# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8169555217027673*${_u_distance} variable latticeconst_converted equal 2.8169555217027673*1 lattice bcc ${latticeconst_converted} lattice bcc 2.81695552170277 Lattice spacing in x,y,z = 2.81696 2.81696 2.81696 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.1696 28.1696 28.1696) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000432968 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_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 22353.2136586035 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 22353.2136586035/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 22353.2136586035/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 22353.2136586035/(1*1*${_u_distance}) variable V0_metal equal 22353.2136586035/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 22353.2136586035*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 22353.2136586035 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7882.7309 -7882.7309 -7953.3104 -7953.3104 273.15 273.15 22353.214 22353.214 3372.5242 3372.5242 1000 -7859.1166 -7859.1166 -7929.4117 -7929.4117 272.04936 272.04936 23192.091 23192.091 105.1939 105.1939 Loop time of 9.68255 on 1 procs for 1000 steps with 2000 atoms Performance: 8.923 ns/day, 2.690 hours/ns, 103.279 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5314 | 9.5314 | 9.5314 | 0.0 | 98.44 Neigh | 0.017956 | 0.017956 | 0.017956 | 0.0 | 0.19 Comm | 0.035032 | 0.035032 | 0.035032 | 0.0 | 0.36 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.085464 | 0.085464 | 0.085464 | 0.0 | 0.88 Other | | 0.01262 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 341924 ave 341924 max 341924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341924 Ave neighs/atom = 170.962 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7859.1166 -7859.1166 -7929.4117 -7929.4117 272.04936 272.04936 23192.091 23192.091 105.1939 105.1939 2000 -7859.7776 -7859.7776 -7928.9231 -7928.9231 267.60031 267.60031 23192.222 23192.222 203.91217 203.91217 Loop time of 9.36147 on 1 procs for 1000 steps with 2000 atoms Performance: 9.229 ns/day, 2.600 hours/ns, 106.821 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1912 | 9.1912 | 9.1912 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03398 | 0.03398 | 0.03398 | 0.0 | 0.36 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.10913 | 0.10913 | 0.10913 | 0.0 | 1.17 Other | | 0.02716 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344264 ave 344264 max 344264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344264 Ave neighs/atom = 172.132 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7859.7776 -7859.7776 -7928.9231 -7928.9231 267.60031 267.60031 23192.222 23192.222 203.91217 203.91217 3000 -7858.1665 -7858.1665 -7927.2161 -7927.2161 267.22906 267.22906 23213.193 23213.193 57.289169 57.289169 Loop time of 9.28566 on 1 procs for 1000 steps with 2000 atoms Performance: 9.305 ns/day, 2.579 hours/ns, 107.693 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1575 | 9.1575 | 9.1575 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034374 | 0.034374 | 0.034374 | 0.0 | 0.37 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.082694 | 0.082694 | 0.082694 | 0.0 | 0.89 Other | | 0.01108 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344310 ave 344310 max 344310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344310 Ave neighs/atom = 172.155 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7858.1665 -7858.1665 -7927.2161 -7927.2161 267.22906 267.22906 23213.193 23213.193 57.289169 57.289169 4000 -7855.9236 -7855.9236 -7927.546 -7927.546 277.18611 277.18611 23204.04 23204.04 1155.4937 1155.4937 Loop time of 9.29934 on 1 procs for 1000 steps with 2000 atoms Performance: 9.291 ns/day, 2.583 hours/ns, 107.535 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1505 | 9.1505 | 9.1505 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047137 | 0.047137 | 0.047137 | 0.0 | 0.51 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.090621 | 0.090621 | 0.090621 | 0.0 | 0.97 Other | | 0.01102 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344074 ave 344074 max 344074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344074 Ave neighs/atom = 172.037 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7855.9236 -7855.9236 -7927.546 -7927.546 277.18611 277.18611 23204.04 23204.04 1155.4937 1155.4937 5000 -7859.0457 -7859.0457 -7928.7742 -7928.7742 269.85641 269.85641 23169.383 23169.383 1813.7054 1813.7054 Loop time of 10.0631 on 1 procs for 1000 steps with 2000 atoms Performance: 8.586 ns/day, 2.795 hours/ns, 99.373 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9049 | 9.9049 | 9.9049 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034401 | 0.034401 | 0.034401 | 0.0 | 0.34 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.11262 | 0.11262 | 0.11262 | 0.0 | 1.12 Other | | 0.01112 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344294 ave 344294 max 344294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344294 Ave neighs/atom = 172.147 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 270.330853822975, Press = -1310.23955074242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7859.0457 -7859.0457 -7928.7742 -7928.7742 269.85641 269.85641 23169.383 23169.383 1813.7054 1813.7054 6000 -7858.0339 -7858.0339 -7928.5224 -7928.5224 272.79747 272.79747 23194.16 23194.16 330.84096 330.84096 Loop time of 10.5333 on 1 procs for 1000 steps with 2000 atoms Performance: 8.203 ns/day, 2.926 hours/ns, 94.937 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.363 | 10.363 | 10.363 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05989 | 0.05989 | 0.05989 | 0.0 | 0.57 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.099701 | 0.099701 | 0.099701 | 0.0 | 0.95 Other | | 0.01091 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344842 ave 344842 max 344842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344842 Ave neighs/atom = 172.421 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.151323930471, Press = -83.8104988313723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7858.0339 -7858.0339 -7928.5224 -7928.5224 272.79747 272.79747 23194.16 23194.16 330.84096 330.84096 7000 -7856.8712 -7856.8712 -7927.0338 -7927.0338 271.5365 271.5365 23203.921 23203.921 -611.06663 -611.06663 Loop time of 9.99366 on 1 procs for 1000 steps with 2000 atoms Performance: 8.645 ns/day, 2.776 hours/ns, 100.063 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8136 | 9.8136 | 9.8136 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060778 | 0.060778 | 0.060778 | 0.0 | 0.61 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10836 | 0.10836 | 0.10836 | 0.0 | 1.08 Other | | 0.01094 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344416 ave 344416 max 344416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344416 Ave neighs/atom = 172.208 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.808527908797, Press = -26.7419864134794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7856.8712 -7856.8712 -7927.0338 -7927.0338 271.5365 271.5365 23203.921 23203.921 -611.06663 -611.06663 8000 -7855.9348 -7855.9348 -7927.8757 -7927.8757 278.41859 278.41859 23149.458 23149.458 3255.2628 3255.2628 Loop time of 9.83325 on 1 procs for 1000 steps with 2000 atoms Performance: 8.787 ns/day, 2.731 hours/ns, 101.696 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6819 | 9.6819 | 9.6819 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038038 | 0.038038 | 0.038038 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10209 | 0.10209 | 0.10209 | 0.0 | 1.04 Other | | 0.01118 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344250 ave 344250 max 344250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344250 Ave neighs/atom = 172.125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.129930107842, Press = -37.8461599214507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7855.9348 -7855.9348 -7927.8757 -7927.8757 278.41859 278.41859 23149.458 23149.458 3255.2628 3255.2628 9000 -7858.4274 -7858.4274 -7927.5567 -7927.5567 267.53747 267.53747 23203.869 23203.869 913.1695 913.1695 Loop time of 9.65144 on 1 procs for 1000 steps with 2000 atoms Performance: 8.952 ns/day, 2.681 hours/ns, 103.611 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5062 | 9.5062 | 9.5062 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034596 | 0.034596 | 0.034596 | 0.0 | 0.36 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.099679 | 0.099679 | 0.099679 | 0.0 | 1.03 Other | | 0.01097 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344638 ave 344638 max 344638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344638 Ave neighs/atom = 172.319 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.96506646101, Press = -8.578749856821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7858.4274 -7858.4274 -7927.5567 -7927.5567 267.53747 267.53747 23203.869 23203.869 913.1695 913.1695 10000 -7860.5155 -7860.5155 -7931.3635 -7931.3635 274.18878 274.18878 23203.624 23203.624 -1322.6209 -1322.6209 Loop time of 10.0708 on 1 procs for 1000 steps with 2000 atoms Performance: 8.579 ns/day, 2.797 hours/ns, 99.297 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8766 | 9.8766 | 9.8766 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056391 | 0.056391 | 0.056391 | 0.0 | 0.56 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.11376 | 0.11376 | 0.11376 | 0.0 | 1.13 Other | | 0.02408 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344124 ave 344124 max 344124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344124 Ave neighs/atom = 172.062 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.876668850152, Press = -15.9336655089147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7860.5155 -7860.5155 -7931.3635 -7931.3635 274.18878 274.18878 23203.624 23203.624 -1322.6209 -1322.6209 11000 -7860.672 -7860.672 -7930.7291 -7930.7291 271.12846 271.12846 23173.818 23173.818 313.16294 313.16294 Loop time of 9.21529 on 1 procs for 1000 steps with 2000 atoms Performance: 9.376 ns/day, 2.560 hours/ns, 108.515 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0547 | 9.0547 | 9.0547 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033634 | 0.033634 | 0.033634 | 0.0 | 0.36 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.11626 | 0.11626 | 0.11626 | 0.0 | 1.26 Other | | 0.01067 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344602 ave 344602 max 344602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344602 Ave neighs/atom = 172.301 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.969970563467, Press = -14.3048979994992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7860.672 -7860.672 -7930.7291 -7930.7291 271.12846 271.12846 23173.818 23173.818 313.16294 313.16294 12000 -7855.8447 -7855.8447 -7927.9618 -7927.9618 279.10078 279.10078 23223.999 23223.999 -818.87897 -818.87897 Loop time of 9.64712 on 1 procs for 1000 steps with 2000 atoms Performance: 8.956 ns/day, 2.680 hours/ns, 103.658 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5159 | 9.5159 | 9.5159 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033877 | 0.033877 | 0.033877 | 0.0 | 0.35 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.086386 | 0.086386 | 0.086386 | 0.0 | 0.90 Other | | 0.01093 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344746 ave 344746 max 344746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344746 Ave neighs/atom = 172.373 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.684158544501, Press = -11.1681841279421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7855.8447 -7855.8447 -7927.9618 -7927.9618 279.10078 279.10078 23223.999 23223.999 -818.87897 -818.87897 13000 -7860.2993 -7860.2993 -7929.9576 -7929.9576 269.58475 269.58475 23220.673 23220.673 -915.13997 -915.13997 Loop time of 9.722 on 1 procs for 1000 steps with 2000 atoms Performance: 8.887 ns/day, 2.701 hours/ns, 102.860 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.562 | 9.562 | 9.562 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042904 | 0.042904 | 0.042904 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10622 | 0.10622 | 0.10622 | 0.0 | 1.09 Other | | 0.0109 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343864 ave 343864 max 343864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343864 Ave neighs/atom = 171.932 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.359017687631, Press = -12.9076994586248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7860.2993 -7860.2993 -7929.9576 -7929.9576 269.58475 269.58475 23220.673 23220.673 -915.13997 -915.13997 14000 -7857.8771 -7857.8771 -7927.7909 -7927.7909 270.57349 270.57349 23206.962 23206.962 7.8937391 7.8937391 Loop time of 10.1071 on 1 procs for 1000 steps with 2000 atoms Performance: 8.548 ns/day, 2.808 hours/ns, 98.940 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9621 | 9.9621 | 9.9621 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033447 | 0.033447 | 0.033447 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1008 | 0.1008 | 0.1008 | 0.0 | 1.00 Other | | 0.01077 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343944 ave 343944 max 343944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343944 Ave neighs/atom = 171.972 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 23200.0189895022 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0