: 0.908 ns/day, 26.427 hours/ns, 10.511 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.723 | 94.723 | 94.723 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19052 | 0.19052 | 0.19052 | 0.0 | 0.20 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.18905 | 0.18905 | 0.18905 | 0.0 | 0.20 Other | | 0.0364 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74052e+06 ave 1.74052e+06 max 1.74052e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740524 Ave neighs/atom = 870.262 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16478.782 -16478.782 -16559.405 -16559.405 312.02131 312.02131 13918.198 13918.198 24085.206 24085.206 3000 -16484.727 -16484.727 -16563.895 -16563.895 306.39104 306.39104 13914.923 13914.923 32412.447 32412.447 Loop time of 96.081 on 1 procs for 1000 steps with 2000 atoms Performance: 0.899 ns/day, 26.689 hours/ns, 10.408 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.642 | 95.642 | 95.642 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23316 | 0.23316 | 0.23316 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18937 | 0.18937 | 0.18937 | 0.0 | 0.20 Other | | 0.01624 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74097e+06 ave 1.74097e+06 max 1.74097e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740968 Ave neighs/atom = 870.484 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16484.727 -16484.727 -16563.895 -16563.895 306.39104 306.39104 13914.923 13914.923 32412.447 32412.447 4000 -16478.824 -16478.824 -16561.241 -16561.241 318.96042 318.96042 13921.429 13921.429 14316.098 14316.098 Loop time of 95.0787 on 1 procs for 1000 steps with 2000 atoms Performance: 0.909 ns/day, 26.411 hours/ns, 10.518 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.722 | 94.722 | 94.722 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15036 | 0.15036 | 0.15036 | 0.0 | 0.16 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18956 | 0.18956 | 0.18956 | 0.0 | 0.20 Other | | 0.0163 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74096e+06 ave 1.74096e+06 max 1.74096e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740962 Ave neighs/atom = 870.481 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16478.824 -16478.824 -16561.241 -16561.241 318.96042 318.96042 13921.429 13921.429 14316.098 14316.098 5000 -16482.957 -16482.957 -16563.028 -16563.028 309.88488 309.88488 13921.882 13921.882 12869.016 12869.016 Loop time of 94.716 on 1 procs for 1000 steps with 2000 atoms Performance: 0.912 ns/day, 26.310 hours/ns, 10.558 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.349 | 94.349 | 94.349 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14026 | 0.14026 | 0.14026 | 0.0 | 0.15 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15004 | 0.15004 | 0.15004 | 0.0 | 0.16 Other | | 0.07622 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74039e+06 ave 1.74039e+06 max 1.74039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740388 Ave neighs/atom = 870.194 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 308.794315499892, Press = 983.143598677568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16482.957 -16482.957 -16563.028 -16563.028 309.88488 309.88488 13921.882 13921.882 12869.016 12869.016 6000 -16485.69 -16485.69 -16565.011 -16565.011 306.98134 306.98134 13922.097 13922.097 11636.454 11636.454 Loop time of 97.9293 on 1 procs for 1000 steps with 2000 atoms Performance: 0.882 ns/day, 27.203 hours/ns, 10.211 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.511 | 97.511 | 97.511 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19006 | 0.19006 | 0.19006 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19198 | 0.19198 | 0.19198 | 0.0 | 0.20 Other | | 0.03601 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74054e+06 ave 1.74054e+06 max 1.74054e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740536 Ave neighs/atom = 870.268 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.349010303629, Press = 70.3856595751634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16485.69 -16485.69 -16565.011 -16565.011 306.98134 306.98134 13922.097 13922.097 11636.454 11636.454 7000 -16480.689 -16480.689 -16562.536 -16562.536 316.7535 316.7535 13921.675 13921.675 13719.585 13719.585 Loop time of 99.934 on 1 procs for 1000 steps with 2000 atoms Performance: 0.865 ns/day, 27.759 hours/ns, 10.007 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.494 | 99.494 | 99.494 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15089 | 0.15089 | 0.15089 | 0.0 | 0.15 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2533 | 0.2533 | 0.2533 | 0.0 | 0.25 Other | | 0.03624 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74038e+06 ave 1.74038e+06 max 1.74038e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740380 Ave neighs/atom = 870.19 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.94462700411, Press = 31.2209337264107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16480.689 -16480.689 -16562.536 -16562.536 316.7535 316.7535 13921.675 13921.675 13719.585 13719.585 8000 -16484.938 -16484.938 -16564.198 -16564.198 306.74358 306.74358 13917.996 13917.996 23185.802 23185.802 Loop time of 125.9 on 1 procs for 1000 steps with 2000 atoms Performance: 0.686 ns/day, 34.972 hours/ns, 7.943 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.42 | 125.42 | 125.42 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21252 | 0.21252 | 0.21252 | 0.0 | 0.17 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23065 | 0.23065 | 0.23065 | 0.0 | 0.18 Other | | 0.03644 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74073e+06 ave 1.74073e+06 max 1.74073e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740726 Ave neighs/atom = 870.363 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.44679894018, Press = 12.1586022713601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16484.938 -16484.938 -16564.198 -16564.198 306.74358 306.74358 13917.996 13917.996 23185.802 23185.802 9000 -16483.363 -16483.363 -16562.422 -16562.422 305.96601 305.96601 13920.496 13920.496 16635.673 16635.673 Loop time of 106.446 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.568 hours/ns, 9.394 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.93 | 105.93 | 105.93 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19147 | 0.19147 | 0.19147 | 0.0 | 0.18 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.29132 | 0.29132 | 0.29132 | 0.0 | 0.27 Other | | 0.03642 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74091e+06 ave 1.74091e+06 max 1.74091e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740912 Ave neighs/atom = 870.456 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.976550216579, Press = 11.8485530494548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16483.363 -16483.363 -16562.422 -16562.422 305.96601 305.96601 13920.496 13920.496 16635.673 16635.673 10000 -16480.106 -16480.106 -16562.581 -16562.581 319.18771 319.18771 13924.126 13924.126 6834.8525 6834.8525 Loop time of 105.767 on 1 procs for 1000 steps with 2000 atoms Performance: 0.817 ns/day, 29.380 hours/ns, 9.455 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.29 | 105.29 | 105.29 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2019 | 0.2019 | 0.2019 | 0.0 | 0.19 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.24305 | 0.24305 | 0.24305 | 0.0 | 0.23 Other | | 0.03662 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74073e+06 ave 1.74073e+06 max 1.74073e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740732 Ave neighs/atom = 870.366 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.318684274767, Press = 14.2512800154397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16480.106 -16480.106 -16562.581 -16562.581 319.18771 319.18771 13924.126 13924.126 6834.8525 6834.8525 11000 -16481.82 -16481.82 -16562.295 -16562.295 311.44808 311.44808 13924.119 13924.119 6567.8661 6567.8661 Loop time of 106.737 on 1 procs for 1000 steps with 2000 atoms Performance: 0.809 ns/day, 29.649 hours/ns, 9.369 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.38 | 106.38 | 106.38 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13069 | 0.13069 | 0.13069 | 0.0 | 0.12 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19414 | 0.19414 | 0.19414 | 0.0 | 0.18 Other | | 0.03631 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74068e+06 ave 1.74068e+06 max 1.74068e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740680 Ave neighs/atom = 870.34 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.43440696744, Press = 12.0147148874001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16481.82 -16481.82 -16562.295 -16562.295 311.44808 311.44808 13924.119 13924.119 6567.8661 6567.8661 12000 -16482.808 -16482.808 -16563.24 -16563.24 311.27885 311.27885 13924.061 13924.061 6812.3938 6812.3938 Loop time of 105.285 on 1 procs for 1000 steps with 2000 atoms Performance: 0.821 ns/day, 29.246 hours/ns, 9.498 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.76 | 104.76 | 104.76 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24173 | 0.24173 | 0.24173 | 0.0 | 0.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22271 | 0.22271 | 0.22271 | 0.0 | 0.21 Other | | 0.05621 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74061e+06 ave 1.74061e+06 max 1.74061e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740608 Ave neighs/atom = 870.304 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.452172093076, Press = 8.50161827888691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16482.808 -16482.808 -16563.24 -16563.24 311.27885 311.27885 13924.061 13924.061 6812.3938 6812.3938 13000 -16478.496 -16478.496 -16559.972 -16559.972 315.32223 315.32223 13922.485 13922.485 11712.544 11712.544 Loop time of 104.882 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.134 hours/ns, 9.535 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.49 | 104.49 | 104.49 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17107 | 0.17107 | 0.17107 | 0.0 | 0.16 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19822 | 0.19822 | 0.19822 | 0.0 | 0.19 Other | | 0.02612 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74059e+06 ave 1.74059e+06 max 1.74059e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740594 Ave neighs/atom = 870.297 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.631967424418, Press = 0.319237338339582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16478.496 -16478.496 -16559.972 -16559.972 315.32223 315.32223 13922.485 13922.485 11712.544 11712.544 14000 -16482.385 -16482.385 -16562.824 -16562.824 311.30923 311.30923 13921.637 13921.637 13364.725 13364.725 Loop time of 119.205 on 1 procs for 1000 steps with 2000 atoms Performance: 0.725 ns/day, 33.113 hours/ns, 8.389 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.71 | 118.71 | 118.71 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1316 | 0.1316 | 0.1316 | 0.0 | 0.11 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.33145 | 0.33145 | 0.33145 | 0.0 | 0.28 Other | | 0.03628 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7407e+06 ave 1.7407e+06 max 1.7407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740702 Ave neighs/atom = 870.351 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.177049872251, Press = -4.32042576578341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16482.385 -16482.385 -16562.824 -16562.824 311.30923 311.30923 13921.637 13921.637 13364.725 13364.725 15000 -16479.721 -16479.721 -16562.881 -16562.881 321.83992 321.83992 13924.874 13924.874 4475.0592 4475.0592 Loop time of 118.75 on 1 procs for 1000 steps with 2000 atoms Performance: 0.728 ns/day, 32.986 hours/ns, 8.421 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.25 | 118.25 | 118.25 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20134 | 0.20134 | 0.20134 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24083 | 0.24083 | 0.24083 | 0.0 | 0.20 Other | | 0.05619 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7405e+06 ave 1.7405e+06 max 1.7405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740500 Ave neighs/atom = 870.25 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.158850639348, Press = 1.93053585378459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16479.721 -16479.721 -16562.881 -16562.881 321.83992 321.83992 13924.874 13924.874 4475.0592 4475.0592 16000 -16481.675 -16481.675 -16562.213 -16562.213 311.6912 311.6912 13925.624 13925.624 2271.7878 2271.7878 Loop time of 116.422 on 1 procs for 1000 steps with 2000 atoms Performance: 0.742 ns/day, 32.339 hours/ns, 8.589 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.83 | 115.83 | 115.83 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27146 | 0.27146 | 0.27146 | 0.0 | 0.23 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.30131 | 0.30131 | 0.30131 | 0.0 | 0.26 Other | | 0.01631 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74068e+06 ave 1.74068e+06 max 1.74068e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740682 Ave neighs/atom = 870.341 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.926668824358, Press = 1.83333969429384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16481.675 -16481.675 -16562.213 -16562.213 311.6912 311.6912 13925.624 13925.624 2271.7878 2271.7878 17000 -16483.853 -16483.853 -16562.243 -16562.243 303.37361 303.37361 13925.761 13925.761 1863.3439 1863.3439 Loop time of 114.447 on 1 procs for 1000 steps with 2000 atoms Performance: 0.755 ns/day, 31.791 hours/ns, 8.738 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.95 | 113.95 | 113.95 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17115 | 0.17115 | 0.17115 | 0.0 | 0.15 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2328 | 0.2328 | 0.2328 | 0.0 | 0.20 Other | | 0.09622 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74056e+06 ave 1.74056e+06 max 1.74056e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740556 Ave neighs/atom = 870.278 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.817882730993, Press = 1.14720524407831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16483.853 -16483.853 -16562.243 -16562.243 303.37361 303.37361 13925.761 13925.761 1863.3439 1863.3439 18000 -16479.797 -16479.797 -16560.636 -16560.636 312.85565 312.85565 13925.979 13925.979 1360.2552 1360.2552 Loop time of 113.914 on 1 procs for 1000 steps with 2000 atoms Performance: 0.758 ns/day, 31.643 hours/ns, 8.779 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.55 | 113.55 | 113.55 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12742 | 0.12742 | 0.12742 | 0.0 | 0.11 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20105 | 0.20105 | 0.20105 | 0.0 | 0.18 Other | | 0.03656 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74073e+06 ave 1.74073e+06 max 1.74073e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740734 Ave neighs/atom = 870.367 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.659893805263, Press = -0.433475845775943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16479.797 -16479.797 -16560.636 -16560.636 312.85565 312.85565 13925.979 13925.979 1360.2552 1360.2552 19000 -16481.8 -16481.8 -16563.062 -16563.062 314.4917 314.4917 13926.728 13926.728 -1174.8099 -1174.8099 Loop time of 114.97 on 1 procs for 1000 steps with 2000 atoms Performance: 0.752 ns/day, 31.936 hours/ns, 8.698 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.62 | 114.62 | 114.62 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12158 | 0.12158 | 0.12158 | 0.0 | 0.11 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17154 | 0.17154 | 0.17154 | 0.0 | 0.15 Other | | 0.05636 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74045e+06 ave 1.74045e+06 max 1.74045e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740454 Ave neighs/atom = 870.227 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.66036016066, Press = -1.54263599882108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16481.8 -16481.8 -16563.062 -16563.062 314.4917 314.4917 13926.728 13926.728 -1174.8099 -1174.8099 20000 -16480.117 -16480.117 -16562.424 -16562.424 318.53514 318.53514 13926.811 13926.811 -659.7094 -659.7094 Loop time of 115.82 on 1 procs for 1000 steps with 2000 atoms Performance: 0.746 ns/day, 32.172 hours/ns, 8.634 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.51 | 115.51 | 115.51 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090855 | 0.090855 | 0.090855 | 0.0 | 0.08 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17153 | 0.17153 | 0.17153 | 0.0 | 0.15 Other | | 0.04623 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74044e+06 ave 1.74044e+06 max 1.74044e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740444 Ave neighs/atom = 870.222 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.672010358861, Press = -0.716135163283726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16480.117 -16480.117 -16562.424 -16562.424 318.53514 318.53514 13926.811 13926.811 -659.7094 -659.7094 21000 -16482.708 -16482.708 -16562.146 -16562.146 307.43381 307.43381 13926.876 13926.876 -1262.5107 -1262.5107 Loop time of 108.511 on 1 procs for 1000 steps with 2000 atoms Performance: 0.796 ns/day, 30.142 hours/ns, 9.216 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.05 | 108.05 | 108.05 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18836 | 0.18836 | 0.18836 | 0.0 | 0.17 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23357 | 0.23357 | 0.23357 | 0.0 | 0.22 Other | | 0.03628 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74043e+06 ave 1.74043e+06 max 1.74043e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740430 Ave neighs/atom = 870.215 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.787470885056, Press = 2.7243929053633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16482.708 -16482.708 -16562.146 -16562.146 307.43381 307.43381 13926.876 13926.876 -1262.5107 -1262.5107 22000 -16475.174 -16475.174 -16559.908 -16559.908 327.92811 327.92811 13926.921 13926.921 -828.27928 -828.27928 Loop time of 106.292 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.526 hours/ns, 9.408 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.95 | 105.95 | 105.95 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15061 | 0.15061 | 0.15061 | 0.0 | 0.14 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1319 | 0.1319 | 0.1319 | 0.0 | 0.12 Other | | 0.05647 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74032e+06 ave 1.74032e+06 max 1.74032e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740324 Ave neighs/atom = 870.162 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.889633791609, Press = 3.67236670443097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16475.174 -16475.174 -16559.908 -16559.908 327.92811 327.92811 13926.921 13926.921 -828.27928 -828.27928 23000 -16483.052 -16483.052 -16561.311 -16561.311 302.86954 302.86954 13927.152 13927.152 -2142.0009 -2142.0009 Loop time of 104.217 on 1 procs for 1000 steps with 2000 atoms Performance: 0.829 ns/day, 28.949 hours/ns, 9.595 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.87 | 103.87 | 103.87 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11071 | 0.11071 | 0.11071 | 0.0 | 0.11 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17728 | 0.17728 | 0.17728 | 0.0 | 0.17 Other | | 0.05635 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74049e+06 ave 1.74049e+06 max 1.74049e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740494 Ave neighs/atom = 870.247 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.027364039142, Press = 4.37915346447042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16483.052 -16483.052 -16561.311 -16561.311 302.86954 302.86954 13927.152 13927.152 -2142.0009 -2142.0009 24000 -16478.098 -16478.098 -16561.741 -16561.741 323.7077 323.7077 13927.446 13927.446 -2461.2144 -2461.2144 Loop time of 102.352 on 1 procs for 1000 steps with 2000 atoms Performance: 0.844 ns/day, 28.431 hours/ns, 9.770 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.95 | 101.95 | 101.95 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15107 | 0.15107 | 0.15107 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1928 | 0.1928 | 0.1928 | 0.0 | 0.19 Other | | 0.05631 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74055e+06 ave 1.74055e+06 max 1.74055e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740546 Ave neighs/atom = 870.273 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.149141496531, Press = 3.37832069834225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16478.098 -16478.098 -16561.741 -16561.741 323.7077 323.7077 13927.446 13927.446 -2461.2144 -2461.2144 25000 -16481.865 -16481.865 -16560.792 -16560.792 305.4581 305.4581 13928.035 13928.035 -4640.0087 -4640.0087 Loop time of 99.5201 on 1 procs for 1000 steps with 2000 atoms Performance: 0.868 ns/day, 27.644 hours/ns, 10.048 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.134 | 99.134 | 99.134 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20311 | 0.20311 | 0.20311 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16652 | 0.16652 | 0.16652 | 0.0 | 0.17 Other | | 0.0161 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74071e+06 ave 1.74071e+06 max 1.74071e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740706 Ave neighs/atom = 870.353 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.171382745939, Press = 2.41198408921726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16481.865 -16481.865 -16560.792 -16560.792 305.4581 305.4581 13928.035 13928.035 -4640.0087 -4640.0087 26000 -16481.967 -16481.967 -16563.575 -16563.575 315.83389 315.83389 13929.843 13929.843 -9920.2356 -9920.2356 Loop time of 89.6129 on 1 procs for 1000 steps with 2000 atoms Performance: 0.964 ns/day, 24.892 hours/ns, 11.159 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.292 | 89.292 | 89.292 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11079 | 0.11079 | 0.11079 | 0.0 | 0.12 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18408 | 0.18408 | 0.18408 | 0.0 | 0.21 Other | | 0.02635 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74039e+06 ave 1.74039e+06 max 1.74039e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740390 Ave neighs/atom = 870.195 Neighbor list builds = 0 Dangerous builds = 0 if "${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 13926.4410945704 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0