# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.639087408781052*${_u_distance} variable latticeconst_converted equal 3.639087408781052*1 lattice fcc ${latticeconst_converted} lattice fcc 3.63908740878105 Lattice spacing in x,y,z = 3.63909 3.63909 3.63909 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.3909 36.3909 36.3909) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000514984 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim EAM_Dynamo_MendelevSunZhang_2019_CuZr__MO_609260676108_000 pair_coeff * * Cu #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 48192.2786878204 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48192.2786878204/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48192.2786878204/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 48192.2786878204/(1*1*${_u_distance}) variable V0_metal equal 48192.2786878204/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 48192.2786878204*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 48192.2786878204 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -12991.271 -12991.271 -13132.465 -13132.465 273.15 273.15 48192.279 48192.279 3129.4225 3129.4225 1000 -12840.245 -12840.245 -12984.973 -12984.973 279.98566 279.98566 48589.761 48589.761 1206.8578 1206.8578 Loop time of 47.0777 on 1 procs for 1000 steps with 4000 atoms Performance: 1.835 ns/day, 13.077 hours/ns, 21.241 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.649 | 46.649 | 46.649 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12113 | 0.12113 | 0.12113 | 0.0 | 0.26 Output | 0.044976 | 0.044976 | 0.044976 | 0.0 | 0.10 Modify | 0.24028 | 0.24028 | 0.24028 | 0.0 | 0.51 Other | | 0.02192 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.28e+06 ave 1.28e+06 max 1.28e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280000 Ave neighs/atom = 320 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12840.245 -12840.245 -12984.973 -12984.973 279.98566 279.98566 48589.761 48589.761 1206.8578 1206.8578 2000 -12851.339 -12851.339 -12985.979 -12985.979 260.47055 260.47055 48647.449 48647.449 -973.70132 -973.70132 Loop time of 52.5203 on 1 procs for 1000 steps with 4000 atoms Performance: 1.645 ns/day, 14.589 hours/ns, 19.040 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.171 | 52.171 | 52.171 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089643 | 0.089643 | 0.089643 | 0.0 | 0.17 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.23805 | 0.23805 | 0.23805 | 0.0 | 0.45 Other | | 0.02115 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27911e+06 ave 1.27911e+06 max 1.27911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279112 Ave neighs/atom = 319.778 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12851.339 -12851.339 -12985.979 -12985.979 260.47055 260.47055 48647.449 48647.449 -973.70132 -973.70132 3000 -12846.348 -12846.348 -12982.39 -12982.39 263.18315 263.18315 48598.341 48598.341 722.12417 722.12417 Loop time of 48.1339 on 1 procs for 1000 steps with 4000 atoms Performance: 1.795 ns/day, 13.371 hours/ns, 20.775 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.713 | 47.713 | 47.713 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13439 | 0.13439 | 0.13439 | 0.0 | 0.28 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.26116 | 0.26116 | 0.26116 | 0.0 | 0.54 Other | | 0.02487 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27906e+06 ave 1.27906e+06 max 1.27906e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279062 Ave neighs/atom = 319.765 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -12846.348 -12846.348 -12982.39 -12982.39 263.18315 263.18315 48598.341 48598.341 722.12417 722.12417 4000 -12848.092 -12848.092 -12994.893 -12994.893 283.99655 283.99655 48585.365 48585.365 427.40973 427.40973 Loop time of 49.3895 on 1 procs for 1000 steps with 4000 atoms Performance: 1.749 ns/day, 13.719 hours/ns, 20.247 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.961 | 48.961 | 48.961 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12042 | 0.12042 | 0.12042 | 0.0 | 0.24 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.28761 | 0.28761 | 0.28761 | 0.0 | 0.58 Other | | 0.02078 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27898e+06 ave 1.27898e+06 max 1.27898e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278982 Ave neighs/atom = 319.745 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -12848.092 -12848.092 -12994.893 -12994.893 283.99655 283.99655 48585.365 48585.365 427.40973 427.40973 5000 -12849.247 -12849.247 -12993.767 -12993.767 279.5839 279.5839 48638.213 48638.213 -799.12417 -799.12417 Loop time of 48.7971 on 1 procs for 1000 steps with 4000 atoms Performance: 1.771 ns/day, 13.555 hours/ns, 20.493 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.396 | 48.396 | 48.396 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14686 | 0.14686 | 0.14686 | 0.0 | 0.30 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.21508 | 0.21508 | 0.21508 | 0.0 | 0.44 Other | | 0.03917 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2794e+06 ave 1.2794e+06 max 1.2794e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279402 Ave neighs/atom = 319.851 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 268.271566271008, Press = 347.044400530066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -12849.247 -12849.247 -12993.767 -12993.767 279.5839 279.5839 48638.213 48638.213 -799.12417 -799.12417 6000 -12845.492 -12845.492 -12986.511 -12986.511 272.81024 272.81024 48652.633 48652.633 -1051.1616 -1051.1616 Loop time of 47.8777 on 1 procs for 1000 steps with 4000 atoms Performance: 1.805 ns/day, 13.299 hours/ns, 20.887 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.45 | 47.45 | 47.45 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081558 | 0.081558 | 0.081558 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31664 | 0.31664 | 0.31664 | 0.0 | 0.66 Other | | 0.02968 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27921e+06 ave 1.27921e+06 max 1.27921e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279210 Ave neighs/atom = 319.803 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.574465797463, Press = -21.1750475827572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -12845.492 -12845.492 -12986.511 -12986.511 272.81024 272.81024 48652.633 48652.633 -1051.1616 -1051.1616 7000 -12850.303 -12850.303 -12989.258 -12989.258 268.81747 268.81747 48583.672 48583.672 801.66629 801.66629 Loop time of 46.9149 on 1 procs for 1000 steps with 4000 atoms Performance: 1.842 ns/day, 13.032 hours/ns, 21.315 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.46 | 46.46 | 46.46 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17929 | 0.17929 | 0.17929 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22834 | 0.22834 | 0.22834 | 0.0 | 0.49 Other | | 0.04749 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.279e+06 ave 1.279e+06 max 1.279e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278996 Ave neighs/atom = 319.749 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.932144087479, Press = 19.9674061441662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -12850.303 -12850.303 -12989.258 -12989.258 268.81747 268.81747 48583.672 48583.672 801.66629 801.66629 8000 -12846.313 -12846.313 -12987.525 -12987.525 273.18563 273.18563 48553.433 48553.433 1835.8181 1835.8181 Loop time of 44.3432 on 1 procs for 1000 steps with 4000 atoms Performance: 1.948 ns/day, 12.318 hours/ns, 22.551 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.937 | 43.937 | 43.937 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090629 | 0.090629 | 0.090629 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27982 | 0.27982 | 0.27982 | 0.0 | 0.63 Other | | 0.03592 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27919e+06 ave 1.27919e+06 max 1.27919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279188 Ave neighs/atom = 319.797 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.908290706158, Press = 2.04088871314773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -12846.313 -12846.313 -12987.525 -12987.525 273.18563 273.18563 48553.433 48553.433 1835.8181 1835.8181 9000 -12846.571 -12846.571 -12988.095 -12988.095 273.78929 273.78929 48596.104 48596.104 430.44961 430.44961 Loop time of 42.2913 on 1 procs for 1000 steps with 4000 atoms Performance: 2.043 ns/day, 11.748 hours/ns, 23.646 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.931 | 41.931 | 41.931 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10062 | 0.10062 | 0.10062 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23898 | 0.23898 | 0.23898 | 0.0 | 0.57 Other | | 0.0207 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27917e+06 ave 1.27917e+06 max 1.27917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279174 Ave neighs/atom = 319.793 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.862777809816, Press = -1.59412177343632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -12846.571 -12846.571 -12988.095 -12988.095 273.78929 273.78929 48596.104 48596.104 430.44961 430.44961 10000 -12848.647 -12848.647 -12989.318 -12989.318 272.13719 272.13719 48637.393 48637.393 -714.29052 -714.29052 Loop time of 41.6987 on 1 procs for 1000 steps with 4000 atoms Performance: 2.072 ns/day, 11.583 hours/ns, 23.982 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.266 | 41.266 | 41.266 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09686 | 0.09686 | 0.09686 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30174 | 0.30174 | 0.30174 | 0.0 | 0.72 Other | | 0.03414 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27935e+06 ave 1.27935e+06 max 1.27935e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279348 Ave neighs/atom = 319.837 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.042921178144, Press = -1.42272847720466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -12848.647 -12848.647 -12989.318 -12989.318 272.13719 272.13719 48637.393 48637.393 -714.29052 -714.29052 11000 -12847.189 -12847.189 -12989.122 -12989.122 274.57909 274.57909 48597.532 48597.532 482.01357 482.01357 Loop time of 42.7838 on 1 procs for 1000 steps with 4000 atoms Performance: 2.019 ns/day, 11.884 hours/ns, 23.373 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.36 | 42.36 | 42.36 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096456 | 0.096456 | 0.096456 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29358 | 0.29358 | 0.29358 | 0.0 | 0.69 Other | | 0.03401 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27905e+06 ave 1.27905e+06 max 1.27905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279046 Ave neighs/atom = 319.762 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.088554381519, Press = 6.06990865821441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -12847.189 -12847.189 -12989.122 -12989.122 274.57909 274.57909 48597.532 48597.532 482.01357 482.01357 12000 -12848.945 -12848.945 -12989.855 -12989.855 272.59922 272.59922 48567.573 48567.573 1270.4057 1270.4057 Loop time of 41.4905 on 1 procs for 1000 steps with 4000 atoms Performance: 2.082 ns/day, 11.525 hours/ns, 24.102 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.124 | 41.124 | 41.124 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12774 | 0.12774 | 0.12774 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21846 | 0.21846 | 0.21846 | 0.0 | 0.53 Other | | 0.02063 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27912e+06 ave 1.27912e+06 max 1.27912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279120 Ave neighs/atom = 319.78 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.005391808686, Press = -1.08513737635235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -12848.945 -12848.945 -12989.855 -12989.855 272.59922 272.59922 48567.573 48567.573 1270.4057 1270.4057 13000 -12845.37 -12845.37 -12986.699 -12986.699 273.41055 273.41055 48539.201 48539.201 2404.3601 2404.3601 Loop time of 38.0037 on 1 procs for 1000 steps with 4000 atoms Performance: 2.273 ns/day, 10.557 hours/ns, 26.313 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.674 | 37.674 | 37.674 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098482 | 0.098482 | 0.098482 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18451 | 0.18451 | 0.18451 | 0.0 | 0.49 Other | | 0.04675 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27924e+06 ave 1.27924e+06 max 1.27924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279240 Ave neighs/atom = 319.81 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.16057994836, Press = -5.72289210282204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -12845.37 -12845.37 -12986.699 -12986.699 273.41055 273.41055 48539.201 48539.201 2404.3601 2404.3601 14000 -12846.869 -12846.869 -12986.9 -12986.9 270.90042 270.90042 48599.556 48599.556 639.98062 639.98062 Loop time of 36.9608 on 1 procs for 1000 steps with 4000 atoms Performance: 2.338 ns/day, 10.267 hours/ns, 27.056 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.653 | 36.653 | 36.653 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083367 | 0.083367 | 0.083367 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.20348 | 0.20348 | 0.20348 | 0.0 | 0.55 Other | | 0.021 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27924e+06 ave 1.27924e+06 max 1.27924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279240 Ave neighs/atom = 319.81 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.347574991638, Press = -1.07105524627106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -12846.869 -12846.869 -12986.9 -12986.9 270.90042 270.90042 48599.556 48599.556 639.98062 639.98062 15000 -12846.272 -12846.272 -12987.318 -12987.318 272.86278 272.86278 48629.062 48629.062 -254.53692 -254.53692 Loop time of 37.0382 on 1 procs for 1000 steps with 4000 atoms Performance: 2.333 ns/day, 10.288 hours/ns, 26.999 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.763 | 36.763 | 36.763 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076188 | 0.076188 | 0.076188 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.17779 | 0.17779 | 0.17779 | 0.0 | 0.48 Other | | 0.02094 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27902e+06 ave 1.27902e+06 max 1.27902e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279016 Ave neighs/atom = 319.754 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.399595660496, Press = -1.25081840199769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -12846.272 -12846.272 -12987.318 -12987.318 272.86278 272.86278 48629.062 48629.062 -254.53692 -254.53692 16000 -12849.184 -12849.184 -12988.113 -12988.113 268.76649 268.76649 48608.636 48608.636 45.208358 45.208358 Loop time of 38.5314 on 1 procs for 1000 steps with 4000 atoms Performance: 2.242 ns/day, 10.703 hours/ns, 25.953 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.197 | 38.197 | 38.197 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11153 | 0.11153 | 0.11153 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20151 | 0.20151 | 0.20151 | 0.0 | 0.52 Other | | 0.02099 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27897e+06 ave 1.27897e+06 max 1.27897e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278974 Ave neighs/atom = 319.743 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.326626327498, Press = 0.506021481338564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -12849.184 -12849.184 -12988.113 -12988.113 268.76649 268.76649 48608.636 48608.636 45.208358 45.208358 17000 -12851.448 -12851.448 -12992.43 -12992.43 272.7392 272.7392 48632.193 48632.193 -748.78389 -748.78389 Loop time of 36.483 on 1 procs for 1000 steps with 4000 atoms Performance: 2.368 ns/day, 10.134 hours/ns, 27.410 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.159 | 36.159 | 36.159 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10937 | 0.10937 | 0.10937 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17972 | 0.17972 | 0.17972 | 0.0 | 0.49 Other | | 0.0348 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27916e+06 ave 1.27916e+06 max 1.27916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279164 Ave neighs/atom = 319.791 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.259924963604, Press = 0.235887519444576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -12851.448 -12851.448 -12992.43 -12992.43 272.7392 272.7392 48632.193 48632.193 -748.78389 -748.78389 18000 -12847.142 -12847.142 -12987.489 -12987.489 271.50934 271.50934 48684.259 48684.259 -1988.7875 -1988.7875 Loop time of 33.8699 on 1 procs for 1000 steps with 4000 atoms Performance: 2.551 ns/day, 9.408 hours/ns, 29.525 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.568 | 33.568 | 33.568 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093091 | 0.093091 | 0.093091 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18804 | 0.18804 | 0.18804 | 0.0 | 0.56 Other | | 0.02098 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27924e+06 ave 1.27924e+06 max 1.27924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279242 Ave neighs/atom = 319.81 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.17261345578, Press = 2.46107134951701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -12847.142 -12847.142 -12987.489 -12987.489 271.50934 271.50934 48684.259 48684.259 -1988.7875 -1988.7875 19000 -12849.939 -12849.939 -12988.249 -12988.249 267.56872 267.56872 48636.772 48636.772 -721.69129 -721.69129 Loop time of 34.3944 on 1 procs for 1000 steps with 4000 atoms Performance: 2.512 ns/day, 9.554 hours/ns, 29.075 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.071 | 34.071 | 34.071 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099001 | 0.099001 | 0.099001 | 0.0 | 0.29 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.20332 | 0.20332 | 0.20332 | 0.0 | 0.59 Other | | 0.02113 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27884e+06 ave 1.27884e+06 max 1.27884e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278836 Ave neighs/atom = 319.709 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.155311818618, Press = 2.45852688105732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -12849.939 -12849.939 -12988.249 -12988.249 267.56872 267.56872 48636.772 48636.772 -721.69129 -721.69129 20000 -12848.624 -12848.624 -12990.756 -12990.756 274.96334 274.96334 48577.558 48577.558 793.4359 793.4359 Loop time of 33.8589 on 1 procs for 1000 steps with 4000 atoms Performance: 2.552 ns/day, 9.405 hours/ns, 29.534 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.527 | 33.527 | 33.527 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076223 | 0.076223 | 0.076223 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21967 | 0.21967 | 0.21967 | 0.0 | 0.65 Other | | 0.03623 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27901e+06 ave 1.27901e+06 max 1.27901e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279010 Ave neighs/atom = 319.752 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.132727147118, Press = 3.18671788937869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -12848.624 -12848.624 -12990.756 -12990.756 274.96334 274.96334 48577.558 48577.558 793.4359 793.4359 21000 -12846.01 -12846.01 -12986.802 -12986.802 272.37245 272.37245 48593.491 48593.491 463.40028 463.40028 Loop time of 34.7711 on 1 procs for 1000 steps with 4000 atoms Performance: 2.485 ns/day, 9.659 hours/ns, 28.760 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.489 | 34.489 | 34.489 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069585 | 0.069585 | 0.069585 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.19145 | 0.19145 | 0.19145 | 0.0 | 0.55 Other | | 0.02112 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27929e+06 ave 1.27929e+06 max 1.27929e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279290 Ave neighs/atom = 319.822 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.080711009313, Press = 1.05583972206646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -12846.01 -12846.01 -12986.802 -12986.802 272.37245 272.37245 48593.491 48593.491 463.40028 463.40028 22000 -12851.185 -12851.185 -12992.704 -12992.704 273.77779 273.77779 48590.707 48590.707 363.55545 363.55545 Loop time of 35.1059 on 1 procs for 1000 steps with 4000 atoms Performance: 2.461 ns/day, 9.752 hours/ns, 28.485 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.805 | 34.805 | 34.805 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084251 | 0.084251 | 0.084251 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1952 | 0.1952 | 0.1952 | 0.0 | 0.56 Other | | 0.02111 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27918e+06 ave 1.27918e+06 max 1.27918e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279180 Ave neighs/atom = 319.795 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.061526743307, Press = -1.46401589348363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -12851.185 -12851.185 -12992.704 -12992.704 273.77779 273.77779 48590.707 48590.707 363.55545 363.55545 23000 -12847.044 -12847.044 -12988.023 -12988.023 272.73358 272.73358 48651.674 48651.674 -1217.0923 -1217.0923 Loop time of 33.418 on 1 procs for 1000 steps with 4000 atoms Performance: 2.585 ns/day, 9.283 hours/ns, 29.924 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.119 | 33.119 | 33.119 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091412 | 0.091412 | 0.091412 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.17415 | 0.17415 | 0.17415 | 0.0 | 0.52 Other | | 0.03387 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27921e+06 ave 1.27921e+06 max 1.27921e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279214 Ave neighs/atom = 319.803 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.092200389058, Press = -1.20151208671591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -12847.044 -12847.044 -12988.023 -12988.023 272.73358 272.73358 48651.674 48651.674 -1217.0923 -1217.0923 24000 -12849.997 -12849.997 -12990.111 -12990.111 271.06174 271.06174 48669.341 48669.341 -1785.9401 -1785.9401 Loop time of 33.415 on 1 procs for 1000 steps with 4000 atoms Performance: 2.586 ns/day, 9.282 hours/ns, 29.927 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.095 | 33.095 | 33.095 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068805 | 0.068805 | 0.068805 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23028 | 0.23028 | 0.23028 | 0.0 | 0.69 Other | | 0.0209 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2791e+06 ave 1.2791e+06 max 1.2791e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279100 Ave neighs/atom = 319.775 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.042436680821, Press = 0.636735870361052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -12849.997 -12849.997 -12990.111 -12990.111 271.06174 271.06174 48669.341 48669.341 -1785.9401 -1785.9401 25000 -12846.326 -12846.326 -12987.445 -12987.445 273.00396 273.00396 48627.023 48627.023 -254.12443 -254.12443 Loop time of 34.4762 on 1 procs for 1000 steps with 4000 atoms Performance: 2.506 ns/day, 9.577 hours/ns, 29.005 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.191 | 34.191 | 34.191 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083483 | 0.083483 | 0.083483 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16709 | 0.16709 | 0.16709 | 0.0 | 0.48 Other | | 0.03425 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27909e+06 ave 1.27909e+06 max 1.27909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279090 Ave neighs/atom = 319.772 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.024955134749, Press = 2.18700883937327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -12846.326 -12846.326 -12987.445 -12987.445 273.00396 273.00396 48627.023 48627.023 -254.12443 -254.12443 26000 -12845.478 -12845.478 -12988.453 -12988.453 276.5952 276.5952 48613.451 48613.451 128.2038 128.2038 Loop time of 34.0119 on 1 procs for 1000 steps with 4000 atoms Performance: 2.540 ns/day, 9.448 hours/ns, 29.401 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.713 | 33.713 | 33.713 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071593 | 0.071593 | 0.071593 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19265 | 0.19265 | 0.19265 | 0.0 | 0.57 Other | | 0.03438 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27896e+06 ave 1.27896e+06 max 1.27896e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278956 Ave neighs/atom = 319.739 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.077683960529, Press = 1.25803335304372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -12845.478 -12845.478 -12988.453 -12988.453 276.5952 276.5952 48613.451 48613.451 128.2038 128.2038 27000 -12845.686 -12845.686 -12987.628 -12987.628 274.59637 274.59637 48604.584 48604.584 460.01369 460.01369 Loop time of 33.3858 on 1 procs for 1000 steps with 4000 atoms Performance: 2.588 ns/day, 9.274 hours/ns, 29.953 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.069 | 33.069 | 33.069 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096504 | 0.096504 | 0.096504 | 0.0 | 0.29 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.19934 | 0.19934 | 0.19934 | 0.0 | 0.60 Other | | 0.02085 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27909e+06 ave 1.27909e+06 max 1.27909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279092 Ave neighs/atom = 319.773 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.110280146755, Press = 0.872002924254257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -12845.686 -12845.686 -12987.628 -12987.628 274.59637 274.59637 48604.584 48604.584 460.01369 460.01369 28000 -12848.161 -12848.161 -12989.554 -12989.554 273.53392 273.53392 48594.845 48594.845 508.05241 508.05241 Loop time of 33.4943 on 1 procs for 1000 steps with 4000 atoms Performance: 2.580 ns/day, 9.304 hours/ns, 29.856 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.239 | 33.239 | 33.239 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070828 | 0.070828 | 0.070828 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1636 | 0.1636 | 0.1636 | 0.0 | 0.49 Other | | 0.02066 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27911e+06 ave 1.27911e+06 max 1.27911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279110 Ave neighs/atom = 319.777 Neighbor list builds = 0 Dangerous builds = 0 if "${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 48611.9064146743 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0