# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.614728152751923*${_u_distance} variable latticeconst_converted equal 3.614728152751923*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61472815275192 Lattice spacing in x,y,z = 3.61473 3.61473 3.61473 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.1473 36.1473 36.1473) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000530958 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005 pair_coeff * * Cu 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 47230.9764934248 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47230.9764934248/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47230.9764934248/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47230.9764934248/(1*1*${_u_distance}) variable V0_metal equal 47230.9764934248/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47230.9764934248*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47230.9764934248 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13946.738 -13946.738 -14098.271 -14098.271 293.15 293.15 47230.976 47230.976 3426.8719 3426.8719 1000 -13781.543 -13781.543 -13937.814 -13937.814 302.3159 302.3159 48124.258 48124.258 -2190.3065 -2190.3065 Loop time of 38.9706 on 1 procs for 1000 steps with 4000 atoms Performance: 2.217 ns/day, 10.825 hours/ns, 25.660 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 | 38.442 | 38.442 | 38.442 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13371 | 0.13371 | 0.13371 | 0.0 | 0.34 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.3734 | 0.3734 | 0.3734 | 0.0 | 0.96 Other | | 0.02111 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 896000 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 Ave neighs/atom = 224 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13781.543 -13781.543 -13937.814 -13937.814 302.3159 302.3159 48124.258 48124.258 -2190.3065 -2190.3065 2000 -13796.227 -13796.227 -13945.863 -13945.863 289.48152 289.48152 47972.174 47972.174 962.45266 962.45266 Loop time of 38.7886 on 1 procs for 1000 steps with 4000 atoms Performance: 2.227 ns/day, 10.775 hours/ns, 25.781 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.231 | 38.231 | 38.231 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1136 | 0.1136 | 0.1136 | 0.0 | 0.29 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.40319 | 0.40319 | 0.40319 | 0.0 | 1.04 Other | | 0.0412 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889242 ave 889242 max 889242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889242 Ave neighs/atom = 222.31 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13796.227 -13796.227 -13945.863 -13945.863 289.48152 289.48152 47972.174 47972.174 962.45266 962.45266 3000 -13786.819 -13786.819 -13940.639 -13940.639 297.57482 297.57482 48004.569 48004.569 742.68189 742.68189 Loop time of 40.9588 on 1 procs for 1000 steps with 4000 atoms Performance: 2.109 ns/day, 11.377 hours/ns, 24.415 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.324 | 40.324 | 40.324 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22471 | 0.22471 | 0.22471 | 0.0 | 0.55 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36828 | 0.36828 | 0.36828 | 0.0 | 0.90 Other | | 0.04183 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891196 ave 891196 max 891196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891196 Ave neighs/atom = 222.799 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13786.819 -13786.819 -13940.639 -13940.639 297.57482 297.57482 48004.569 48004.569 742.68189 742.68189 4000 -13796.41 -13796.41 -13944.835 -13944.835 287.13713 287.13713 48023.015 48023.015 -461.70809 -461.70809 Loop time of 39.4722 on 1 procs for 1000 steps with 4000 atoms Performance: 2.189 ns/day, 10.964 hours/ns, 25.334 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.881 | 38.881 | 38.881 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17479 | 0.17479 | 0.17479 | 0.0 | 0.44 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.335 | 0.335 | 0.335 | 0.0 | 0.85 Other | | 0.08156 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890386 ave 890386 max 890386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890386 Ave neighs/atom = 222.596 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13796.41 -13796.41 -13944.835 -13944.835 287.13713 287.13713 48023.015 48023.015 -461.70809 -461.70809 5000 -13786.194 -13786.194 -13941.2 -13941.2 299.86879 299.86879 48029.746 48029.746 -35.910618 -35.910618 Loop time of 39.4113 on 1 procs for 1000 steps with 4000 atoms Performance: 2.192 ns/day, 10.948 hours/ns, 25.373 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.893 | 38.893 | 38.893 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15412 | 0.15412 | 0.15412 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34247 | 0.34247 | 0.34247 | 0.0 | 0.87 Other | | 0.02116 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890448 ave 890448 max 890448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890448 Ave neighs/atom = 222.612 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 295.975008273812, Press = -144.223524400941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13786.194 -13786.194 -13941.2 -13941.2 299.86879 299.86879 48029.746 48029.746 -35.910618 -35.910618 6000 -13793.848 -13793.848 -13943.43 -13943.43 289.37677 289.37677 48014.863 48014.863 25.164709 25.164709 Loop time of 44.6255 on 1 procs for 1000 steps with 4000 atoms Performance: 1.936 ns/day, 12.396 hours/ns, 22.409 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.959 | 43.959 | 43.959 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1538 | 0.1538 | 0.1538 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45092 | 0.45092 | 0.45092 | 0.0 | 1.01 Other | | 0.06154 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890226 ave 890226 max 890226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890226 Ave neighs/atom = 222.556 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.665999936608, Press = 11.640181546363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13793.848 -13793.848 -13943.43 -13943.43 289.37677 289.37677 48014.863 48014.863 25.164709 25.164709 7000 -13787.475 -13787.475 -13940.388 -13940.388 295.81934 295.81934 48050.445 48050.445 -530.95826 -530.95826 Loop time of 45.5666 on 1 procs for 1000 steps with 4000 atoms Performance: 1.896 ns/day, 12.657 hours/ns, 21.946 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.964 | 44.964 | 44.964 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15351 | 0.15351 | 0.15351 | 0.0 | 0.34 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.4075 | 0.4075 | 0.4075 | 0.0 | 0.89 Other | | 0.04112 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890594 ave 890594 max 890594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890594 Ave neighs/atom = 222.649 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.268209798649, Press = -25.2126169666381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13787.475 -13787.475 -13940.388 -13940.388 295.81934 295.81934 48050.445 48050.445 -530.95826 -530.95826 8000 -13793.895 -13793.895 -13943.947 -13943.947 290.28548 290.28548 47956.559 47956.559 1637.0527 1637.0527 Loop time of 45.6852 on 1 procs for 1000 steps with 4000 atoms Performance: 1.891 ns/day, 12.690 hours/ns, 21.889 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.96 | 44.96 | 44.96 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13526 | 0.13526 | 0.13526 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.52831 | 0.52831 | 0.52831 | 0.0 | 1.16 Other | | 0.06133 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890238 ave 890238 max 890238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890238 Ave neighs/atom = 222.56 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.301604375345, Press = 21.018556888476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13793.895 -13793.895 -13943.947 -13943.947 290.28548 290.28548 47956.559 47956.559 1637.0527 1637.0527 9000 -13786.158 -13786.158 -13938.772 -13938.772 295.24239 295.24239 48088.075 48088.075 -1412.3534 -1412.3534 Loop time of 44.6414 on 1 procs for 1000 steps with 4000 atoms Performance: 1.935 ns/day, 12.400 hours/ns, 22.401 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.99 | 43.99 | 43.99 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17404 | 0.17404 | 0.17404 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45557 | 0.45557 | 0.45557 | 0.0 | 1.02 Other | | 0.02159 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891400 ave 891400 max 891400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891400 Ave neighs/atom = 222.85 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.350789307398, Press = -8.79331590340551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13786.158 -13786.158 -13938.772 -13938.772 295.24239 295.24239 48088.075 48088.075 -1412.3534 -1412.3534 10000 -13790.571 -13790.571 -13944.72 -13944.72 298.21247 298.21247 48013.047 48013.047 -17.272185 -17.272185 Loop time of 43.3174 on 1 procs for 1000 steps with 4000 atoms Performance: 1.995 ns/day, 12.033 hours/ns, 23.085 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.684 | 42.684 | 42.684 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14402 | 0.14402 | 0.14402 | 0.0 | 0.33 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.42837 | 0.42837 | 0.42837 | 0.0 | 0.99 Other | | 0.06119 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889366 ave 889366 max 889366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889366 Ave neighs/atom = 222.341 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.624200431726, Press = 0.0604273978577967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13790.571 -13790.571 -13944.72 -13944.72 298.21247 298.21247 48013.047 48013.047 -17.272185 -17.272185 11000 -13790.278 -13790.278 -13942.506 -13942.506 294.49616 294.49616 47999.956 47999.956 632.84986 632.84986 Loop time of 43.4878 on 1 procs for 1000 steps with 4000 atoms Performance: 1.987 ns/day, 12.080 hours/ns, 22.995 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.724 | 42.724 | 42.724 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19182 | 0.19182 | 0.19182 | 0.0 | 0.44 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.49991 | 0.49991 | 0.49991 | 0.0 | 1.15 Other | | 0.07182 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890680 ave 890680 max 890680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890680 Ave neighs/atom = 222.67 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.629078470896, Press = -0.748105616246299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13790.278 -13790.278 -13942.506 -13942.506 294.49616 294.49616 47999.956 47999.956 632.84986 632.84986 12000 -13792.549 -13792.549 -13942.453 -13942.453 290.00089 290.00089 48028.492 48028.492 -278.87972 -278.87972 Loop time of 41.5888 on 1 procs for 1000 steps with 4000 atoms Performance: 2.077 ns/day, 11.552 hours/ns, 24.045 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.055 | 41.055 | 41.055 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1639 | 0.1639 | 0.1639 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34848 | 0.34848 | 0.34848 | 0.0 | 0.84 Other | | 0.02138 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890740 ave 890740 max 890740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890740 Ave neighs/atom = 222.685 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.686632992679, Press = 0.554185244188481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13792.549 -13792.549 -13942.453 -13942.453 290.00089 290.00089 48028.492 48028.492 -278.87972 -278.87972 13000 -13790.983 -13790.983 -13944.823 -13944.823 297.61272 297.61272 48017.63 48017.63 -139.4765 -139.4765 Loop time of 39.4137 on 1 procs for 1000 steps with 4000 atoms Performance: 2.192 ns/day, 10.948 hours/ns, 25.372 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.86 | 38.86 | 38.86 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093824 | 0.093824 | 0.093824 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40874 | 0.40874 | 0.40874 | 0.0 | 1.04 Other | | 0.05111 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890402 ave 890402 max 890402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890402 Ave neighs/atom = 222.601 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.744277152621, Press = -4.09399588987881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13790.983 -13790.983 -13944.823 -13944.823 297.61272 297.61272 48017.63 48017.63 -139.4765 -139.4765 14000 -13792.373 -13792.373 -13942.402 -13942.402 290.24202 290.24202 47998.993 47998.993 575.11757 575.11757 Loop time of 37.9828 on 1 procs for 1000 steps with 4000 atoms Performance: 2.275 ns/day, 10.551 hours/ns, 26.328 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.499 | 37.499 | 37.499 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073711 | 0.073711 | 0.073711 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38856 | 0.38856 | 0.38856 | 0.0 | 1.02 Other | | 0.02142 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890546 ave 890546 max 890546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890546 Ave neighs/atom = 222.637 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.673170402093, Press = 4.30184062317454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13792.373 -13792.373 -13942.402 -13942.402 290.24202 290.24202 47998.993 47998.993 575.11757 575.11757 15000 -13788.607 -13788.607 -13940.41 -13940.41 293.67464 293.67464 48037.569 48037.569 -223.7321 -223.7321 Loop time of 37.7474 on 1 procs for 1000 steps with 4000 atoms Performance: 2.289 ns/day, 10.485 hours/ns, 26.492 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.354 | 37.354 | 37.354 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073879 | 0.073879 | 0.073879 | 0.0 | 0.20 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.27816 | 0.27816 | 0.27816 | 0.0 | 0.74 Other | | 0.04123 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890410 ave 890410 max 890410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890410 Ave neighs/atom = 222.602 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.566803384512, Press = -5.59388935053328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13788.607 -13788.607 -13940.41 -13940.41 293.67464 293.67464 48037.569 48037.569 -223.7321 -223.7321 16000 -13790.852 -13790.852 -13943.44 -13943.44 295.19255 295.19255 48004.714 48004.714 391.95664 391.95664 Loop time of 35.9595 on 1 procs for 1000 steps with 4000 atoms Performance: 2.403 ns/day, 9.989 hours/ns, 27.809 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.447 | 35.447 | 35.447 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1139 | 0.1139 | 0.1139 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35757 | 0.35757 | 0.35757 | 0.0 | 0.99 Other | | 0.04121 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890472 ave 890472 max 890472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890472 Ave neighs/atom = 222.618 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.519999887206, Press = 2.89150988340839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13790.852 -13790.852 -13943.44 -13943.44 295.19255 295.19255 48004.714 48004.714 391.95664 391.95664 17000 -13788.137 -13788.137 -13938.702 -13938.702 291.27874 291.27874 48058.461 48058.461 -588.68326 -588.68326 Loop time of 37.4809 on 1 procs for 1000 steps with 4000 atoms Performance: 2.305 ns/day, 10.411 hours/ns, 26.680 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.958 | 36.958 | 36.958 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13387 | 0.13387 | 0.13387 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34774 | 0.34774 | 0.34774 | 0.0 | 0.93 Other | | 0.04132 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890554 ave 890554 max 890554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890554 Ave neighs/atom = 222.638 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.631750762013, Press = -3.03229051227274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13788.137 -13788.137 -13938.702 -13938.702 291.27874 291.27874 48058.461 48058.461 -588.68326 -588.68326 18000 -13792.114 -13792.114 -13945.23 -13945.23 296.21233 296.21233 47950.983 47950.983 1655.7349 1655.7349 Loop time of 38.8999 on 1 procs for 1000 steps with 4000 atoms Performance: 2.221 ns/day, 10.806 hours/ns, 25.707 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.35 | 38.35 | 38.35 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17336 | 0.17336 | 0.17336 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35531 | 0.35531 | 0.35531 | 0.0 | 0.91 Other | | 0.02129 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889838 ave 889838 max 889838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889838 Ave neighs/atom = 222.459 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.592894081061, Press = -0.64049527998932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13792.114 -13792.114 -13945.23 -13945.23 296.21233 296.21233 47950.983 47950.983 1655.7349 1655.7349 19000 -13787.624 -13787.624 -13939.965 -13939.965 294.71383 294.71383 48103.008 48103.008 -1977.5274 -1977.5274 Loop time of 34.1965 on 1 procs for 1000 steps with 4000 atoms Performance: 2.527 ns/day, 9.499 hours/ns, 29.243 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.723 | 33.723 | 33.723 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11429 | 0.11429 | 0.11429 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3274 | 0.3274 | 0.3274 | 0.0 | 0.96 Other | | 0.03183 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891368 ave 891368 max 891368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891368 Ave neighs/atom = 222.842 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.662762292303, Press = -0.366784480666789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13787.624 -13787.624 -13939.965 -13939.965 294.71383 294.71383 48103.008 48103.008 -1977.5274 -1977.5274 20000 -13791.912 -13791.912 -13944.992 -13944.992 296.14378 296.14378 47976.52 47976.52 949.27885 949.27885 Loop time of 33.4452 on 1 procs for 1000 steps with 4000 atoms Performance: 2.583 ns/day, 9.290 hours/ns, 29.900 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.944 | 32.944 | 32.944 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17362 | 0.17362 | 0.17362 | 0.0 | 0.52 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28632 | 0.28632 | 0.28632 | 0.0 | 0.86 Other | | 0.04118 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889592 ave 889592 max 889592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889592 Ave neighs/atom = 222.398 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.618391271637, Press = -2.40172759124299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13791.912 -13791.912 -13944.992 -13944.992 296.14378 296.14378 47976.52 47976.52 949.27885 949.27885 21000 -13791.095 -13791.095 -13941.776 -13941.776 291.50137 291.50137 48028.82 48028.82 -145.01955 -145.01955 Loop time of 32.6858 on 1 procs for 1000 steps with 4000 atoms Performance: 2.643 ns/day, 9.079 hours/ns, 30.594 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.164 | 32.164 | 32.164 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05347 | 0.05347 | 0.05347 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40746 | 0.40746 | 0.40746 | 0.0 | 1.25 Other | | 0.06106 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 891110 ave 891110 max 891110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 891110 Ave neighs/atom = 222.778 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.646749607389, Press = 1.30747025764096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13791.095 -13791.095 -13941.776 -13941.776 291.50137 291.50137 48028.82 48028.82 -145.01955 -145.01955 22000 -13790.313 -13790.313 -13941.131 -13941.131 291.76764 291.76764 48021.542 48021.542 79.047781 79.047781 Loop time of 39.7106 on 1 procs for 1000 steps with 4000 atoms Performance: 2.176 ns/day, 11.031 hours/ns, 25.182 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.297 | 39.297 | 39.297 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093231 | 0.093231 | 0.093231 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29854 | 0.29854 | 0.29854 | 0.0 | 0.75 Other | | 0.02127 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890126 ave 890126 max 890126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890126 Ave neighs/atom = 222.531 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.602912675508, Press = -1.07911445900918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13790.313 -13790.313 -13941.131 -13941.131 291.76764 291.76764 48021.542 48021.542 79.047781 79.047781 23000 -13786.92 -13786.92 -13939.961 -13939.961 296.06728 296.06728 48022.325 48022.325 326.45582 326.45582 Loop time of 40.3344 on 1 procs for 1000 steps with 4000 atoms Performance: 2.142 ns/day, 11.204 hours/ns, 24.793 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.93 | 39.93 | 39.93 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053078 | 0.053078 | 0.053078 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30977 | 0.30977 | 0.30977 | 0.0 | 0.77 Other | | 0.04113 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890198 ave 890198 max 890198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890198 Ave neighs/atom = 222.549 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.660712437471, Press = -0.596659526239887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13786.92 -13786.92 -13939.961 -13939.961 296.06728 296.06728 48022.325 48022.325 326.45582 326.45582 24000 -13790.207 -13790.207 -13940.133 -13940.133 290.04278 290.04278 48010.857 48010.857 544.71292 544.71292 Loop time of 39.3945 on 1 procs for 1000 steps with 4000 atoms Performance: 2.193 ns/day, 10.943 hours/ns, 25.384 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.973 | 38.973 | 38.973 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084467 | 0.084467 | 0.084467 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31615 | 0.31615 | 0.31615 | 0.0 | 0.80 Other | | 0.02116 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890340 ave 890340 max 890340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890340 Ave neighs/atom = 222.585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.643836232638, Press = 2.44708554692067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13790.207 -13790.207 -13940.133 -13940.133 290.04278 290.04278 48010.857 48010.857 544.71292 544.71292 25000 -13791.969 -13791.969 -13940.142 -13940.142 286.65202 286.65202 48059.175 48059.175 -856.93578 -856.93578 Loop time of 39.7773 on 1 procs for 1000 steps with 4000 atoms Performance: 2.172 ns/day, 11.049 hours/ns, 25.140 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.175 | 39.175 | 39.175 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14383 | 0.14383 | 0.14383 | 0.0 | 0.36 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.39673 | 0.39673 | 0.39673 | 0.0 | 1.00 Other | | 0.06123 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890628 ave 890628 max 890628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890628 Ave neighs/atom = 222.657 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.633319846424, Press = -2.61800495040387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13791.969 -13791.969 -13940.142 -13940.142 286.65202 286.65202 48059.175 48059.175 -856.93578 -856.93578 26000 -13783.986 -13783.986 -13939.731 -13939.731 301.30038 301.30038 48042.024 48042.024 -150.45888 -150.45888 Loop time of 38.9303 on 1 procs for 1000 steps with 4000 atoms Performance: 2.219 ns/day, 10.814 hours/ns, 25.687 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.356 | 38.356 | 38.356 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13384 | 0.13384 | 0.13384 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37835 | 0.37835 | 0.37835 | 0.0 | 0.97 Other | | 0.06179 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889938 ave 889938 max 889938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889938 Ave neighs/atom = 222.484 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.685449760324, Press = 0.232827929088339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13783.986 -13783.986 -13939.731 -13939.731 301.30038 301.30038 48042.024 48042.024 -150.45888 -150.45888 27000 -13793.724 -13793.724 -13944.009 -13944.009 290.73697 290.73697 47992.738 47992.738 596.72458 596.72458 Loop time of 37.5002 on 1 procs for 1000 steps with 4000 atoms Performance: 2.304 ns/day, 10.417 hours/ns, 26.667 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.029 | 37.029 | 37.029 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11342 | 0.11342 | 0.11342 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29627 | 0.29627 | 0.29627 | 0.0 | 0.79 Other | | 0.06098 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890198 ave 890198 max 890198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890198 Ave neighs/atom = 222.549 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.70014962788, Press = -1.74505766364378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13793.724 -13793.724 -13944.009 -13944.009 290.73697 290.73697 47992.738 47992.738 596.72458 596.72458 28000 -13787.701 -13787.701 -13939.68 -13939.68 294.01322 294.01322 48064.976 48064.976 -856.25668 -856.25668 Loop time of 38.8406 on 1 procs for 1000 steps with 4000 atoms Performance: 2.224 ns/day, 10.789 hours/ns, 25.746 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.328 | 38.328 | 38.328 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10339 | 0.10339 | 0.10339 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38754 | 0.38754 | 0.38754 | 0.0 | 1.00 Other | | 0.02121 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890844 ave 890844 max 890844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890844 Ave neighs/atom = 222.711 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.697755606262, Press = 0.563937028760024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13787.701 -13787.701 -13939.68 -13939.68 294.01322 294.01322 48064.976 48064.976 -856.25668 -856.25668 29000 -13795.862 -13795.862 -13944.059 -13944.059 286.69874 286.69874 48012.435 48012.435 -32.279296 -32.279296 Loop time of 37.5094 on 1 procs for 1000 steps with 4000 atoms Performance: 2.303 ns/day, 10.419 hours/ns, 26.660 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.079 | 37.079 | 37.079 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073291 | 0.073291 | 0.073291 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31643 | 0.31643 | 0.31643 | 0.0 | 0.84 Other | | 0.04105 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889866 ave 889866 max 889866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889866 Ave neighs/atom = 222.466 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.610058320712, Press = -1.38162662031373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13795.862 -13795.862 -13944.059 -13944.059 286.69874 286.69874 48012.435 48012.435 -32.279296 -32.279296 30000 -13790.356 -13790.356 -13942.709 -13942.709 294.73684 294.73684 48001.114 48001.114 532.18085 532.18085 Loop time of 37.7212 on 1 procs for 1000 steps with 4000 atoms Performance: 2.290 ns/day, 10.478 hours/ns, 26.510 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.229 | 37.229 | 37.229 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093629 | 0.093629 | 0.093629 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37734 | 0.37734 | 0.37734 | 0.0 | 1.00 Other | | 0.02127 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890472 ave 890472 max 890472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890472 Ave neighs/atom = 222.618 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.553620090123, Press = -0.452054615136181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13790.356 -13790.356 -13942.709 -13942.709 294.73684 294.73684 48001.114 48001.114 532.18085 532.18085 31000 -13790.605 -13790.605 -13941.828 -13941.828 292.55244 292.55244 48042.642 48042.642 -587.01702 -587.01702 Loop time of 33.2063 on 1 procs for 1000 steps with 4000 atoms Performance: 2.602 ns/day, 9.224 hours/ns, 30.115 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.784 | 32.784 | 32.784 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13364 | 0.13364 | 0.13364 | 0.0 | 0.40 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26711 | 0.26711 | 0.26711 | 0.0 | 0.80 Other | | 0.02103 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890692 ave 890692 max 890692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890692 Ave neighs/atom = 222.673 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.473908964288, Press = -0.135633533559916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13790.605 -13790.605 -13941.828 -13941.828 292.55244 292.55244 48042.642 48042.642 -587.01702 -587.01702 32000 -13790.994 -13790.994 -13943.156 -13943.156 294.3661 294.3661 48021.564 48021.564 -100.69484 -100.69484 Loop time of 29.1128 on 1 procs for 1000 steps with 4000 atoms Performance: 2.968 ns/day, 8.087 hours/ns, 34.349 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.73 | 28.73 | 28.73 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093268 | 0.093268 | 0.093268 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22749 | 0.22749 | 0.22749 | 0.0 | 0.78 Other | | 0.06169 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890140 ave 890140 max 890140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890140 Ave neighs/atom = 222.535 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.45035334709, Press = -1.59201239054081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13790.994 -13790.994 -13943.156 -13943.156 294.3661 294.3661 48021.564 48021.564 -100.69484 -100.69484 33000 -13791.177 -13791.177 -13941.338 -13941.338 290.4951 290.4951 48005.416 48005.416 555.17465 555.17465 Loop time of 29.5854 on 1 procs for 1000 steps with 4000 atoms Performance: 2.920 ns/day, 8.218 hours/ns, 33.800 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.085 | 29.085 | 29.085 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11335 | 0.11335 | 0.11335 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34595 | 0.34595 | 0.34595 | 0.0 | 1.17 Other | | 0.04085 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890254 ave 890254 max 890254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890254 Ave neighs/atom = 222.564 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.386680893965, Press = 2.28446907518738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13791.177 -13791.177 -13941.338 -13941.338 290.4951 290.4951 48005.416 48005.416 555.17465 555.17465 34000 -13793.15 -13793.15 -13942.51 -13942.51 288.94685 288.94685 48032.691 48032.691 -433.74596 -433.74596 Loop time of 32.9639 on 1 procs for 1000 steps with 4000 atoms Performance: 2.621 ns/day, 9.157 hours/ns, 30.336 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.552 | 32.552 | 32.552 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1038 | 0.1038 | 0.1038 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26634 | 0.26634 | 0.26634 | 0.0 | 0.81 Other | | 0.04137 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890636 ave 890636 max 890636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890636 Ave neighs/atom = 222.659 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.381867254309, Press = -2.43996611648158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13793.15 -13793.15 -13942.51 -13942.51 288.94685 288.94685 48032.691 48032.691 -433.74596 -433.74596 35000 -13790.891 -13790.891 -13942.521 -13942.521 293.3387 293.3387 47984.333 47984.333 1026.2953 1026.2953 Loop time of 32.2309 on 1 procs for 1000 steps with 4000 atoms Performance: 2.681 ns/day, 8.953 hours/ns, 31.026 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.78 | 31.78 | 31.78 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11355 | 0.11355 | 0.11355 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31617 | 0.31617 | 0.31617 | 0.0 | 0.98 Other | | 0.02097 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890278 ave 890278 max 890278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890278 Ave neighs/atom = 222.57 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.3922320518, Press = 0.650475311557013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13790.891 -13790.891 -13942.521 -13942.521 293.3387 293.3387 47984.333 47984.333 1026.2953 1026.2953 36000 -13786.974 -13786.974 -13938.44 -13938.44 293.02178 293.02178 48077.035 48077.035 -1081.2694 -1081.2694 Loop time of 30.2375 on 1 procs for 1000 steps with 4000 atoms Performance: 2.857 ns/day, 8.399 hours/ns, 33.072 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.877 | 29.877 | 29.877 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073602 | 0.073602 | 0.073602 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2458 | 0.2458 | 0.2458 | 0.0 | 0.81 Other | | 0.04143 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890914 ave 890914 max 890914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890914 Ave neighs/atom = 222.728 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.456819831178, Press = -0.339358923967308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13786.974 -13786.974 -13938.44 -13938.44 293.02178 293.02178 48077.035 48077.035 -1081.2694 -1081.2694 37000 -13794.072 -13794.072 -13945.777 -13945.777 293.48334 293.48334 47998.794 47998.794 227.63631 227.63631 Loop time of 28.4212 on 1 procs for 1000 steps with 4000 atoms Performance: 3.040 ns/day, 7.895 hours/ns, 35.185 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.062 | 28.062 | 28.062 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093292 | 0.093292 | 0.093292 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24484 | 0.24484 | 0.24484 | 0.0 | 0.86 Other | | 0.02098 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 889702 ave 889702 max 889702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 889702 Ave neighs/atom = 222.425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.464057709163, Press = 0.0437758568364298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13794.072 -13794.072 -13945.777 -13945.777 293.48334 293.48334 47998.794 47998.794 227.63631 227.63631 38000 -13791.225 -13791.225 -13941.221 -13941.221 290.17627 290.17627 48027.308 48027.308 -62.637757 -62.637757 Loop time of 28.683 on 1 procs for 1000 steps with 4000 atoms Performance: 3.012 ns/day, 7.967 hours/ns, 34.864 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.343 | 28.343 | 28.343 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073611 | 0.073611 | 0.073611 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24489 | 0.24489 | 0.24489 | 0.0 | 0.85 Other | | 0.02109 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890934 ave 890934 max 890934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890934 Ave neighs/atom = 222.733 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.444842377379, Press = 0.327024451369359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13791.225 -13791.225 -13941.221 -13941.221 290.17627 290.17627 48027.308 48027.308 -62.637757 -62.637757 39000 -13792.196 -13792.196 -13943.196 -13943.196 292.12041 292.12041 48011.212 48011.212 176.04118 176.04118 Loop time of 29.6903 on 1 procs for 1000 steps with 4000 atoms Performance: 2.910 ns/day, 8.247 hours/ns, 33.681 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.237 | 29.237 | 29.237 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093192 | 0.093192 | 0.093192 | 0.0 | 0.31 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.31914 | 0.31914 | 0.31914 | 0.0 | 1.07 Other | | 0.04105 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890350 ave 890350 max 890350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890350 Ave neighs/atom = 222.588 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.419086466048, Press = -0.63739208249909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13792.196 -13792.196 -13943.196 -13943.196 292.12041 292.12041 48011.212 48011.212 176.04118 176.04118 40000 -13785.07 -13785.07 -13939.127 -13939.127 298.03273 298.03273 48044.486 48044.486 -211.15292 -211.15292 Loop time of 26.6566 on 1 procs for 1000 steps with 4000 atoms Performance: 3.241 ns/day, 7.405 hours/ns, 37.514 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.237 | 26.237 | 26.237 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11327 | 0.11327 | 0.11327 | 0.0 | 0.42 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26518 | 0.26518 | 0.26518 | 0.0 | 0.99 Other | | 0.04111 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890660 ave 890660 max 890660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890660 Ave neighs/atom = 222.665 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.436348686462, Press = 0.872217157885606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13785.07 -13785.07 -13939.127 -13939.127 298.03273 298.03273 48044.486 48044.486 -211.15292 -211.15292 41000 -13791.545 -13791.545 -13942.558 -13942.558 292.14563 292.14563 48021.088 48021.088 -81.345427 -81.345427 Loop time of 27.3483 on 1 procs for 1000 steps with 4000 atoms Performance: 3.159 ns/day, 7.597 hours/ns, 36.565 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.966 | 26.966 | 26.966 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073448 | 0.073448 | 0.073448 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26736 | 0.26736 | 0.26736 | 0.0 | 0.98 Other | | 0.04101 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890330 ave 890330 max 890330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890330 Ave neighs/atom = 222.583 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.424319655449, Press = -1.99532445196464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13791.545 -13791.545 -13942.558 -13942.558 292.14563 292.14563 48021.088 48021.088 -81.345427 -81.345427 42000 -13790.375 -13790.375 -13938.647 -13938.647 286.84142 286.84142 47991.835 47991.835 1195.7951 1195.7951 Loop time of 24.6455 on 1 procs for 1000 steps with 4000 atoms Performance: 3.506 ns/day, 6.846 hours/ns, 40.575 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.365 | 24.365 | 24.365 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074303 | 0.074303 | 0.074303 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18527 | 0.18527 | 0.18527 | 0.0 | 0.75 Other | | 0.02102 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890596 ave 890596 max 890596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890596 Ave neighs/atom = 222.649 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.40694401592, Press = 1.67157463941685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13790.375 -13790.375 -13938.647 -13938.647 286.84142 286.84142 47991.835 47991.835 1195.7951 1195.7951 43000 -13792.012 -13792.012 -13941.309 -13941.309 288.82454 288.82454 48031.748 48031.748 -214.94871 -214.94871 Loop time of 23.6285 on 1 procs for 1000 steps with 4000 atoms Performance: 3.657 ns/day, 6.563 hours/ns, 42.322 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.271 | 23.271 | 23.271 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053055 | 0.053055 | 0.053055 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24368 | 0.24368 | 0.24368 | 0.0 | 1.03 Other | | 0.06086 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890640 ave 890640 max 890640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890640 Ave neighs/atom = 222.66 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.378546478786, Press = -0.608765715540319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13792.012 -13792.012 -13941.309 -13941.309 288.82454 288.82454 48031.748 48031.748 -214.94871 -214.94871 44000 -13792.799 -13792.799 -13943.034 -13943.034 290.6397 290.6397 48026.637 48026.637 -289.18442 -289.18442 Loop time of 22.1344 on 1 procs for 1000 steps with 4000 atoms Performance: 3.903 ns/day, 6.148 hours/ns, 45.179 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.775 | 21.775 | 21.775 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073622 | 0.073622 | 0.073622 | 0.0 | 0.33 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.2644 | 0.2644 | 0.2644 | 0.0 | 1.19 Other | | 0.02096 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890044 ave 890044 max 890044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890044 Ave neighs/atom = 222.511 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.366106842823, Press = -0.15777156812448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13792.799 -13792.799 -13943.034 -13943.034 290.6397 290.6397 48026.637 48026.637 -289.18442 -289.18442 45000 -13789.832 -13789.832 -13942.24 -13942.24 294.84259 294.84259 47987.55 47987.55 982.72525 982.72525 Loop time of 21.8913 on 1 procs for 1000 steps with 4000 atoms Performance: 3.947 ns/day, 6.081 hours/ns, 45.680 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.544 | 21.544 | 21.544 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073025 | 0.073025 | 0.073025 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25302 | 0.25302 | 0.25302 | 0.0 | 1.16 Other | | 0.02096 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 890394 ave 890394 max 890394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890394 Ave neighs/atom = 222.599 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 48021.2801644547 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0