# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.653579071164131*${_u_distance} variable latticeconst_converted equal 5.653579071164131*1 lattice fcc ${latticeconst_converted} lattice fcc 5.65357907116413 Lattice spacing in x,y,z = 5.65358 5.65358 5.65358 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (56.5358 56.5358 56.5358) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000475883 secs variable mass_converted equal 83.798*${_u_mass} variable mass_converted equal 83.798*1 # specify which KIM Model to use pair_style kim LJ_Shifted_Bernardes_1958LowCutoff_Kr__MO_995724792024_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Kr mass 1 ${mass_converted} mass 1 83.798 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 180705.100868827 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 180705.100868827/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 180705.100868827/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 180705.100868827/(1*1*${_u_distance}) variable V0_metal equal 180705.100868827/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 180705.100868827*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 180705.100868827 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.91 ghost atom cutoff = 11.91 binsize = 5.955, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.91 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -270.11609 -270.11609 -431.98687 -431.98687 313.15 313.15 180705.1 180705.1 956.79109 956.79109 1000 -107.57902 -107.57902 -259.9333 -259.9333 294.73968 294.73968 244291.92 244291.92 1347.6148 1347.6148 Loop time of 30.5987 on 1 procs for 1000 steps with 4000 atoms Performance: 2.824 ns/day, 8.500 hours/ns, 32.681 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.354 | 29.354 | 29.354 | 0.0 | 95.93 Neigh | 0.6554 | 0.6554 | 0.6554 | 0.0 | 2.14 Comm | 0.16987 | 0.16987 | 0.16987 | 0.0 | 0.56 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.33595 | 0.33595 | 0.33595 | 0.0 | 1.10 Other | | 0.08341 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6406 ave 6406 max 6406 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: 470462 ave 470462 max 470462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470462 Ave neighs/atom = 117.615 Neighbor list builds = 13 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.864 | 5.864 | 5.864 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -107.57902 -107.57902 -259.9333 -259.9333 294.73968 294.73968 244291.92 244291.92 1347.6148 1347.6148 2000 -36.639799 -36.639799 -195.53689 -195.53689 307.39721 307.39721 316446.45 316446.45 686.09915 686.09915 Loop time of 24.0946 on 1 procs for 1000 steps with 4000 atoms Performance: 3.586 ns/day, 6.693 hours/ns, 41.503 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.809 | 22.809 | 22.809 | 0.0 | 94.66 Neigh | 0.60407 | 0.60407 | 0.60407 | 0.0 | 2.51 Comm | 0.10331 | 0.10331 | 0.10331 | 0.0 | 0.43 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.55931 | 0.55931 | 0.55931 | 0.0 | 2.32 Other | | 0.01879 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5910 ave 5910 max 5910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358636 ave 358636 max 358636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358636 Ave neighs/atom = 89.659 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.868 | 5.868 | 5.868 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36.639799 -36.639799 -195.53689 -195.53689 307.39721 307.39721 316446.45 316446.45 686.09915 686.09915 3000 3.0744672 3.0744672 -160.728 -160.728 316.88699 316.88699 384626.9 384626.9 422.26321 422.26321 Loop time of 19.6974 on 1 procs for 1000 steps with 4000 atoms Performance: 4.386 ns/day, 5.471 hours/ns, 50.768 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.489 | 18.489 | 18.489 | 0.0 | 93.86 Neigh | 0.43961 | 0.43961 | 0.43961 | 0.0 | 2.23 Comm | 0.13932 | 0.13932 | 0.13932 | 0.0 | 0.71 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.57449 | 0.57449 | 0.57449 | 0.0 | 2.92 Other | | 0.05513 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5481 ave 5481 max 5481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 292266 ave 292266 max 292266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 292266 Ave neighs/atom = 73.0665 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.871 | 5.871 | 5.871 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 3.0744672 3.0744672 -160.728 -160.728 316.88699 316.88699 384626.9 384626.9 422.26321 422.26321 4000 24.600343 24.600343 -136.31832 -136.31832 311.30807 311.30807 453060.47 453060.47 299.7521 299.7521 Loop time of 16.7947 on 1 procs for 1000 steps with 4000 atoms Performance: 5.144 ns/day, 4.665 hours/ns, 59.543 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.902 | 15.902 | 15.902 | 0.0 | 94.68 Neigh | 0.34897 | 0.34897 | 0.34897 | 0.0 | 2.08 Comm | 0.097936 | 0.097936 | 0.097936 | 0.0 | 0.58 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.38721 | 0.38721 | 0.38721 | 0.0 | 2.31 Other | | 0.05856 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5142 ave 5142 max 5142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 250256 ave 250256 max 250256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 250256 Ave neighs/atom = 62.564 Neighbor list builds = 12 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.871 | 5.871 | 5.871 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 24.600343 24.600343 -136.31832 -136.31832 311.30807 311.30807 453060.47 453060.47 299.7521 299.7521 5000 45.408743 45.408743 -116.97003 -116.97003 314.13275 314.13275 530793.47 530793.47 245.52779 245.52779 Loop time of 14.4959 on 1 procs for 1000 steps with 4000 atoms Performance: 5.960 ns/day, 4.027 hours/ns, 68.985 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.526 | 13.526 | 13.526 | 0.0 | 93.31 Neigh | 0.32821 | 0.32821 | 0.32821 | 0.0 | 2.26 Comm | 0.055036 | 0.055036 | 0.055036 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.5286 | 0.5286 | 0.5286 | 0.0 | 3.65 Other | | 0.05804 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4910 ave 4910 max 4910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214166 ave 214166 max 214166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214166 Ave neighs/atom = 53.5415 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.55615746375, Press = 248.615509792962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.875 | 5.875 | 5.875 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 45.408743 45.408743 -116.97003 -116.97003 314.13275 314.13275 530793.47 530793.47 245.52779 245.52779 6000 61.705546 61.705546 -101.75892 -101.75892 316.23309 316.23309 619243.27 619243.27 201.76109 201.76109 Loop time of 12.8441 on 1 procs for 1000 steps with 4000 atoms Performance: 6.727 ns/day, 3.568 hours/ns, 77.857 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.826 | 11.826 | 11.826 | 0.0 | 92.07 Neigh | 0.33028 | 0.33028 | 0.33028 | 0.0 | 2.57 Comm | 0.13388 | 0.13388 | 0.13388 | 0.0 | 1.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.49591 | 0.49591 | 0.49591 | 0.0 | 3.86 Other | | 0.05796 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4548 ave 4548 max 4548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 184078 ave 184078 max 184078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184078 Ave neighs/atom = 46.0195 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.181289407613, Press = 231.019476233914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.879 | 5.879 | 5.879 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 61.705546 61.705546 -101.75892 -101.75892 316.23309 316.23309 619243.27 619243.27 201.76109 201.76109 7000 72.929128 72.929128 -87.669902 -87.669902 310.68971 310.68971 723240.43 723240.43 177.21471 177.21471 Loop time of 11.2304 on 1 procs for 1000 steps with 4000 atoms Performance: 7.693 ns/day, 3.120 hours/ns, 89.044 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.022 | 10.022 | 10.022 | 0.0 | 89.24 Neigh | 0.33251 | 0.33251 | 0.33251 | 0.0 | 2.96 Comm | 0.10091 | 0.10091 | 0.10091 | 0.0 | 0.90 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.65972 | 0.65972 | 0.65972 | 0.0 | 5.87 Other | | 0.1152 | | | 1.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4287 ave 4287 max 4287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 157338 ave 157338 max 157338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157338 Ave neighs/atom = 39.3345 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.250033623883, Press = 216.302246116858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.884 | 5.884 | 5.884 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 72.929128 72.929128 -87.669902 -87.669902 310.68971 310.68971 723240.43 723240.43 177.21471 177.21471 8000 85.650562 85.650562 -75.756026 -75.756026 312.25199 312.25199 844159.61 844159.61 153.09089 153.09089 Loop time of 9.92105 on 1 procs for 1000 steps with 4000 atoms Performance: 8.709 ns/day, 2.756 hours/ns, 100.796 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9864 | 8.9864 | 8.9864 | 0.0 | 90.58 Neigh | 0.36678 | 0.36678 | 0.36678 | 0.0 | 3.70 Comm | 0.07054 | 0.07054 | 0.07054 | 0.0 | 0.71 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45976 | 0.45976 | 0.45976 | 0.0 | 4.63 Other | | 0.03755 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4036 ave 4036 max 4036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134834 ave 134834 max 134834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134834 Ave neighs/atom = 33.7085 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.001334896659, Press = 202.207091026276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.884 | 5.884 | 5.884 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 85.650562 85.650562 -75.756026 -75.756026 312.25199 312.25199 844159.61 844159.61 153.09089 153.09089 9000 98.261562 98.261562 -64.809803 -64.809803 315.47261 315.47261 985906.74 985906.74 138.3704 138.3704 Loop time of 8.77786 on 1 procs for 1000 steps with 4000 atoms Performance: 9.843 ns/day, 2.438 hours/ns, 113.923 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8895 | 7.8895 | 7.8895 | 0.0 | 89.88 Neigh | 0.23167 | 0.23167 | 0.23167 | 0.0 | 2.64 Comm | 0.11872 | 0.11872 | 0.11872 | 0.0 | 1.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46112 | 0.46112 | 0.46112 | 0.0 | 5.25 Other | | 0.07682 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3787 ave 3787 max 3787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116834 ave 116834 max 116834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116834 Ave neighs/atom = 29.2085 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.956917666203, Press = 189.584122966976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.889 | 5.889 | 5.889 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 98.261562 98.261562 -64.809803 -64.809803 315.47261 315.47261 985906.74 985906.74 138.3704 138.3704 10000 107.07027 107.07027 -56.769998 -56.769998 316.96011 316.96011 1151495.3 1151495.3 119.74322 119.74322 Loop time of 7.76118 on 1 procs for 1000 steps with 4000 atoms Performance: 11.132 ns/day, 2.156 hours/ns, 128.846 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.827 | 6.827 | 6.827 | 0.0 | 87.96 Neigh | 0.25677 | 0.25677 | 0.25677 | 0.0 | 3.31 Comm | 0.12803 | 0.12803 | 0.12803 | 0.0 | 1.65 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43716 | 0.43716 | 0.43716 | 0.0 | 5.63 Other | | 0.1122 | | | 1.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3555 ave 3555 max 3555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99596 ave 99596 max 99596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99596 Ave neighs/atom = 24.899 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.990028441013, Press = 177.727690933899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.895 | 5.895 | 5.895 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 107.07027 107.07027 -56.769998 -56.769998 316.96011 316.96011 1151495.3 1151495.3 119.74322 119.74322 11000 111.65698 111.65698 -48.909824 -48.909824 310.62737 310.62737 1349970.8 1349970.8 108.26404 108.26404 Loop time of 7.05368 on 1 procs for 1000 steps with 4000 atoms Performance: 12.249 ns/day, 1.959 hours/ns, 141.770 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1599 | 6.1599 | 6.1599 | 0.0 | 87.33 Neigh | 0.2608 | 0.2608 | 0.2608 | 0.0 | 3.70 Comm | 0.076561 | 0.076561 | 0.076561 | 0.0 | 1.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47952 | 0.47952 | 0.47952 | 0.0 | 6.80 Other | | 0.07685 | | | 1.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3331 ave 3331 max 3331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 85380 ave 85380 max 85380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85380 Ave neighs/atom = 21.345 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.089165245512, Press = 167.602281985321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.902 | 5.902 | 5.902 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 111.65698 111.65698 -48.909824 -48.909824 310.62737 310.62737 1349970.8 1349970.8 108.26404 108.26404 12000 117.66149 117.66149 -42.116003 -42.116003 309.10039 309.10039 1585982.5 1585982.5 92.901324 92.901324 Loop time of 6.02821 on 1 procs for 1000 steps with 4000 atoms Performance: 14.333 ns/day, 1.675 hours/ns, 165.887 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1756 | 5.1756 | 5.1756 | 0.0 | 85.86 Neigh | 0.24096 | 0.24096 | 0.24096 | 0.0 | 4.00 Comm | 0.043844 | 0.043844 | 0.043844 | 0.0 | 0.73 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.55223 | 0.55223 | 0.55223 | 0.0 | 9.16 Other | | 0.01556 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3130 ave 3130 max 3130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72990 ave 72990 max 72990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72990 Ave neighs/atom = 18.2475 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.157135469081, Press = 158.386499323119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.908 | 5.908 | 5.908 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 117.66149 117.66149 -42.116003 -42.116003 309.10039 309.10039 1585982.5 1585982.5 92.901324 92.901324 13000 124.98679 124.98679 -35.816971 -35.816971 311.08577 311.08577 1861487.7 1861487.7 78.798436 78.798436 Loop time of 5.485 on 1 procs for 1000 steps with 4000 atoms Performance: 15.752 ns/day, 1.524 hours/ns, 182.315 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6695 | 4.6695 | 4.6695 | 0.0 | 85.13 Neigh | 0.20729 | 0.20729 | 0.20729 | 0.0 | 3.78 Comm | 0.11686 | 0.11686 | 0.11686 | 0.0 | 2.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45565 | 0.45565 | 0.45565 | 0.0 | 8.31 Other | | 0.03565 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62762 ave 62762 max 62762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62762 Ave neighs/atom = 15.6905 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.084819685829, Press = 149.566496358554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.916 | 5.916 | 5.916 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 124.98679 124.98679 -35.816971 -35.816971 311.08577 311.08577 1861487.7 1861487.7 78.798436 78.798436 14000 130.96307 130.96307 -31.178291 -31.178291 313.67345 313.67345 2184386.6 2184386.6 69.509042 69.509042 Loop time of 4.99791 on 1 procs for 1000 steps with 4000 atoms Performance: 17.287 ns/day, 1.388 hours/ns, 200.084 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2945 | 4.2945 | 4.2945 | 0.0 | 85.93 Neigh | 0.17164 | 0.17164 | 0.17164 | 0.0 | 3.43 Comm | 0.0824 | 0.0824 | 0.0824 | 0.0 | 1.65 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39367 | 0.39367 | 0.39367 | 0.0 | 7.88 Other | | 0.0557 | | | 1.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2755 ave 2755 max 2755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 53170 ave 53170 max 53170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53170 Ave neighs/atom = 13.2925 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.896416881721, Press = 141.31554886109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.924 | 5.924 | 5.924 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 130.96307 130.96307 -31.178291 -31.178291 313.67345 313.67345 2184386.6 2184386.6 69.509042 69.509042 15000 135.62945 135.62945 -26.649274 -26.649274 313.9392 313.9392 2572071 2572071 61.498693 61.498693 Loop time of 4.44725 on 1 procs for 1000 steps with 4000 atoms Performance: 19.428 ns/day, 1.235 hours/ns, 224.858 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6975 | 3.6975 | 3.6975 | 0.0 | 83.14 Neigh | 0.23692 | 0.23692 | 0.23692 | 0.0 | 5.33 Comm | 0.060904 | 0.060904 | 0.060904 | 0.0 | 1.37 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.41699 | 0.41699 | 0.41699 | 0.0 | 9.38 Other | | 0.03492 | | | 0.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2615 ave 2615 max 2615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45532 ave 45532 max 45532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45532 Ave neighs/atom = 11.383 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.918960760641, Press = 133.876690491739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.942 | 5.942 | 5.942 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 135.62945 135.62945 -26.649274 -26.649274 313.9392 313.9392 2572071 2572071 61.498693 61.498693 16000 138.02533 138.02533 -22.928789 -22.928789 311.37665 311.37665 3024886.7 3024886.7 52.085788 52.085788 Loop time of 4.08364 on 1 procs for 1000 steps with 4000 atoms Performance: 21.158 ns/day, 1.134 hours/ns, 244.879 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2623 | 3.2623 | 3.2623 | 0.0 | 79.89 Neigh | 0.20208 | 0.20208 | 0.20208 | 0.0 | 4.95 Comm | 0.040539 | 0.040539 | 0.040539 | 0.0 | 0.99 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.53355 | 0.53355 | 0.53355 | 0.0 | 13.07 Other | | 0.04511 | | | 1.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2445 ave 2445 max 2445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38642 ave 38642 max 38642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38642 Ave neighs/atom = 9.6605 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.819454566896, Press = 126.860344973408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.952 | 5.952 | 5.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 138.02533 138.02533 -22.928789 -22.928789 311.37665 311.37665 3024886.7 3024886.7 52.085788 52.085788 17000 142.33563 142.33563 -19.517928 -19.517928 313.11667 313.11667 3560723.5 3560723.5 44.529764 44.529764 Loop time of 3.63934 on 1 procs for 1000 steps with 4000 atoms Performance: 23.741 ns/day, 1.011 hours/ns, 274.775 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0458 | 3.0458 | 3.0458 | 0.0 | 83.69 Neigh | 0.20596 | 0.20596 | 0.20596 | 0.0 | 5.66 Comm | 0.069172 | 0.069172 | 0.069172 | 0.0 | 1.90 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26373 | 0.26373 | 0.26373 | 0.0 | 7.25 Other | | 0.05467 | | | 1.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2332 ave 2332 max 2332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33128 ave 33128 max 33128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33128 Ave neighs/atom = 8.282 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.69921152781, Press = 120.376249719376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.963 | 5.963 | 5.963 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 142.33563 142.33563 -19.517928 -19.517928 313.11667 313.11667 3560723.5 3560723.5 44.529764 44.529764 18000 145.31234 145.31234 -16.829167 -16.829167 313.67374 313.67374 4191389.2 4191389.2 39.416432 39.416432 Loop time of 3.40112 on 1 procs for 1000 steps with 4000 atoms Performance: 25.403 ns/day, 0.945 hours/ns, 294.021 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7317 | 2.7317 | 2.7317 | 0.0 | 80.32 Neigh | 0.090735 | 0.090735 | 0.090735 | 0.0 | 2.67 Comm | 0.058693 | 0.058693 | 0.058693 | 0.0 | 1.73 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.50536 | 0.50536 | 0.50536 | 0.0 | 14.86 Other | | 0.01465 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2191 ave 2191 max 2191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28500 ave 28500 max 28500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28500 Ave neighs/atom = 7.125 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.729990836958, Press = 114.350387639628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.986 | 5.986 | 5.986 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 145.31234 145.31234 -16.829167 -16.829167 313.67374 313.67374 4191389.2 4191389.2 39.416432 39.416432 19000 148.50239 148.50239 -14.723758 -14.723758 315.77205 315.77205 4938004.4 4938004.4 33.741314 33.741314 Loop time of 3.0469 on 1 procs for 1000 steps with 4000 atoms Performance: 28.357 ns/day, 0.846 hours/ns, 328.202 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3749 | 2.3749 | 2.3749 | 0.0 | 77.95 Neigh | 0.18746 | 0.18746 | 0.18746 | 0.0 | 6.15 Comm | 0.017802 | 0.017802 | 0.017802 | 0.0 | 0.58 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42235 | 0.42235 | 0.42235 | 0.0 | 13.86 Other | | 0.04434 | | | 1.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2066 ave 2066 max 2066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24332 ave 24332 max 24332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24332 Ave neighs/atom = 6.083 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.802889625651, Press = 108.7759026772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.999 | 5.999 | 5.999 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 148.50239 148.50239 -14.723758 -14.723758 315.77205 315.77205 4938004.4 4938004.4 33.741314 33.741314 20000 148.57515 148.57515 -11.9811 -11.9811 310.60696 310.60696 5814729.6 5814729.6 28.438331 28.438331 Loop time of 2.87539 on 1 procs for 1000 steps with 4000 atoms Performance: 30.048 ns/day, 0.799 hours/ns, 347.779 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2441 | 2.2441 | 2.2441 | 0.0 | 78.05 Neigh | 0.12342 | 0.12342 | 0.12342 | 0.0 | 4.29 Comm | 0.016905 | 0.016905 | 0.016905 | 0.0 | 0.59 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39388 | 0.39388 | 0.39388 | 0.0 | 13.70 Other | | 0.09705 | | | 3.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1945 ave 1945 max 1945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20674 ave 20674 max 20674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20674 Ave neighs/atom = 5.1685 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.773604992845, Press = 103.585790176283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.027 | 6.027 | 6.027 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 148.57515 148.57515 -11.9811 -11.9811 310.60696 310.60696 5814729.6 5814729.6 28.438331 28.438331 21000 152.38938 152.38938 -10.533392 -10.533392 315.18515 315.18515 6851993.6 6851993.6 24.3989 24.3989 Loop time of 2.70252 on 1 procs for 1000 steps with 4000 atoms Performance: 31.970 ns/day, 0.751 hours/ns, 370.025 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0157 | 2.0157 | 2.0157 | 0.0 | 74.59 Neigh | 0.16495 | 0.16495 | 0.16495 | 0.0 | 6.10 Comm | 0.016326 | 0.016326 | 0.016326 | 0.0 | 0.60 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45137 | 0.45137 | 0.45137 | 0.0 | 16.70 Other | | 0.05413 | | | 2.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1797 ave 1797 max 1797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17596 ave 17596 max 17596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17596 Ave neighs/atom = 4.399 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.792917445079, Press = 98.7767515681752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.042 | 6.042 | 6.042 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 152.38938 152.38938 -10.533392 -10.533392 315.18515 315.18515 6851993.6 6851993.6 24.3989 24.3989 22000 152.25845 152.25845 -9.0011454 -9.0011454 311.96762 311.96762 8072273.9 8072273.9 20.385249 20.385249 Loop time of 2.56609 on 1 procs for 1000 steps with 4000 atoms Performance: 33.670 ns/day, 0.713 hours/ns, 389.697 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.812 | 1.812 | 1.812 | 0.0 | 70.61 Neigh | 0.14587 | 0.14587 | 0.14587 | 0.0 | 5.68 Comm | 0.065887 | 0.065887 | 0.065887 | 0.0 | 2.57 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.50807 | 0.50807 | 0.50807 | 0.0 | 19.80 Other | | 0.03419 | | | 1.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1708 ave 1708 max 1708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14924 ave 14924 max 14924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14924 Ave neighs/atom = 3.731 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.774619721491, Press = 94.3040611475171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.075 | 6.075 | 6.075 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 152.25845 152.25845 -9.0011454 -9.0011454 311.96762 311.96762 8072273.9 8072273.9 20.385249 20.385249 23000 152.96367 152.96367 -7.7418861 -7.7418861 310.8958 310.8958 9513626 9513626 17.356641 17.356641 Loop time of 2.35266 on 1 procs for 1000 steps with 4000 atoms Performance: 36.724 ns/day, 0.654 hours/ns, 425.052 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5669 | 1.5669 | 1.5669 | 0.0 | 66.60 Neigh | 0.16057 | 0.16057 | 0.16057 | 0.0 | 6.82 Comm | 0.065397 | 0.065397 | 0.065397 | 0.0 | 2.78 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.52585 | 0.52585 | 0.52585 | 0.0 | 22.35 Other | | 0.03394 | | | 1.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1634 ave 1634 max 1634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12454 ave 12454 max 12454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12454 Ave neighs/atom = 3.1135 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.710420806887, Press = 90.1501339830163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.112 | 6.112 | 6.112 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 152.96367 152.96367 -7.7418861 -7.7418861 310.8958 310.8958 9513626 9513626 17.356641 17.356641 24000 154.80043 154.80043 -6.7023939 -6.7023939 312.43816 312.43816 11203809 11203809 14.887923 14.887923 Loop time of 2.19903 on 1 procs for 1000 steps with 4000 atoms Performance: 39.290 ns/day, 0.611 hours/ns, 454.747 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6039 | 1.6039 | 1.6039 | 0.0 | 72.94 Neigh | 0.10085 | 0.10085 | 0.10085 | 0.0 | 4.59 Comm | 0.07524 | 0.07524 | 0.07524 | 0.0 | 3.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40511 | 0.40511 | 0.40511 | 0.0 | 18.42 Other | | 0.01386 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1548 ave 1548 max 1548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10590 ave 10590 max 10590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10590 Ave neighs/atom = 2.6475 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.65158312488, Press = 86.2787953296461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.152 | 6.152 | 6.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 154.80043 154.80043 -6.7023939 -6.7023939 312.43816 312.43816 11203809 11203809 14.887923 14.887923 25000 156.71206 156.71206 -5.9663242 -5.9663242 314.71237 314.71237 13192040 13192040 12.758828 12.758828 Loop time of 2.06652 on 1 procs for 1000 steps with 4000 atoms Performance: 41.809 ns/day, 0.574 hours/ns, 483.904 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4575 | 1.4575 | 1.4575 | 0.0 | 70.53 Neigh | 0.055453 | 0.055453 | 0.055453 | 0.0 | 2.68 Comm | 0.034513 | 0.034513 | 0.034513 | 0.0 | 1.67 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46546 | 0.46546 | 0.46546 | 0.0 | 22.52 Other | | 0.05354 | | | 2.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1473 ave 1473 max 1473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8990 ave 8990 max 8990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8990 Ave neighs/atom = 2.2475 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.619130968844, Press = 82.6734050552519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.196 | 6.196 | 6.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 156.71206 156.71206 -5.9663242 -5.9663242 314.71237 314.71237 13192040 13192040 12.758828 12.758828 26000 158.43748 158.43748 -4.7660307 -4.7660307 315.72825 315.72825 15534162 15534162 11.166408 11.166408 Loop time of 2.04153 on 1 procs for 1000 steps with 4000 atoms Performance: 42.321 ns/day, 0.567 hours/ns, 489.829 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2735 | 1.2735 | 1.2735 | 0.0 | 62.38 Neigh | 0.11632 | 0.11632 | 0.11632 | 0.0 | 5.70 Comm | 0.014286 | 0.014286 | 0.014286 | 0.0 | 0.70 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.5636 | 0.5636 | 0.5636 | 0.0 | 27.61 Other | | 0.07375 | | | 3.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1415 ave 1415 max 1415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7754 ave 7754 max 7754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7754 Ave neighs/atom = 1.9385 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.647247814527, Press = 79.315045047909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.245 | 6.245 | 6.245 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 158.43748 158.43748 -4.7660307 -4.7660307 315.72825 315.72825 15534162 15534162 11.166408 11.166408 27000 158.23401 158.23401 -3.9409885 -3.9409885 313.73852 313.73852 18299545 18299545 9.3226216 9.3226216 Loop time of 1.88319 on 1 procs for 1000 steps with 4000 atoms Performance: 45.880 ns/day, 0.523 hours/ns, 531.014 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3839 | 1.3839 | 1.3839 | 0.0 | 73.49 Neigh | 0.1008 | 0.1008 | 0.1008 | 0.0 | 5.35 Comm | 0.034055 | 0.034055 | 0.034055 | 0.0 | 1.81 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.3314 | 0.3314 | 0.3314 | 0.0 | 17.60 Other | | 0.033 | | | 1.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1377 ave 1377 max 1377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6542 ave 6542 max 6542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6542 Ave neighs/atom = 1.6355 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.668860242382, Press = 76.1837705902831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.326 | 6.326 | 6.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 158.23401 158.23401 -3.9409885 -3.9409885 313.73852 313.73852 18299545 18299545 9.3226216 9.3226216 28000 157.93026 157.93026 -3.0348305 -3.0348305 311.39788 311.39788 21536972 21536972 8.0434223 8.0434223 Loop time of 1.82615 on 1 procs for 1000 steps with 4000 atoms Performance: 47.313 ns/day, 0.507 hours/ns, 547.599 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2055 | 1.2055 | 1.2055 | 0.0 | 66.02 Neigh | 0.11909 | 0.11909 | 0.11909 | 0.0 | 6.52 Comm | 0.03372 | 0.03372 | 0.03372 | 0.0 | 1.85 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41458 | 0.41458 | 0.41458 | 0.0 | 22.70 Other | | 0.05319 | | | 2.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1279 ave 1279 max 1279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5494 ave 5494 max 5494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5494 Ave neighs/atom = 1.3735 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.644566152727, Press = 73.2563480242262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.385 | 6.385 | 6.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 157.93026 157.93026 -3.0348305 -3.0348305 311.39788 311.39788 21536972 21536972 8.0434223 8.0434223 29000 157.43137 157.43137 -2.9064943 -2.9064943 310.18447 310.18447 25357211 25357211 6.6660872 6.6660872 Loop time of 1.76453 on 1 procs for 1000 steps with 4000 atoms Performance: 48.965 ns/day, 0.490 hours/ns, 566.722 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99968 | 0.99968 | 0.99968 | 0.0 | 56.65 Neigh | 0.11224 | 0.11224 | 0.11224 | 0.0 | 6.36 Comm | 0.052828 | 0.052828 | 0.052828 | 0.0 | 2.99 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.56698 | 0.56698 | 0.56698 | 0.0 | 32.13 Other | | 0.03278 | | | 1.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1203 ave 1203 max 1203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4734 ave 4734 max 4734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4734 Ave neighs/atom = 1.1835 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.614476275647, Press = 70.5206208638955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.484 | 6.484 | 6.484 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 157.43137 157.43137 -2.9064943 -2.9064943 310.18447 310.18447 25357211 25357211 6.6660872 6.6660872 30000 159.60576 159.60576 -2.4737687 -2.4737687 313.55383 313.55383 29826270 29826270 5.7608757 5.7608757 Loop time of 1.7163 on 1 procs for 1000 steps with 4000 atoms Performance: 50.341 ns/day, 0.477 hours/ns, 582.648 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0095 | 1.0095 | 1.0095 | 0.0 | 58.82 Neigh | 0.13507 | 0.13507 | 0.13507 | 0.0 | 7.87 Comm | 0.072672 | 0.072672 | 0.072672 | 0.0 | 4.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4661 | 0.4661 | 0.4661 | 0.0 | 27.16 Other | | 0.03293 | | | 1.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1126 ave 1126 max 1126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3930 ave 3930 max 3930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3930 Ave neighs/atom = 0.9825 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.643679782826, Press = 67.9583205680432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.593 | 6.593 | 6.593 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 159.60576 159.60576 -2.4737687 -2.4737687 313.55383 313.55383 29826270 29826270 5.7608757 5.7608757 31000 159.28883 159.28883 -2.1648576 -2.1648576 312.34312 312.34312 35105168 35105168 4.8876396 4.8876396 Loop time of 1.67057 on 1 procs for 1000 steps with 4000 atoms Performance: 51.719 ns/day, 0.464 hours/ns, 598.598 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88445 | 0.88445 | 0.88445 | 0.0 | 52.94 Neigh | 0.16833 | 0.16833 | 0.16833 | 0.0 | 10.08 Comm | 0.052245 | 0.052245 | 0.052245 | 0.0 | 3.13 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.51291 | 0.51291 | 0.51291 | 0.0 | 30.70 Other | | 0.05261 | | | 3.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1069 ave 1069 max 1069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3426 ave 3426 max 3426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3426 Ave neighs/atom = 0.8565 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.68501676914, Press = 65.5584809681425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.673 | 6.673 | 6.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 159.28883 159.28883 -2.1648576 -2.1648576 312.34312 312.34312 35105168 35105168 4.8876396 4.8876396 32000 161.15647 161.15647 -1.6894128 -1.6894128 315.03641 315.03641 41300769 41300769 4.2058943 4.2058943 Loop time of 1.58811 on 1 procs for 1000 steps with 4000 atoms Performance: 54.404 ns/day, 0.441 hours/ns, 629.680 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81019 | 0.81019 | 0.81019 | 0.0 | 51.02 Neigh | 0.16551 | 0.16551 | 0.16551 | 0.0 | 10.42 Comm | 0.031659 | 0.031659 | 0.031659 | 0.0 | 1.99 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.50798 | 0.50798 | 0.50798 | 0.0 | 31.99 Other | | 0.07273 | | | 4.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 991 ave 991 max 991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2910 ave 2910 max 2910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2910 Ave neighs/atom = 0.7275 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.708475616424, Press = 63.3065139584459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.849 | 6.849 | 6.849 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 161.15647 161.15647 -1.6894128 -1.6894128 315.03641 315.03641 41300769 41300769 4.2058943 4.2058943 33000 162.47774 162.47774 -1.5920852 -1.5920852 317.4042 317.4042 48552097 48552097 3.5767575 3.5767575 Loop time of 1.50184 on 1 procs for 1000 steps with 4000 atoms Performance: 57.530 ns/day, 0.417 hours/ns, 665.851 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92646 | 0.92646 | 0.92646 | 0.0 | 61.69 Neigh | 0.12671 | 0.12671 | 0.12671 | 0.0 | 8.44 Comm | 0.050663 | 0.050663 | 0.050663 | 0.0 | 3.37 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.34637 | 0.34637 | 0.34637 | 0.0 | 23.06 Other | | 0.05159 | | | 3.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 921 ave 921 max 921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2502 ave 2502 max 2502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2502 Ave neighs/atom = 0.6255 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.718366150781, Press = 61.1902192942442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.996 | 6.996 | 6.996 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 162.47774 162.47774 -1.5920852 -1.5920852 317.4042 317.4042 48552097 48552097 3.5767575 3.5767575 34000 160.67086 160.67086 -1.3372057 -1.3372057 313.4156 313.4156 57059797 57059797 3.0136444 3.0136444 Loop time of 1.47154 on 1 procs for 1000 steps with 4000 atoms Performance: 58.714 ns/day, 0.409 hours/ns, 679.561 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81307 | 0.81307 | 0.81307 | 0.0 | 55.25 Neigh | 0.17493 | 0.17493 | 0.17493 | 0.0 | 11.89 Comm | 0.010341 | 0.010341 | 0.010341 | 0.0 | 0.70 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45149 | 0.45149 | 0.45149 | 0.0 | 30.68 Other | | 0.02168 | | | 1.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 839 ave 839 max 839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2032 ave 2032 max 2032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2032 Ave neighs/atom = 0.508 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.686207492061, Press = 59.1996993655987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.157 | 7.157 | 7.157 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 160.67086 160.67086 -1.3372057 -1.3372057 313.4156 313.4156 57059797 57059797 3.0136444 3.0136444 35000 157.20225 157.20225 -1.0893965 -1.0893965 306.22592 306.22592 67009207 67009207 2.4939804 2.4939804 Loop time of 1.5085 on 1 procs for 1000 steps with 4000 atoms Performance: 57.275 ns/day, 0.419 hours/ns, 662.910 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70921 | 0.70921 | 0.70921 | 0.0 | 47.01 Neigh | 0.15646 | 0.15646 | 0.15646 | 0.0 | 10.37 Comm | 0.03035 | 0.03035 | 0.03035 | 0.0 | 2.01 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.56526 | 0.56526 | 0.56526 | 0.0 | 37.47 Other | | 0.04719 | | | 3.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 797 ave 797 max 797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1776 ave 1776 max 1776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1776 Ave neighs/atom = 0.444 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.662604178708, Press = 57.3249962638167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.395 | 7.395 | 7.395 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 157.20225 157.20225 -1.0893965 -1.0893965 306.22592 306.22592 67009207 67009207 2.4939804 2.4939804 36000 159.01774 159.01774 -1.0510562 -1.0510562 309.66393 309.66393 78639516 78639516 2.1732531 2.1732531 Loop time of 1.38983 on 1 procs for 1000 steps with 4000 atoms Performance: 62.166 ns/day, 0.386 hours/ns, 719.510 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71889 | 0.71889 | 0.71889 | 0.0 | 51.73 Neigh | 0.15704 | 0.15704 | 0.15704 | 0.0 | 11.30 Comm | 0.0095999 | 0.0095999 | 0.0095999 | 0.0 | 0.69 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.49278 | 0.49278 | 0.49278 | 0.0 | 35.46 Other | | 0.01149 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 739 ave 739 max 739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1478 ave 1478 max 1478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1478 Ave neighs/atom = 0.3695 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.6412688683, Press = 55.5575017264451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.59 | 7.59 | 7.59 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 159.01774 159.01774 -1.0510562 -1.0510562 309.66393 309.66393 78639516 78639516 2.1732531 2.1732531 37000 162.03042 162.03042 -0.94415208 -0.94415208 315.28536 315.28536 92255248 92255248 1.8779029 1.8779029 Loop time of 1.44841 on 1 procs for 1000 steps with 4000 atoms Performance: 59.652 ns/day, 0.402 hours/ns, 690.413 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67705 | 0.67705 | 0.67705 | 0.0 | 46.74 Neigh | 0.15316 | 0.15316 | 0.15316 | 0.0 | 10.57 Comm | 0.050684 | 0.050684 | 0.050684 | 0.0 | 3.50 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.52597 | 0.52597 | 0.52597 | 0.0 | 36.31 Other | | 0.04152 | | | 2.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 697 ave 697 max 697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1328 ave 1328 max 1328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1328 Ave neighs/atom = 0.332 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.59417357578, Press = 53.8893464896386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.876 | 7.876 | 7.876 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 162.03042 162.03042 -0.94415208 -0.94415208 315.28536 315.28536 92255248 92255248 1.8779029 1.8779029 38000 161.56369 161.56369 -0.66814251 -0.66814251 313.84848 313.84848 1.0825148e+08 1.0825148e+08 1.5982723 1.5982723 Loop time of 1.47805 on 1 procs for 1000 steps with 4000 atoms Performance: 58.455 ns/day, 0.411 hours/ns, 676.566 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67773 | 0.67773 | 0.67773 | 0.0 | 45.85 Neigh | 0.32272 | 0.32272 | 0.32272 | 0.0 | 21.83 Comm | 0.010319 | 0.010319 | 0.010319 | 0.0 | 0.70 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45572 | 0.45572 | 0.45572 | 0.0 | 30.83 Other | | 0.01154 | | | 0.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 635 ave 635 max 635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1182 ave 1182 max 1182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1182 Ave neighs/atom = 0.2955 Neighbor list builds = 45 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.582204760301, Press = 52.3131845367357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.361 | 8.361 | 8.361 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 161.56369 161.56369 -0.66814251 -0.66814251 313.84848 313.84848 1.0825148e+08 1.0825148e+08 1.5982723 1.5982723 39000 162.96715 162.96715 -0.59179643 -0.59179643 316.41587 316.41587 1.2699188e+08 1.2699188e+08 1.3717086 1.3717086 Loop time of 1.38415 on 1 procs for 1000 steps with 4000 atoms Performance: 62.421 ns/day, 0.384 hours/ns, 722.467 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57604 | 0.57604 | 0.57604 | 0.0 | 41.62 Neigh | 0.26879 | 0.26879 | 0.26879 | 0.0 | 19.42 Comm | 0.0088282 | 0.0088282 | 0.0088282 | 0.0 | 0.64 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43947 | 0.43947 | 0.43947 | 0.0 | 31.75 Other | | 0.09099 | | | 6.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 604 ave 604 max 604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1004 ave 1004 max 1004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1004 Ave neighs/atom = 0.251 Neighbor list builds = 46 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.596435553101, Press = 50.8221186405938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.63 | 8.63 | 8.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 162.96715 162.96715 -0.59179643 -0.59179643 316.41587 316.41587 1.2699188e+08 1.2699188e+08 1.3717086 1.3717086 40000 160.41737 160.41737 -0.52266963 -0.52266963 311.34942 311.34942 1.4899449e+08 1.4899449e+08 1.147992 1.147992 Loop time of 1.36576 on 1 procs for 1000 steps with 4000 atoms Performance: 63.262 ns/day, 0.379 hours/ns, 732.195 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57254 | 0.57254 | 0.57254 | 0.0 | 41.92 Neigh | 0.2041 | 0.2041 | 0.2041 | 0.0 | 14.94 Comm | 0.02875 | 0.02875 | 0.02875 | 0.0 | 2.11 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.52954 | 0.52954 | 0.52954 | 0.0 | 38.77 Other | | 0.03079 | | | 2.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 582 ave 582 max 582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 850 ave 850 max 850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850 Ave neighs/atom = 0.2125 Neighbor list builds = 49 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.626470097528, Press = 49.4099715128106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.119 | 9.119 | 9.119 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 160.41737 160.41737 -0.52266963 -0.52266963 311.34942 311.34942 1.4899449e+08 1.4899449e+08 1.147992 1.147992 41000 157.89947 157.89947 -0.52196019 -0.52196019 306.477 306.477 1.7464018e+08 1.7464018e+08 0.96810958 0.96810958 Loop time of 1.28483 on 1 procs for 1000 steps with 4000 atoms Performance: 67.246 ns/day, 0.357 hours/ns, 778.313 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47506 | 0.47506 | 0.47506 | 0.0 | 36.97 Neigh | 0.41592 | 0.41592 | 0.41592 | 0.0 | 32.37 Comm | 0.0089118 | 0.0089118 | 0.0089118 | 0.0 | 0.69 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35368 | 0.35368 | 0.35368 | 0.0 | 27.53 Other | | 0.03122 | | | 2.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 556 ave 556 max 556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710 ave 710 max 710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710 Ave neighs/atom = 0.1775 Neighbor list builds = 51 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.603750033356, Press = 48.0707757910483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.55 | 9.55 | 9.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 157.89947 157.89947 -0.52196019 -0.52196019 306.477 306.477 1.7464018e+08 1.7464018e+08 0.96810958 0.96810958 42000 162.116 162.116 -0.38879941 -0.38879941 314.37655 314.37655 2.0470786e+08 2.0470786e+08 0.84273549 0.84273549 Loop time of 1.48135 on 1 procs for 1000 steps with 4000 atoms Performance: 58.325 ns/day, 0.411 hours/ns, 675.060 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56889 | 0.56889 | 0.56889 | 0.0 | 38.40 Neigh | 0.49927 | 0.49927 | 0.49927 | 0.0 | 33.70 Comm | 0.0087523 | 0.0087523 | 0.0087523 | 0.0 | 0.59 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39348 | 0.39348 | 0.39348 | 0.0 | 26.56 Other | | 0.01094 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 526 ave 526 max 526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 618 ave 618 max 618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 618 Ave neighs/atom = 0.1545 Neighbor list builds = 52 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 204707855.474917 A^3 has become larger than 180705100.868827 A^3. Aborting calculation. Total wall time: 0:04:00