# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.653344042599202*${_u_distance} variable latticeconst_converted equal 3.653344042599202*1 lattice fcc ${latticeconst_converted} lattice fcc 3.6533440425992 Lattice spacing in x,y,z = 3.65334 3.65334 3.65334 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.5334 36.5334 36.5334) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.020488 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cu__MO_673777079812_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) 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 48760.9005096776 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48760.9005096776/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48760.9005096776/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 48760.9005096776/(1*1*${_u_distance}) variable V0_metal equal 48760.9005096776/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 48760.9005096776*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 48760.9005096776 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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 -12945.224 -12945.224 -13096.756 -13096.756 293.15 293.15 48760.901 48760.901 3319.36 3319.36 1000 -12781.903 -12781.903 -12940.466 -12940.466 306.75033 306.75033 49017.607 49017.607 660.6328 660.6328 Loop time of 30.3735 on 1 procs for 1000 steps with 4000 atoms Performance: 2.845 ns/day, 8.437 hours/ns, 32.923 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.824 | 29.824 | 29.824 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16098 | 0.16098 | 0.16098 | 0.0 | 0.53 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.36757 | 0.36757 | 0.36757 | 0.0 | 1.21 Other | | 0.0205 | | | 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12781.903 -12781.903 -12940.466 -12940.466 306.75033 306.75033 49017.607 49017.607 660.6328 660.6328 2000 -12793.811 -12793.811 -12940.12 -12940.12 283.04493 283.04493 49029.422 49029.422 -162.70525 -162.70525 Loop time of 30.5508 on 1 procs for 1000 steps with 4000 atoms Performance: 2.828 ns/day, 8.486 hours/ns, 32.732 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.046 | 30.046 | 30.046 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11067 | 0.11067 | 0.11067 | 0.0 | 0.36 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.31309 | 0.31309 | 0.31309 | 0.0 | 1.02 Other | | 0.08066 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894990 ave 894990 max 894990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894990 Ave neighs/atom = 223.748 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12793.811 -12793.811 -12940.12 -12940.12 283.04493 283.04493 49029.422 49029.422 -162.70525 -162.70525 3000 -12791.799 -12791.799 -12942.57 -12942.57 291.67743 291.67743 49049.942 49049.942 -502.69782 -502.69782 Loop time of 31.4872 on 1 procs for 1000 steps with 4000 atoms Performance: 2.744 ns/day, 8.746 hours/ns, 31.759 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.125 | 31.125 | 31.125 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070351 | 0.070351 | 0.070351 | 0.0 | 0.22 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.27172 | 0.27172 | 0.27172 | 0.0 | 0.86 Other | | 0.02053 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894934 ave 894934 max 894934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894934 Ave neighs/atom = 223.733 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -12791.799 -12791.799 -12942.57 -12942.57 291.67743 291.67743 49049.942 49049.942 -502.69782 -502.69782 4000 -12789.657 -12789.657 -12940.079 -12940.079 291.00165 291.00165 49063.543 49063.543 -837.3056 -837.3056 Loop time of 29.1271 on 1 procs for 1000 steps with 4000 atoms Performance: 2.966 ns/day, 8.091 hours/ns, 34.332 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.703 | 28.703 | 28.703 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13112 | 0.13112 | 0.13112 | 0.0 | 0.45 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.25231 | 0.25231 | 0.25231 | 0.0 | 0.87 Other | | 0.04053 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894758 ave 894758 max 894758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894758 Ave neighs/atom = 223.69 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -12789.657 -12789.657 -12940.079 -12940.079 291.00165 291.00165 49063.543 49063.543 -837.3056 -837.3056 5000 -12792.693 -12792.693 -12943.455 -12943.455 291.65933 291.65933 49125.302 49125.302 -2364.9287 -2364.9287 Loop time of 29.0851 on 1 procs for 1000 steps with 4000 atoms Performance: 2.971 ns/day, 8.079 hours/ns, 34.382 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.561 | 28.561 | 28.561 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16093 | 0.16093 | 0.16093 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3423 | 0.3423 | 0.3423 | 0.0 | 1.18 Other | | 0.02038 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894532 ave 894532 max 894532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894532 Ave neighs/atom = 223.633 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.105327888643, Press = -109.267911446408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -12792.693 -12792.693 -12943.455 -12943.455 291.65933 291.65933 49125.302 49125.302 -2364.9287 -2364.9287 6000 -12787.865 -12787.865 -12941.679 -12941.679 297.56388 297.56388 49095.395 49095.395 -1598.5468 -1598.5468 Loop time of 30.3951 on 1 procs for 1000 steps with 4000 atoms Performance: 2.843 ns/day, 8.443 hours/ns, 32.900 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.725 | 29.725 | 29.725 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17168 | 0.17168 | 0.17168 | 0.0 | 0.56 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43784 | 0.43784 | 0.43784 | 0.0 | 1.44 Other | | 0.06068 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894292 ave 894292 max 894292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894292 Ave neighs/atom = 223.573 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.600877373676, Press = -18.3037389205929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -12787.865 -12787.865 -12941.679 -12941.679 297.56388 297.56388 49095.395 49095.395 -1598.5468 -1598.5468 7000 -12794.001 -12794.001 -12942.956 -12942.956 288.16356 288.16356 49069.521 49069.521 -1079.6273 -1079.6273 Loop time of 27.8315 on 1 procs for 1000 steps with 4000 atoms Performance: 3.104 ns/day, 7.731 hours/ns, 35.930 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.375 | 27.375 | 27.375 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12035 | 0.12035 | 0.12035 | 0.0 | 0.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29564 | 0.29564 | 0.29564 | 0.0 | 1.06 Other | | 0.04038 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894452 ave 894452 max 894452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894452 Ave neighs/atom = 223.613 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.954085869814, Press = -10.4460306761196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -12794.001 -12794.001 -12942.956 -12942.956 288.16356 288.16356 49069.521 49069.521 -1079.6273 -1079.6273 8000 -12790.331 -12790.331 -12942.891 -12942.891 295.13743 295.13743 49048.856 49048.856 -518.29586 -518.29586 Loop time of 27.3689 on 1 procs for 1000 steps with 4000 atoms Performance: 3.157 ns/day, 7.602 hours/ns, 36.538 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.948 | 26.948 | 26.948 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10398 | 0.10398 | 0.10398 | 0.0 | 0.38 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27669 | 0.27669 | 0.27669 | 0.0 | 1.01 Other | | 0.04039 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894866 ave 894866 max 894866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894866 Ave neighs/atom = 223.716 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.84893995987, Press = -10.8379687046187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -12790.331 -12790.331 -12942.891 -12942.891 295.13743 295.13743 49048.856 49048.856 -518.29586 -518.29586 9000 -12789.61 -12789.61 -12942.393 -12942.393 295.56935 295.56935 49034.47 49034.47 -100.06567 -100.06567 Loop time of 27.3344 on 1 procs for 1000 steps with 4000 atoms Performance: 3.161 ns/day, 7.593 hours/ns, 36.584 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.945 | 26.945 | 26.945 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0908 | 0.0908 | 0.0908 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25792 | 0.25792 | 0.25792 | 0.0 | 0.94 Other | | 0.04073 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894676 ave 894676 max 894676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894676 Ave neighs/atom = 223.669 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.59764600621, Press = -8.64343217015959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -12789.61 -12789.61 -12942.393 -12942.393 295.56935 295.56935 49034.47 49034.47 -100.06567 -100.06567 10000 -12793.019 -12793.019 -12943.114 -12943.114 290.36902 290.36902 48997.242 48997.242 561.3884 561.3884 Loop time of 26.4713 on 1 procs for 1000 steps with 4000 atoms Performance: 3.264 ns/day, 7.353 hours/ns, 37.777 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.025 | 26.025 | 26.025 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070243 | 0.070243 | 0.070243 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33522 | 0.33522 | 0.33522 | 0.0 | 1.27 Other | | 0.04028 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894950 ave 894950 max 894950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894950 Ave neighs/atom = 223.738 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.726260025125, Press = -7.42346090409193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -12793.019 -12793.019 -12943.114 -12943.114 290.36902 290.36902 48997.242 48997.242 561.3884 561.3884 11000 -12789.301 -12789.301 -12940.906 -12940.906 293.2895 293.2895 48971.287 48971.287 1368.4785 1368.4785 Loop time of 26.3999 on 1 procs for 1000 steps with 4000 atoms Performance: 3.273 ns/day, 7.333 hours/ns, 37.879 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.96 | 25.96 | 25.96 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060457 | 0.060457 | 0.060457 | 0.0 | 0.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.33935 | 0.33935 | 0.33935 | 0.0 | 1.29 Other | | 0.04046 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895086 ave 895086 max 895086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895086 Ave neighs/atom = 223.772 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.032318850542, Press = -3.87312581914372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -12789.301 -12789.301 -12940.906 -12940.906 293.2895 293.2895 48971.287 48971.287 1368.4785 1368.4785 12000 -12790.853 -12790.853 -12942.517 -12942.517 293.40344 293.40344 48962.036 48962.036 1517.0288 1517.0288 Loop time of 26.6246 on 1 procs for 1000 steps with 4000 atoms Performance: 3.245 ns/day, 7.396 hours/ns, 37.559 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.076 | 26.076 | 26.076 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13064 | 0.13064 | 0.13064 | 0.0 | 0.49 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37733 | 0.37733 | 0.37733 | 0.0 | 1.42 Other | | 0.04071 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895356 ave 895356 max 895356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895356 Ave neighs/atom = 223.839 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.141393687023, Press = -1.95940718531793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -12790.853 -12790.853 -12942.517 -12942.517 293.40344 293.40344 48962.036 48962.036 1517.0288 1517.0288 13000 -12786.933 -12786.933 -12940.776 -12940.776 297.61853 297.61853 48984.391 48984.391 1033.6224 1033.6224 Loop time of 26.5129 on 1 procs for 1000 steps with 4000 atoms Performance: 3.259 ns/day, 7.365 hours/ns, 37.717 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.184 | 26.184 | 26.184 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070656 | 0.070656 | 0.070656 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23741 | 0.23741 | 0.23741 | 0.0 | 0.90 Other | | 0.02053 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895560 ave 895560 max 895560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895560 Ave neighs/atom = 223.89 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.087976276388, Press = 0.829579935704434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -12786.933 -12786.933 -12940.776 -12940.776 297.61853 297.61853 48984.391 48984.391 1033.6224 1033.6224 14000 -12790.292 -12790.292 -12941.399 -12941.399 292.32765 292.32765 49001.303 49001.303 711.75629 711.75629 Loop time of 24.846 on 1 procs for 1000 steps with 4000 atoms Performance: 3.477 ns/day, 6.902 hours/ns, 40.248 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.338 | 24.338 | 24.338 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070543 | 0.070543 | 0.070543 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35658 | 0.35658 | 0.35658 | 0.0 | 1.44 Other | | 0.08055 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895292 ave 895292 max 895292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895292 Ave neighs/atom = 223.823 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.340756414192, Press = 3.09255352153146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -12790.292 -12790.292 -12941.399 -12941.399 292.32765 292.32765 49001.303 49001.303 711.75629 711.75629 15000 -12791.701 -12791.701 -12942.596 -12942.596 291.91808 291.91808 49035.68 49035.68 -33.070939 -33.070939 Loop time of 25.894 on 1 procs for 1000 steps with 4000 atoms Performance: 3.337 ns/day, 7.193 hours/ns, 38.619 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.415 | 25.415 | 25.415 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12107 | 0.12107 | 0.12107 | 0.0 | 0.47 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.33785 | 0.33785 | 0.33785 | 0.0 | 1.30 Other | | 0.02047 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895012 ave 895012 max 895012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895012 Ave neighs/atom = 223.753 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.259039375701, Press = 2.5932092456719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -12791.701 -12791.701 -12942.596 -12942.596 291.91808 291.91808 49035.68 49035.68 -33.070939 -33.070939 16000 -12791.603 -12791.603 -12941.725 -12941.725 290.42087 290.42087 49026.194 49026.194 105.61179 105.61179 Loop time of 25.8989 on 1 procs for 1000 steps with 4000 atoms Performance: 3.336 ns/day, 7.194 hours/ns, 38.612 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.528 | 25.528 | 25.528 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090683 | 0.090683 | 0.090683 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25964 | 0.25964 | 0.25964 | 0.0 | 1.00 Other | | 0.0205 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895014 ave 895014 max 895014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895014 Ave neighs/atom = 223.754 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.285919415042, Press = 0.870454434041549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -12791.603 -12791.603 -12941.725 -12941.725 290.42087 290.42087 49026.194 49026.194 105.61179 105.61179 17000 -12789.6 -12789.6 -12943.307 -12943.307 297.35634 297.35634 49028.846 49028.846 0.11197464 0.11197464 Loop time of 25.8722 on 1 procs for 1000 steps with 4000 atoms Performance: 3.339 ns/day, 7.187 hours/ns, 38.651 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.464 | 25.464 | 25.464 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071242 | 0.071242 | 0.071242 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29675 | 0.29675 | 0.29675 | 0.0 | 1.15 Other | | 0.0402 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894852 ave 894852 max 894852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894852 Ave neighs/atom = 223.713 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.387261437143, Press = 0.559306825026667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -12789.6 -12789.6 -12943.307 -12943.307 297.35634 297.35634 49028.846 49028.846 0.11197464 0.11197464 18000 -12792.625 -12792.625 -12941.417 -12941.417 287.8483 287.8483 49024.583 49024.583 71.355833 71.355833 Loop time of 21.7888 on 1 procs for 1000 steps with 4000 atoms Performance: 3.965 ns/day, 6.052 hours/ns, 45.895 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.41 | 21.41 | 21.41 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10079 | 0.10079 | 0.10079 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25705 | 0.25705 | 0.25705 | 0.0 | 1.18 Other | | 0.02043 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895026 ave 895026 max 895026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895026 Ave neighs/atom = 223.756 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.489477913101, Press = 0.145517891840143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -12792.625 -12792.625 -12941.417 -12941.417 287.8483 287.8483 49024.583 49024.583 71.355833 71.355833 19000 -12789.276 -12789.276 -12941.545 -12941.545 294.57531 294.57531 49025.254 49025.254 93.518843 93.518843 Loop time of 22.9363 on 1 procs for 1000 steps with 4000 atoms Performance: 3.767 ns/day, 6.371 hours/ns, 43.599 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.524 | 22.524 | 22.524 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091516 | 0.091516 | 0.091516 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29974 | 0.29974 | 0.29974 | 0.0 | 1.31 Other | | 0.02072 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894850 ave 894850 max 894850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894850 Ave neighs/atom = 223.713 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.470320209548, Press = -0.368384822896512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -12789.276 -12789.276 -12941.545 -12941.545 294.57531 294.57531 49025.254 49025.254 93.518843 93.518843 20000 -12793.906 -12793.906 -12945.29 -12945.29 292.86336 292.86336 49017.76 49017.76 63.540207 63.540207 Loop time of 23.4174 on 1 procs for 1000 steps with 4000 atoms Performance: 3.690 ns/day, 6.505 hours/ns, 42.703 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.988 | 22.988 | 22.988 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11089 | 0.11089 | 0.11089 | 0.0 | 0.47 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29759 | 0.29759 | 0.29759 | 0.0 | 1.27 Other | | 0.02049 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895068 ave 895068 max 895068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895068 Ave neighs/atom = 223.767 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.371011198156, Press = -0.247359714327447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -12793.906 -12793.906 -12945.29 -12945.29 292.86336 292.86336 49017.76 49017.76 63.540207 63.540207 21000 -12792.042 -12792.042 -12942.472 -12942.472 291.01662 291.01662 48985.322 48985.322 927.49827 927.49827 Loop time of 28.5393 on 1 procs for 1000 steps with 4000 atoms Performance: 3.027 ns/day, 7.928 hours/ns, 35.039 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.91 | 27.91 | 27.91 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15128 | 0.15128 | 0.15128 | 0.0 | 0.53 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39773 | 0.39773 | 0.39773 | 0.0 | 1.39 Other | | 0.08074 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895188 ave 895188 max 895188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895188 Ave neighs/atom = 223.797 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.413339905867, Press = 0.698963902218355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -12792.042 -12792.042 -12942.472 -12942.472 291.01662 291.01662 48985.322 48985.322 927.49827 927.49827 22000 -12787.548 -12787.548 -12940.933 -12940.933 296.73213 296.73213 49011.832 49011.832 489.81552 489.81552 Loop time of 28.1928 on 1 procs for 1000 steps with 4000 atoms Performance: 3.065 ns/day, 7.831 hours/ns, 35.470 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.782 | 27.782 | 27.782 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090584 | 0.090584 | 0.090584 | 0.0 | 0.32 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.29968 | 0.29968 | 0.29968 | 0.0 | 1.06 Other | | 0.02073 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895154 ave 895154 max 895154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895154 Ave neighs/atom = 223.788 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.452592766606, Press = 1.72181960654376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -12787.548 -12787.548 -12940.933 -12940.933 296.73213 296.73213 49011.832 49011.832 489.81552 489.81552 23000 -12793.411 -12793.411 -12943.324 -12943.324 290.01543 290.01543 49024.845 49024.845 52.927115 52.927115 Loop time of 29.1961 on 1 procs for 1000 steps with 4000 atoms Performance: 2.959 ns/day, 8.110 hours/ns, 34.251 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.784 | 28.784 | 28.784 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11185 | 0.11185 | 0.11185 | 0.0 | 0.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25913 | 0.25913 | 0.25913 | 0.0 | 0.89 Other | | 0.0406 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895022 ave 895022 max 895022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895022 Ave neighs/atom = 223.756 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.509520805466, Press = 1.83685114589234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -12793.411 -12793.411 -12943.324 -12943.324 290.01543 290.01543 49024.845 49024.845 52.927115 52.927115 24000 -12786.605 -12786.605 -12940.887 -12940.887 298.46967 298.46967 49068.03 49068.03 -847.64132 -847.64132 Loop time of 28.698 on 1 procs for 1000 steps with 4000 atoms Performance: 3.011 ns/day, 7.972 hours/ns, 34.846 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.244 | 28.244 | 28.244 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11103 | 0.11103 | 0.11103 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32262 | 0.32262 | 0.32262 | 0.0 | 1.12 Other | | 0.02072 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894942 ave 894942 max 894942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894942 Ave neighs/atom = 223.736 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.556257104251, Press = 2.19264232367498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -12786.605 -12786.605 -12940.887 -12940.887 298.46967 298.46967 49068.03 49068.03 -847.64132 -847.64132 25000 -12791.467 -12791.467 -12942.43 -12942.43 292.04687 292.04687 49096.084 49096.084 -1453.7315 -1453.7315 Loop time of 28.1753 on 1 procs for 1000 steps with 4000 atoms Performance: 3.067 ns/day, 7.826 hours/ns, 35.492 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.757 | 27.757 | 27.757 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14092 | 0.14092 | 0.14092 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23714 | 0.23714 | 0.23714 | 0.0 | 0.84 Other | | 0.0406 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894716 ave 894716 max 894716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894716 Ave neighs/atom = 223.679 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.592232337043, Press = 2.02812976463279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -12791.467 -12791.467 -12942.43 -12942.43 292.04687 292.04687 49096.084 49096.084 -1453.7315 -1453.7315 26000 -12788.369 -12788.369 -12940.42 -12940.42 294.15402 294.15402 49070.203 49070.203 -894.60558 -894.60558 Loop time of 28.728 on 1 procs for 1000 steps with 4000 atoms Performance: 3.008 ns/day, 7.980 hours/ns, 34.809 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.218 | 28.218 | 28.218 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13113 | 0.13113 | 0.13113 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33798 | 0.33798 | 0.33798 | 0.0 | 1.18 Other | | 0.0406 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894620 ave 894620 max 894620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894620 Ave neighs/atom = 223.655 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.65682609792, Press = 0.397767288270376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -12788.369 -12788.369 -12940.42 -12940.42 294.15402 294.15402 49070.203 49070.203 -894.60558 -894.60558 27000 -12787.928 -12787.928 -12943.706 -12943.706 301.36398 301.36398 49063.435 49063.435 -665.06516 -665.06516 Loop time of 27.6509 on 1 procs for 1000 steps with 4000 atoms Performance: 3.125 ns/day, 7.681 hours/ns, 36.165 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.152 | 27.152 | 27.152 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13089 | 0.13089 | 0.13089 | 0.0 | 0.47 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.30716 | 0.30716 | 0.30716 | 0.0 | 1.11 Other | | 0.06064 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894516 ave 894516 max 894516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894516 Ave neighs/atom = 223.629 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.626466677059, Press = -0.0931858879029547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -12787.928 -12787.928 -12943.706 -12943.706 301.36398 301.36398 49063.435 49063.435 -665.06516 -665.06516 28000 -12796.486 -12796.486 -12944.897 -12944.897 287.10953 287.10953 49050.711 49050.711 -645.78719 -645.78719 Loop time of 28.3573 on 1 procs for 1000 steps with 4000 atoms Performance: 3.047 ns/day, 7.877 hours/ns, 35.264 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.89 | 27.89 | 27.89 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11068 | 0.11068 | 0.11068 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31599 | 0.31599 | 0.31599 | 0.0 | 1.11 Other | | 0.04065 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894700 ave 894700 max 894700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894700 Ave neighs/atom = 223.675 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.551224155783, Press = -0.557598281039285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -12796.486 -12796.486 -12944.897 -12944.897 287.10953 287.10953 49050.711 49050.711 -645.78719 -645.78719 29000 -12791.393 -12791.393 -12943.536 -12943.536 294.33218 294.33218 49081.844 49081.844 -1222.447 -1222.447 Loop time of 27.947 on 1 procs for 1000 steps with 4000 atoms Performance: 3.092 ns/day, 7.763 hours/ns, 35.782 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.476 | 27.476 | 27.476 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10116 | 0.10116 | 0.10116 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2988 | 0.2988 | 0.2988 | 0.0 | 1.07 Other | | 0.07074 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894790 ave 894790 max 894790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894790 Ave neighs/atom = 223.697 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.498230166527, Press = -1.57662882298349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -12791.393 -12791.393 -12943.536 -12943.536 294.33218 294.33218 49081.844 49081.844 -1222.447 -1222.447 30000 -12790.898 -12790.898 -12942.011 -12942.011 292.33734 292.33734 49083.057 49083.057 -1196.8187 -1196.8187 Loop time of 26.833 on 1 procs for 1000 steps with 4000 atoms Performance: 3.220 ns/day, 7.454 hours/ns, 37.268 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.395 | 26.395 | 26.395 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14054 | 0.14054 | 0.14054 | 0.0 | 0.52 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25734 | 0.25734 | 0.25734 | 0.0 | 0.96 Other | | 0.04055 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894464 ave 894464 max 894464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894464 Ave neighs/atom = 223.616 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.440877542234, Press = -2.4717242724293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -12790.898 -12790.898 -12942.011 -12942.011 292.33734 292.33734 49083.057 49083.057 -1196.8187 -1196.8187 31000 -12786.188 -12786.188 -12940.126 -12940.126 297.8034 297.8034 49053.519 49053.519 -423.66217 -423.66217 Loop time of 26.7133 on 1 procs for 1000 steps with 4000 atoms Performance: 3.234 ns/day, 7.420 hours/ns, 37.435 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.152 | 26.152 | 26.152 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15071 | 0.15071 | 0.15071 | 0.0 | 0.56 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36975 | 0.36975 | 0.36975 | 0.0 | 1.38 Other | | 0.04032 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894558 ave 894558 max 894558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894558 Ave neighs/atom = 223.639 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.495082546663, Press = -2.35563625364686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -12786.188 -12786.188 -12940.126 -12940.126 297.8034 297.8034 49053.519 49053.519 -423.66217 -423.66217 32000 -12791.267 -12791.267 -12945.342 -12945.342 298.06755 298.06755 49009.245 49009.245 317.32893 317.32893 Loop time of 26.228 on 1 procs for 1000 steps with 4000 atoms Performance: 3.294 ns/day, 7.286 hours/ns, 38.127 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.76 | 25.76 | 25.76 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090557 | 0.090557 | 0.090557 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33715 | 0.33715 | 0.33715 | 0.0 | 1.29 Other | | 0.0405 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894732 ave 894732 max 894732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894732 Ave neighs/atom = 223.683 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.514361322256, Press = -2.06550582974928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -12791.267 -12791.267 -12945.342 -12945.342 298.06755 298.06755 49009.245 49009.245 317.32893 317.32893 33000 -12788.766 -12788.766 -12942.754 -12942.754 297.90056 297.90056 48995.844 48995.844 765.27047 765.27047 Loop time of 23.8836 on 1 procs for 1000 steps with 4000 atoms Performance: 3.618 ns/day, 6.634 hours/ns, 41.870 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.494 | 23.494 | 23.494 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080652 | 0.080652 | 0.080652 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28886 | 0.28886 | 0.28886 | 0.0 | 1.21 Other | | 0.02031 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895062 ave 895062 max 895062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895062 Ave neighs/atom = 223.766 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.570843000091, Press = -0.990848835721876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -12788.766 -12788.766 -12942.754 -12942.754 297.90056 297.90056 48995.844 48995.844 765.27047 765.27047 34000 -12789.34 -12789.34 -12942.486 -12942.486 296.27071 296.27071 49004.26 49004.26 528.41744 528.41744 Loop time of 25.2269 on 1 procs for 1000 steps with 4000 atoms Performance: 3.425 ns/day, 7.007 hours/ns, 39.640 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.807 | 24.807 | 24.807 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09046 | 0.09046 | 0.09046 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30866 | 0.30866 | 0.30866 | 0.0 | 1.22 Other | | 0.02034 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895158 ave 895158 max 895158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895158 Ave neighs/atom = 223.79 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.546279295512, Press = -0.303854281932905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -12789.34 -12789.34 -12942.486 -12942.486 296.27071 296.27071 49004.26 49004.26 528.41744 528.41744 35000 -12796.071 -12796.071 -12945.513 -12945.513 289.10395 289.10395 49000.708 49000.708 462.12089 462.12089 Loop time of 23.7384 on 1 procs for 1000 steps with 4000 atoms Performance: 3.640 ns/day, 6.594 hours/ns, 42.126 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.367 | 23.367 | 23.367 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070559 | 0.070559 | 0.070559 | 0.0 | 0.30 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.28003 | 0.28003 | 0.28003 | 0.0 | 1.18 Other | | 0.02058 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895020 ave 895020 max 895020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895020 Ave neighs/atom = 223.755 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.492419788202, Press = -0.325211001779216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -12796.071 -12796.071 -12945.513 -12945.513 289.10395 289.10395 49000.708 49000.708 462.12089 462.12089 36000 -12789.44 -12789.44 -12942.603 -12942.603 296.30402 296.30402 49002.747 49002.747 723.08153 723.08153 Loop time of 25.4501 on 1 procs for 1000 steps with 4000 atoms Performance: 3.395 ns/day, 7.069 hours/ns, 39.293 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.852 | 24.852 | 24.852 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19031 | 0.19031 | 0.19031 | 0.0 | 0.75 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38678 | 0.38678 | 0.38678 | 0.0 | 1.52 Other | | 0.0205 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895040 ave 895040 max 895040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895040 Ave neighs/atom = 223.76 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.474367993448, Press = -0.15650062325614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -12789.44 -12789.44 -12942.603 -12942.603 296.30402 296.30402 49002.747 49002.747 723.08153 723.08153 37000 -12792.599 -12792.599 -12945.701 -12945.701 296.18469 296.18469 48965.798 48965.798 1213.6387 1213.6387 Loop time of 25.1899 on 1 procs for 1000 steps with 4000 atoms Performance: 3.430 ns/day, 6.997 hours/ns, 39.698 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.721 | 24.721 | 24.721 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13085 | 0.13085 | 0.13085 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31757 | 0.31757 | 0.31757 | 0.0 | 1.26 Other | | 0.02043 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895078 ave 895078 max 895078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895078 Ave neighs/atom = 223.769 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.457398116873, Press = 0.493120150295823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -12792.599 -12792.599 -12945.701 -12945.701 296.18469 296.18469 48965.798 48965.798 1213.6387 1213.6387 38000 -12789.291 -12789.291 -12939.163 -12939.163 289.93608 289.93608 48971.143 48971.143 1402.8951 1402.8951 Loop time of 23.4976 on 1 procs for 1000 steps with 4000 atoms Performance: 3.677 ns/day, 6.527 hours/ns, 42.557 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.067 | 23.067 | 23.067 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19108 | 0.19108 | 0.19108 | 0.0 | 0.81 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21844 | 0.21844 | 0.21844 | 0.0 | 0.93 Other | | 0.02073 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895102 ave 895102 max 895102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895102 Ave neighs/atom = 223.775 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.460333214917, Press = 1.2636167340612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -12789.291 -12789.291 -12939.163 -12939.163 289.93608 289.93608 48971.143 48971.143 1402.8951 1402.8951 39000 -12790.098 -12790.098 -12944.59 -12944.59 298.87645 298.87645 48995.631 48995.631 661.75281 661.75281 Loop time of 21.5842 on 1 procs for 1000 steps with 4000 atoms Performance: 4.003 ns/day, 5.996 hours/ns, 46.330 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.314 | 21.314 | 21.314 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070647 | 0.070647 | 0.070647 | 0.0 | 0.33 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.17873 | 0.17873 | 0.17873 | 0.0 | 0.83 Other | | 0.02087 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895256 ave 895256 max 895256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895256 Ave neighs/atom = 223.814 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.444067123685, Press = 1.65059781834007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -12790.098 -12790.098 -12944.59 -12944.59 298.87645 298.87645 48995.631 48995.631 661.75281 661.75281 40000 -12798.394 -12798.394 -12947.024 -12947.024 287.53626 287.53626 49016.413 49016.413 -3.2403457 -3.2403457 Loop time of 24.1874 on 1 procs for 1000 steps with 4000 atoms Performance: 3.572 ns/day, 6.719 hours/ns, 41.344 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.719 | 23.719 | 23.719 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11093 | 0.11093 | 0.11093 | 0.0 | 0.46 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.29733 | 0.29733 | 0.29733 | 0.0 | 1.23 Other | | 0.06058 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895268 ave 895268 max 895268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895268 Ave neighs/atom = 223.817 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.415791256384, Press = 0.336259957603768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -12798.394 -12798.394 -12947.024 -12947.024 287.53626 287.53626 49016.413 49016.413 -3.2403457 -3.2403457 41000 -12788.954 -12788.954 -12942.578 -12942.578 297.19689 297.19689 49045.469 49045.469 -363.58377 -363.58377 Loop time of 24.1312 on 1 procs for 1000 steps with 4000 atoms Performance: 3.580 ns/day, 6.703 hours/ns, 41.440 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.652 | 23.652 | 23.652 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090703 | 0.090703 | 0.090703 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36776 | 0.36776 | 0.36776 | 0.0 | 1.52 Other | | 0.0208 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 895128 ave 895128 max 895128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 895128 Ave neighs/atom = 223.782 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.378725032704, Press = 0.0759590962503924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -12788.954 -12788.954 -12942.578 -12942.578 297.19689 297.19689 49045.469 49045.469 -363.58377 -363.58377 42000 -12795.115 -12795.115 -12944.986 -12944.986 289.93596 289.93596 49033.984 49033.984 -298.31098 -298.31098 Loop time of 22.1072 on 1 procs for 1000 steps with 4000 atoms Performance: 3.908 ns/day, 6.141 hours/ns, 45.234 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.685 | 21.685 | 21.685 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090804 | 0.090804 | 0.090804 | 0.0 | 0.41 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29135 | 0.29135 | 0.29135 | 0.0 | 1.32 Other | | 0.04048 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 894816 ave 894816 max 894816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 894816 Ave neighs/atom = 223.704 Neighbor list builds = 0 Dangerous builds = 0 if "${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 49028.2023645211 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0