# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.292160376906395*${_u_distance} variable latticeconst_converted equal 5.292160376906395*1 lattice fcc ${latticeconst_converted} lattice fcc 5.29216037690639 Lattice spacing in x,y,z = 5.29216 5.29216 5.29216 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.9216 52.9216 52.9216) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00045085 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 # specify which KIM Model to use pair_style kim LJ_Smoothed_Bernardes_1958_Ar__MO_764178710049_001 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ar mass 1 ${mass_converted} mass 1 39.948 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 148217.331689156 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 148217.331689156/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 148217.331689156/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 148217.331689156/(1*1*${_u_distance}) variable V0_metal equal 148217.331689156/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 148217.331689156*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 148217.331689156 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 10.5 ghost atom cutoff = 10.5 binsize = 5.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -131.49819 -131.49819 -283.03075 -283.03075 293.15 293.15 148217.33 148217.33 1092.0083 1092.0083 1000 -0.13198223 -0.13198223 -142.9954 -142.9954 276.37898 276.37898 209089.96 209089.96 1925.2265 1925.2265 Loop time of 20.4083 on 1 procs for 1000 steps with 4000 atoms Performance: 4.234 ns/day, 5.669 hours/ns, 49.000 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.27 | 19.27 | 19.27 | 0.0 | 94.42 Neigh | 0.50992 | 0.50992 | 0.50992 | 0.0 | 2.50 Comm | 0.082987 | 0.082987 | 0.082987 | 0.0 | 0.41 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.50627 | 0.50627 | 0.50627 | 0.0 | 2.48 Other | | 0.03907 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5935 ave 5935 max 5935 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: 368668 ave 368668 max 368668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 368668 Ave neighs/atom = 92.167 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.379 | 5.379 | 5.379 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -0.13198223 -0.13198223 -142.9954 -142.9954 276.37898 276.37898 209089.96 209089.96 1925.2265 1925.2265 2000 44.659507 44.659507 -105.55594 -105.55594 290.60196 290.60196 279153.2 279153.2 961.4848 961.4848 Loop time of 13.7587 on 1 procs for 1000 steps with 4000 atoms Performance: 6.280 ns/day, 3.822 hours/ns, 72.682 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.883 | 12.883 | 12.883 | 0.0 | 93.63 Neigh | 0.41053 | 0.41053 | 0.41053 | 0.0 | 2.98 Comm | 0.11987 | 0.11987 | 0.11987 | 0.0 | 0.87 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.32748 | 0.32748 | 0.32748 | 0.0 | 2.38 Other | | 0.01794 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5344 ave 5344 max 5344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277556 ave 277556 max 277556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277556 Ave neighs/atom = 69.389 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.382 | 5.382 | 5.382 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 44.659507 44.659507 -105.55594 -105.55594 290.60196 290.60196 279153.2 279153.2 961.4848 961.4848 3000 66.462995 66.462995 -85.839247 -85.839247 294.63902 294.63902 349304.5 349304.5 582.6456 582.6456 Loop time of 11.8684 on 1 procs for 1000 steps with 4000 atoms Performance: 7.280 ns/day, 3.297 hours/ns, 84.257 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.04 | 11.04 | 11.04 | 0.0 | 93.02 Neigh | 0.29997 | 0.29997 | 0.29997 | 0.0 | 2.53 Comm | 0.076462 | 0.076462 | 0.076462 | 0.0 | 0.64 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.41425 | 0.41425 | 0.41425 | 0.0 | 3.49 Other | | 0.03751 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4841 ave 4841 max 4841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220752 ave 220752 max 220752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220752 Ave neighs/atom = 55.188 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.386 | 5.386 | 5.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 66.462995 66.462995 -85.839247 -85.839247 294.63902 294.63902 349304.5 349304.5 582.6456 582.6456 4000 82.617531 82.617531 -69.131812 -69.131812 293.5694 293.5694 426243.5 426243.5 441.84833 441.84833 Loop time of 8.04928 on 1 procs for 1000 steps with 4000 atoms Performance: 10.734 ns/day, 2.236 hours/ns, 124.235 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4907 | 7.4907 | 7.4907 | 0.0 | 93.06 Neigh | 0.23334 | 0.23334 | 0.23334 | 0.0 | 2.90 Comm | 0.033152 | 0.033152 | 0.033152 | 0.0 | 0.41 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.23484 | 0.23484 | 0.23484 | 0.0 | 2.92 Other | | 0.05725 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4449 ave 4449 max 4449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180802 ave 180802 max 180802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180802 Ave neighs/atom = 45.2005 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.39 | 5.39 | 5.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 82.617531 82.617531 -69.131812 -69.131812 293.5694 293.5694 426243.5 426243.5 441.84833 441.84833 5000 92.404663 92.404663 -58.40608 -58.40608 291.75361 291.75361 514402.26 514402.26 332.01252 332.01252 Loop time of 8.01231 on 1 procs for 1000 steps with 4000 atoms Performance: 10.783 ns/day, 2.226 hours/ns, 124.808 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2898 | 7.2898 | 7.2898 | 0.0 | 90.98 Neigh | 0.2122 | 0.2122 | 0.2122 | 0.0 | 2.65 Comm | 0.081201 | 0.081201 | 0.081201 | 0.0 | 1.01 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3724 | 0.3724 | 0.3724 | 0.0 | 4.65 Other | | 0.05663 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 149694 ave 149694 max 149694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149694 Ave neighs/atom = 37.4235 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.254541416038, Press = 344.427193627134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.395 | 5.395 | 5.395 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 92.404663 92.404663 -58.40608 -58.40608 291.75361 291.75361 514402.26 514402.26 332.01252 332.01252 6000 102.02054 102.02054 -48.708649 -48.708649 291.59583 291.59583 616438.1 616438.1 273.72669 273.72669 Loop time of 7.53248 on 1 procs for 1000 steps with 4000 atoms Performance: 11.470 ns/day, 2.092 hours/ns, 132.758 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8202 | 6.8202 | 6.8202 | 0.0 | 90.54 Neigh | 0.26104 | 0.26104 | 0.26104 | 0.0 | 3.47 Comm | 0.06864 | 0.06864 | 0.06864 | 0.0 | 0.91 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36619 | 0.36619 | 0.36619 | 0.0 | 4.86 Other | | 0.01635 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3790 ave 3790 max 3790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124982 ave 124982 max 124982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124982 Ave neighs/atom = 31.2455 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.08442218739, Press = 310.526473178401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.4 | 5.4 | 5.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 102.02054 102.02054 -48.708649 -48.708649 291.59583 291.59583 616438.1 616438.1 273.72669 273.72669 7000 110.07945 110.07945 -40.391158 -40.391158 291.0956 291.0956 734879.75 734879.75 232.73261 232.73261 Loop time of 6.5165 on 1 procs for 1000 steps with 4000 atoms Performance: 13.259 ns/day, 1.810 hours/ns, 153.457 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9065 | 5.9065 | 5.9065 | 0.0 | 90.64 Neigh | 0.14714 | 0.14714 | 0.14714 | 0.0 | 2.26 Comm | 0.027572 | 0.027572 | 0.027572 | 0.0 | 0.42 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39862 | 0.39862 | 0.39862 | 0.0 | 6.12 Other | | 0.03664 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3557 ave 3557 max 3557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105712 ave 105712 max 105712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105712 Ave neighs/atom = 26.428 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.118593314267, Press = 280.68853421996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.406 | 5.406 | 5.406 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 110.07945 110.07945 -40.391158 -40.391158 291.0956 291.0956 734879.75 734879.75 232.73261 232.73261 8000 117.75059 117.75059 -34.076286 -34.076286 293.71939 293.71939 874446 874446 186.9668 186.9668 Loop time of 5.84798 on 1 procs for 1000 steps with 4000 atoms Performance: 14.774 ns/day, 1.624 hours/ns, 170.999 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2417 | 5.2417 | 5.2417 | 0.0 | 89.63 Neigh | 0.21506 | 0.21506 | 0.21506 | 0.0 | 3.68 Comm | 0.086375 | 0.086375 | 0.086375 | 0.0 | 1.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2485 | 0.2485 | 0.2485 | 0.0 | 4.25 Other | | 0.05636 | | | 0.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3274 ave 3274 max 3274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 88962 ave 88962 max 88962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88962 Ave neighs/atom = 22.2405 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.030800276157, Press = 256.681830112071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.413 | 5.413 | 5.413 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 117.75059 117.75059 -34.076286 -34.076286 293.71939 293.71939 874446 874446 186.9668 186.9668 9000 123.94998 123.94998 -29.54971 -29.54971 296.95556 296.95556 1035858.4 1035858.4 157.02515 157.02515 Loop time of 4.7861 on 1 procs for 1000 steps with 4000 atoms Performance: 18.052 ns/day, 1.329 hours/ns, 208.938 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0739 | 4.0739 | 4.0739 | 0.0 | 85.12 Neigh | 0.25707 | 0.25707 | 0.25707 | 0.0 | 5.37 Comm | 0.044626 | 0.044626 | 0.044626 | 0.0 | 0.93 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39464 | 0.39464 | 0.39464 | 0.0 | 8.25 Other | | 0.01586 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3089 ave 3089 max 3089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74394 ave 74394 max 74394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74394 Ave neighs/atom = 18.5985 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.078720146697, Press = 235.012669989734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.419 | 5.419 | 5.419 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 123.94998 123.94998 -29.54971 -29.54971 296.95556 296.95556 1035858.4 1035858.4 157.02515 157.02515 10000 126.86742 126.86742 -24.418293 -24.418293 292.67247 292.67247 1228234.5 1228234.5 132.59875 132.59875 Loop time of 3.58304 on 1 procs for 1000 steps with 4000 atoms Performance: 24.114 ns/day, 0.995 hours/ns, 279.092 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9693 | 2.9693 | 2.9693 | 0.0 | 82.87 Neigh | 0.19317 | 0.19317 | 0.19317 | 0.0 | 5.39 Comm | 0.023009 | 0.023009 | 0.023009 | 0.0 | 0.64 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.38249 | 0.38249 | 0.38249 | 0.0 | 10.68 Other | | 0.01507 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2873 ave 2873 max 2873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63274 ave 63274 max 63274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63274 Ave neighs/atom = 15.8185 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.084267743584, Press = 217.160362726659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.427 | 5.427 | 5.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 126.86742 126.86742 -24.418293 -24.418293 292.67247 292.67247 1228234.5 1228234.5 132.59875 132.59875 11000 128.71321 128.71321 -21.608436 -21.608436 290.80741 290.80741 1453101.7 1453101.7 108.4596 108.4596 Loop time of 3.9941 on 1 procs for 1000 steps with 4000 atoms Performance: 21.632 ns/day, 1.109 hours/ns, 250.370 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2629 | 3.2629 | 3.2629 | 0.0 | 81.69 Neigh | 0.23104 | 0.23104 | 0.23104 | 0.0 | 5.78 Comm | 0.061902 | 0.061902 | 0.061902 | 0.0 | 1.55 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42333 | 0.42333 | 0.42333 | 0.0 | 10.60 Other | | 0.0149 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2721 ave 2721 max 2721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 53838 ave 53838 max 53838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53838 Ave neighs/atom = 13.4595 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.066972046758, Press = 201.212956254113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.435 | 5.435 | 5.435 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 128.71321 128.71321 -21.608436 -21.608436 290.80741 290.80741 1453101.7 1453101.7 108.4596 108.4596 12000 132.45198 132.45198 -18.118579 -18.118579 291.28895 291.28895 1717591.3 1717591.3 91.663527 91.663527 Loop time of 3.53914 on 1 procs for 1000 steps with 4000 atoms Performance: 24.413 ns/day, 0.983 hours/ns, 282.555 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8932 | 2.8932 | 2.8932 | 0.0 | 81.75 Neigh | 0.21596 | 0.21596 | 0.21596 | 0.0 | 6.10 Comm | 0.020766 | 0.020766 | 0.020766 | 0.0 | 0.59 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39417 | 0.39417 | 0.39417 | 0.0 | 11.14 Other | | 0.01504 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2541 ave 2541 max 2541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45830 ave 45830 max 45830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45830 Ave neighs/atom = 11.4575 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.916328233436, Press = 187.135615229177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.444 | 5.444 | 5.444 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 132.45198 132.45198 -18.118579 -18.118579 291.28895 291.28895 1717591.3 1717591.3 91.663527 91.663527 13000 135.92313 135.92313 -15.351482 -15.351482 292.65099 292.65099 2027642.1 2027642.1 78.099449 78.099449 Loop time of 3.09584 on 1 procs for 1000 steps with 4000 atoms Performance: 27.908 ns/day, 0.860 hours/ns, 323.014 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4803 | 2.4803 | 2.4803 | 0.0 | 80.12 Neigh | 0.16411 | 0.16411 | 0.16411 | 0.0 | 5.30 Comm | 0.039269 | 0.039269 | 0.039269 | 0.0 | 1.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37728 | 0.37728 | 0.37728 | 0.0 | 12.19 Other | | 0.03482 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2329 ave 2329 max 2329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38582 ave 38582 max 38582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38582 Ave neighs/atom = 9.6455 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.888414297586, Press = 174.533247279517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.463 | 5.463 | 5.463 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 135.92313 135.92313 -15.351482 -15.351482 292.65099 292.65099 2027642.1 2027642.1 78.099449 78.099449 14000 139.25932 139.25932 -12.693786 -12.693786 293.96359 293.96359 2392612.7 2392612.7 67.914487 67.914487 Loop time of 2.72896 on 1 procs for 1000 steps with 4000 atoms Performance: 31.660 ns/day, 0.758 hours/ns, 366.441 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1489 | 2.1489 | 2.1489 | 0.0 | 78.75 Neigh | 0.14284 | 0.14284 | 0.14284 | 0.0 | 5.23 Comm | 0.048387 | 0.048387 | 0.048387 | 0.0 | 1.77 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3743 | 0.3743 | 0.3743 | 0.0 | 13.72 Other | | 0.01444 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2127 ave 2127 max 2127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32862 ave 32862 max 32862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32862 Ave neighs/atom = 8.2155 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.909389465148, Press = 163.303139143293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 139.25932 139.25932 -12.693786 -12.693786 293.96359 293.96359 2392612.7 2392612.7 67.914487 67.914487 15000 139.66876 139.66876 -11.260536 -11.260536 291.98295 291.98295 2824343 2824343 56.203685 56.203685 Loop time of 2.60996 on 1 procs for 1000 steps with 4000 atoms Performance: 33.104 ns/day, 0.725 hours/ns, 383.147 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0683 | 2.0683 | 2.0683 | 0.0 | 79.25 Neigh | 0.057734 | 0.057734 | 0.057734 | 0.0 | 2.21 Comm | 0.037453 | 0.037453 | 0.037453 | 0.0 | 1.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41225 | 0.41225 | 0.41225 | 0.0 | 15.80 Other | | 0.03422 | | | 1.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2056 ave 2056 max 2056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27626 ave 27626 max 27626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27626 Ave neighs/atom = 6.9065 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.936598751237, Press = 153.247575740298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.485 | 5.485 | 5.485 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 139.66876 139.66876 -11.260536 -11.260536 291.98295 291.98295 2824343 2824343 56.203685 56.203685 16000 141.79632 141.79632 -9.057966 -9.057966 291.83785 291.83785 3332299.2 3332299.2 47.814222 47.814222 Loop time of 2.52083 on 1 procs for 1000 steps with 4000 atoms Performance: 34.274 ns/day, 0.700 hours/ns, 396.695 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7862 | 1.7862 | 1.7862 | 0.0 | 70.86 Neigh | 0.13047 | 0.13047 | 0.13047 | 0.0 | 5.18 Comm | 0.056704 | 0.056704 | 0.056704 | 0.0 | 2.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.51334 | 0.51334 | 0.51334 | 0.0 | 20.36 Other | | 0.03407 | | | 1.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1898 ave 1898 max 1898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23676 ave 23676 max 23676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23676 Ave neighs/atom = 5.919 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.964227952121, Press = 144.166266391667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.51 | 5.51 | 5.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 141.79632 141.79632 -9.057966 -9.057966 291.83785 291.83785 3332299.2 3332299.2 47.814222 47.814222 17000 143.40184 143.40184 -7.9751973 -7.9751973 292.84914 292.84914 3928293.7 3928293.7 40.771407 40.771407 Loop time of 2.10294 on 1 procs for 1000 steps with 4000 atoms Performance: 41.085 ns/day, 0.584 hours/ns, 475.525 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6132 | 1.6132 | 1.6132 | 0.0 | 76.71 Neigh | 0.10477 | 0.10477 | 0.10477 | 0.0 | 4.98 Comm | 0.055765 | 0.055765 | 0.055765 | 0.0 | 2.65 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31528 | 0.31528 | 0.31528 | 0.0 | 14.99 Other | | 0.0139 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1805 ave 1805 max 1805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19942 ave 19942 max 19942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19942 Ave neighs/atom = 4.9855 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.976984675002, Press = 135.91554800949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.538 | 5.538 | 5.538 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 143.40184 143.40184 -7.9751973 -7.9751973 292.84914 292.84914 3928293.7 3928293.7 40.771407 40.771407 18000 144.20184 144.20184 -6.7258927 -6.7258927 291.97993 291.97993 4634403.4 4634403.4 34.752632 34.752632 Loop time of 2.03291 on 1 procs for 1000 steps with 4000 atoms Performance: 42.501 ns/day, 0.565 hours/ns, 491.907 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5569 | 1.5569 | 1.5569 | 0.0 | 76.59 Neigh | 0.047249 | 0.047249 | 0.047249 | 0.0 | 2.32 Comm | 0.015808 | 0.015808 | 0.015808 | 0.0 | 0.78 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39881 | 0.39881 | 0.39881 | 0.0 | 19.62 Other | | 0.0141 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1695 ave 1695 max 1695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16708 ave 16708 max 16708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16708 Ave neighs/atom = 4.177 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.056084107078, Press = 128.444329574371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.553 | 5.553 | 5.553 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 144.20184 144.20184 -6.7258927 -6.7258927 291.97993 291.97993 4634403.4 4634403.4 34.752632 34.752632 19000 146.79371 146.79371 -5.6922271 -5.6922271 294.99438 294.99438 5461219.6 5461219.6 29.257807 29.257807 Loop time of 2.21376 on 1 procs for 1000 steps with 4000 atoms Performance: 39.029 ns/day, 0.615 hours/ns, 451.720 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5763 | 1.5763 | 1.5763 | 0.0 | 71.20 Neigh | 0.11309 | 0.11309 | 0.11309 | 0.0 | 5.11 Comm | 0.054921 | 0.054921 | 0.054921 | 0.0 | 2.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4155 | 0.4155 | 0.4155 | 0.0 | 18.77 Other | | 0.05396 | | | 2.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1586 ave 1586 max 1586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13928 ave 13928 max 13928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13928 Ave neighs/atom = 3.482 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.005116321095, Press = 121.614483803688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.586 | 5.586 | 5.586 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 146.79371 146.79371 -5.6922271 -5.6922271 294.99438 294.99438 5461219.6 5461219.6 29.257807 29.257807 20000 147.68846 147.68846 -4.8408472 -4.8408472 295.07829 295.07829 6430165.8 6430165.8 24.789799 24.789799 Loop time of 2.12159 on 1 procs for 1000 steps with 4000 atoms Performance: 40.724 ns/day, 0.589 hours/ns, 471.344 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.54 | 1.54 | 1.54 | 0.0 | 72.59 Neigh | 0.081678 | 0.081678 | 0.081678 | 0.0 | 3.85 Comm | 0.04408 | 0.04408 | 0.04408 | 0.0 | 2.08 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42226 | 0.42226 | 0.42226 | 0.0 | 19.90 Other | | 0.03351 | | | 1.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1506 ave 1506 max 1506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11814 ave 11814 max 11814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11814 Ave neighs/atom = 2.9535 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.010780120948, Press = 115.358281733058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.623 | 5.623 | 5.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 147.68846 147.68846 -4.8408472 -4.8408472 295.07829 295.07829 6430165.8 6430165.8 24.789799 24.789799 21000 150.17602 150.17602 -3.8236685 -3.8236685 297.92283 297.92283 7571099.1 7571099.1 21.695589 21.695589 Loop time of 1.50966 on 1 procs for 1000 steps with 4000 atoms Performance: 57.231 ns/day, 0.419 hours/ns, 662.399 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1176 | 1.1176 | 1.1176 | 0.0 | 74.03 Neigh | 0.060103 | 0.060103 | 0.060103 | 0.0 | 3.98 Comm | 0.01342 | 0.01342 | 0.01342 | 0.0 | 0.89 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3053 | 0.3053 | 0.3053 | 0.0 | 20.22 Other | | 0.01316 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1423 ave 1423 max 1423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10134 ave 10134 max 10134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10134 Ave neighs/atom = 2.5335 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.030189464099, Press = 109.634158844843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.663 | 5.663 | 5.663 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 150.17602 150.17602 -3.8236685 -3.8236685 297.92283 297.92283 7571099.1 7571099.1 21.695589 21.695589 22000 147.77632 147.77632 -3.4670877 -3.4670877 292.59063 292.59063 8906837.9 8906837.9 17.71808 17.71808 Loop time of 1.42456 on 1 procs for 1000 steps with 4000 atoms Performance: 60.650 ns/day, 0.396 hours/ns, 701.973 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99777 | 0.99777 | 0.99777 | 0.0 | 70.04 Neigh | 0.040727 | 0.040727 | 0.040727 | 0.0 | 2.86 Comm | 0.033197 | 0.033197 | 0.033197 | 0.0 | 2.33 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.33993 | 0.33993 | 0.33993 | 0.0 | 23.86 Other | | 0.0129 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1362 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8614 ave 8614 max 8614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8614 Ave neighs/atom = 2.1535 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.027118810127, Press = 104.368858889178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.707 | 5.707 | 5.707 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 147.77632 147.77632 -3.4670877 -3.4670877 292.59063 292.59063 8906837.9 8906837.9 17.71808 17.71808 23000 146.34616 146.34616 -2.7396688 -2.7396688 288.41664 288.41664 10479753 10479753 15.086645 15.086645 Loop time of 1.57381 on 1 procs for 1000 steps with 4000 atoms Performance: 54.899 ns/day, 0.437 hours/ns, 635.402 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1776 | 1.1776 | 1.1776 | 0.0 | 74.83 Neigh | 0.058693 | 0.058693 | 0.058693 | 0.0 | 3.73 Comm | 0.052487 | 0.052487 | 0.052487 | 0.0 | 3.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27194 | 0.27194 | 0.27194 | 0.0 | 17.28 Other | | 0.01305 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1263 ave 1263 max 1263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7444 Ave neighs/atom = 1.861 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.064161679541, Press = 99.5284402806379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.756 | 5.756 | 5.756 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 146.34616 146.34616 -2.7396688 -2.7396688 288.41664 288.41664 10479753 10479753 15.086645 15.086645 24000 149.34503 149.34503 -2.5737846 -2.5737846 293.89725 293.89725 12316105 12316105 13.066149 13.066149 Loop time of 1.44614 on 1 procs for 1000 steps with 4000 atoms Performance: 59.745 ns/day, 0.402 hours/ns, 691.497 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92861 | 0.92861 | 0.92861 | 0.0 | 64.21 Neigh | 0.13779 | 0.13779 | 0.13779 | 0.0 | 9.53 Comm | 0.032243 | 0.032243 | 0.032243 | 0.0 | 2.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29413 | 0.29413 | 0.29413 | 0.0 | 20.34 Other | | 0.05333 | | | 3.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1204 ave 1204 max 1204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6328 ave 6328 max 6328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6328 Ave neighs/atom = 1.582 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.044955334599, Press = 95.0594891260382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.809 | 5.809 | 5.809 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 149.34503 149.34503 -2.5737846 -2.5737846 293.89725 293.89725 12316105 12316105 13.066149 13.066149 25000 149.9533 149.9533 -2.1661935 -2.1661935 294.28548 294.28548 14467219 14467219 11.160794 11.160794 Loop time of 1.28221 on 1 procs for 1000 steps with 4000 atoms Performance: 67.384 ns/day, 0.356 hours/ns, 779.904 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83926 | 0.83926 | 0.83926 | 0.0 | 65.45 Neigh | 0.057672 | 0.057672 | 0.057672 | 0.0 | 4.50 Comm | 0.011567 | 0.011567 | 0.011567 | 0.0 | 0.90 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.34086 | 0.34086 | 0.34086 | 0.0 | 26.58 Other | | 0.03281 | | | 2.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1172 ave 1172 max 1172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5346 ave 5346 max 5346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5346 Ave neighs/atom = 1.3365 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.033816800002, Press = 90.9289781235926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.896 | 5.896 | 5.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 149.9533 149.9533 -2.1661935 -2.1661935 294.28548 294.28548 14467219 14467219 11.160794 11.160794 26000 150.66699 150.66699 -1.9693043 -1.9693043 295.28527 295.28527 16995425 16995425 9.5424527 9.5424527 Loop time of 1.31115 on 1 procs for 1000 steps with 4000 atoms Performance: 65.896 ns/day, 0.364 hours/ns, 762.690 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87947 | 0.87947 | 0.87947 | 0.0 | 67.08 Neigh | 0.10267 | 0.10267 | 0.10267 | 0.0 | 7.83 Comm | 0.031616 | 0.031616 | 0.031616 | 0.0 | 2.41 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.28456 | 0.28456 | 0.28456 | 0.0 | 21.70 Other | | 0.0128 | | | 0.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1105 ave 1105 max 1105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4468 ave 4468 max 4468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4468 Ave neighs/atom = 1.117 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.040882358232, Press = 87.1070746647491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.96 | 5.96 | 5.96 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 150.66699 150.66699 -1.9693043 -1.9693043 295.28527 295.28527 16995425 16995425 9.5424527 9.5424527 27000 147.73601 147.73601 -1.4308152 -1.4308152 288.57335 288.57335 19965899 19965899 8.003412 8.003412 Loop time of 1.16155 on 1 procs for 1000 steps with 4000 atoms Performance: 74.384 ns/day, 0.323 hours/ns, 860.922 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66369 | 0.66369 | 0.66369 | 0.0 | 57.14 Neigh | 0.080876 | 0.080876 | 0.080876 | 0.0 | 6.96 Comm | 0.051209 | 0.051209 | 0.051209 | 0.0 | 4.41 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31304 | 0.31304 | 0.31304 | 0.0 | 26.95 Other | | 0.0527 | | | 4.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1039 ave 1039 max 1039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3838 ave 3838 max 3838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3838 Ave neighs/atom = 0.9595 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.057622676706, Press = 83.5638324146995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.066 | 6.066 | 6.066 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 147.73601 147.73601 -1.4308152 -1.4308152 288.57335 288.57335 19965899 19965899 8.003412 8.003412 28000 150.49824 150.49824 -1.510503 -1.510503 294.07122 294.07122 23432845 23432845 6.8714842 6.8714842 Loop time of 1.33685 on 1 procs for 1000 steps with 4000 atoms Performance: 64.629 ns/day, 0.371 hours/ns, 748.025 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76428 | 0.76428 | 0.76428 | 0.0 | 57.17 Neigh | 0.16336 | 0.16336 | 0.16336 | 0.0 | 12.22 Comm | 0.010754 | 0.010754 | 0.010754 | 0.0 | 0.80 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.34612 | 0.34612 | 0.34612 | 0.0 | 25.89 Other | | 0.05232 | | | 3.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 991 ave 991 max 991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3202 ave 3202 max 3202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3202 Ave neighs/atom = 0.8005 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.013321403549, Press = 80.2690033054997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.184 | 6.184 | 6.184 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 150.49824 150.49824 -1.510503 -1.510503 294.07122 294.07122 23432845 23432845 6.8714842 6.8714842 29000 150.63893 150.63893 -1.0975555 -1.0975555 293.54453 293.54453 27506435 27506435 5.865591 5.865591 Loop time of 1.20493 on 1 procs for 1000 steps with 4000 atoms Performance: 71.705 ns/day, 0.335 hours/ns, 829.922 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69735 | 0.69735 | 0.69735 | 0.0 | 57.87 Neigh | 0.092713 | 0.092713 | 0.092713 | 0.0 | 7.69 Comm | 0.040647 | 0.040647 | 0.040647 | 0.0 | 3.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36187 | 0.36187 | 0.36187 | 0.0 | 30.03 Other | | 0.01233 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 947 ave 947 max 947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2678 ave 2678 max 2678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2678 Ave neighs/atom = 0.6695 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.012445442667, Press = 77.2028674301923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.314 | 6.314 | 6.314 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 150.63893 150.63893 -1.0975555 -1.0975555 293.54453 293.54453 27506435 27506435 5.865591 5.865591 30000 152.58029 152.58029 -1.0637224 -1.0637224 297.23476 297.23476 32272705 32272705 5.0418878 5.0418878 Loop time of 1.20698 on 1 procs for 1000 steps with 4000 atoms Performance: 71.584 ns/day, 0.335 hours/ns, 828.516 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68892 | 0.68892 | 0.68892 | 0.0 | 57.08 Neigh | 0.11513 | 0.11513 | 0.11513 | 0.0 | 9.54 Comm | 0.030298 | 0.030298 | 0.030298 | 0.0 | 2.51 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.36051 | 0.36051 | 0.36051 | 0.0 | 29.87 Other | | 0.0121 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 909 ave 909 max 909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2328 Ave neighs/atom = 0.582 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.037485647742, Press = 74.3431920833737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.457 | 6.457 | 6.457 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 152.58029 152.58029 -1.0637224 -1.0637224 297.23476 297.23476 32272705 32272705 5.0418878 5.0418878 31000 146.12763 146.12763 -0.80187684 -0.80187684 284.24509 284.24509 37852206 37852206 4.1153682 4.1153682 Loop time of 0.986938 on 1 procs for 1000 steps with 4000 atoms Performance: 87.543 ns/day, 0.274 hours/ns, 1013.235 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50099 | 0.50099 | 0.50099 | 0.0 | 50.76 Neigh | 0.12233 | 0.12233 | 0.12233 | 0.0 | 12.40 Comm | 0.0099344 | 0.0099344 | 0.0099344 | 0.0 | 1.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34156 | 0.34156 | 0.34156 | 0.0 | 34.61 Other | | 0.01209 | | | 1.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 855 ave 855 max 855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2006 ave 2006 max 2006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2006 Ave neighs/atom = 0.5015 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.015088348595, Press = 71.6718151400909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.613 | 6.613 | 6.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 146.12763 146.12763 -0.80187684 -0.80187684 284.24509 284.24509 37852206 37852206 4.1153682 4.1153682 32000 150.41553 150.41553 -0.70705181 -0.70705181 292.35687 292.35687 44356004 44356004 3.6240503 3.6240503 Loop time of 1.32176 on 1 procs for 1000 steps with 4000 atoms Performance: 65.367 ns/day, 0.367 hours/ns, 756.566 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7365 | 0.7365 | 0.7365 | 0.0 | 55.72 Neigh | 0.14789 | 0.14789 | 0.14789 | 0.0 | 11.19 Comm | 0.0094535 | 0.0094535 | 0.0094535 | 0.0 | 0.72 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.39675 | 0.39675 | 0.39675 | 0.0 | 30.02 Other | | 0.03113 | | | 2.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 811 ave 811 max 811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1690 ave 1690 max 1690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1690 Ave neighs/atom = 0.4225 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.988364817577, Press = 69.1720585959116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.844 | 6.844 | 6.844 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 150.41553 150.41553 -0.70705181 -0.70705181 292.35687 292.35687 44356004 44356004 3.6240503 3.6240503 33000 150.49456 150.49456 -0.64687789 -0.64687789 292.39336 292.39336 51990058 51990058 3.0992719 3.0992719 Loop time of 1.16482 on 1 procs for 1000 steps with 4000 atoms Performance: 74.175 ns/day, 0.324 hours/ns, 858.504 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65821 | 0.65821 | 0.65821 | 0.0 | 56.51 Neigh | 0.092771 | 0.092771 | 0.092771 | 0.0 | 7.96 Comm | 0.029451 | 0.029451 | 0.029451 | 0.0 | 2.53 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3723 | 0.3723 | 0.3723 | 0.0 | 31.96 Other | | 0.01206 | | | 1.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 755 ave 755 max 755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1536 ave 1536 max 1536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1536 Ave neighs/atom = 0.384 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.984310343567, Press = 66.8301617702111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.101 | 7.101 | 7.101 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 150.49456 150.49456 -0.64687789 -0.64687789 292.39336 292.39336 51990058 51990058 3.0992719 3.0992719 34000 150.94338 150.94338 -0.42266938 -0.42266938 292.82789 292.82789 60902386 60902386 2.6772648 2.6772648 Loop time of 1.19108 on 1 procs for 1000 steps with 4000 atoms Performance: 72.539 ns/day, 0.331 hours/ns, 839.571 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71286 | 0.71286 | 0.71286 | 0.0 | 59.85 Neigh | 0.13952 | 0.13952 | 0.13952 | 0.0 | 11.71 Comm | 0.029745 | 0.029745 | 0.029745 | 0.0 | 2.50 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29661 | 0.29661 | 0.29661 | 0.0 | 24.90 Other | | 0.01232 | | | 1.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 728 ave 728 max 728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1284 ave 1284 max 1284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1284 Ave neighs/atom = 0.321 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.951754128516, Press = 64.6320137351048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.313 | 7.313 | 7.313 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 150.94338 150.94338 -0.42266938 -0.42266938 292.82789 292.82789 60902386 60902386 2.6772648 2.6772648 35000 153.26267 153.26267 -0.43383512 -0.43383512 297.33631 297.33631 71341949 71341949 2.299466 2.299466 Loop time of 1.07988 on 1 procs for 1000 steps with 4000 atoms Performance: 80.009 ns/day, 0.300 hours/ns, 926.031 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6321 | 0.6321 | 0.6321 | 0.0 | 58.53 Neigh | 0.12414 | 0.12414 | 0.12414 | 0.0 | 11.50 Comm | 0.029342 | 0.029342 | 0.029342 | 0.0 | 2.72 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.26253 | 0.26253 | 0.26253 | 0.0 | 24.31 Other | | 0.03174 | | | 2.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 711 ave 711 max 711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1064 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1064 Ave neighs/atom = 0.266 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.937199154163, Press = 62.5662347786933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.621 | 7.621 | 7.621 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 153.26267 153.26267 -0.43383512 -0.43383512 297.33631 297.33631 71341949 71341949 2.299466 2.299466 36000 149.69539 149.69539 -0.40706076 -0.40706076 290.38337 290.38337 83580821 83580821 1.91371 1.91371 Loop time of 1.08116 on 1 procs for 1000 steps with 4000 atoms Performance: 79.914 ns/day, 0.300 hours/ns, 924.934 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48534 | 0.48534 | 0.48534 | 0.0 | 44.89 Neigh | 0.13132 | 0.13132 | 0.13132 | 0.0 | 12.15 Comm | 0.0091174 | 0.0091174 | 0.0091174 | 0.0 | 0.84 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40353 | 0.40353 | 0.40353 | 0.0 | 37.32 Other | | 0.05181 | | | 4.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 671 ave 671 max 671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 932 ave 932 max 932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 932 Ave neighs/atom = 0.233 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.945642389072, Press = 60.6219506113695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.049 | 8.049 | 8.049 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 149.69539 149.69539 -0.40706076 -0.40706076 290.38337 290.38337 83580821 83580821 1.91371 1.91371 37000 149.58284 149.58284 -0.32889505 -0.32889505 290.01441 290.01441 97759365 97759365 1.632938 1.632938 Loop time of 1.0511 on 1 procs for 1000 steps with 4000 atoms Performance: 82.200 ns/day, 0.292 hours/ns, 951.389 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45961 | 0.45961 | 0.45961 | 0.0 | 43.73 Neigh | 0.13255 | 0.13255 | 0.13255 | 0.0 | 12.61 Comm | 0.0086386 | 0.0086386 | 0.0086386 | 0.0 | 0.82 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39918 | 0.39918 | 0.39918 | 0.0 | 37.98 Other | | 0.05108 | | | 4.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 643 ave 643 max 643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 802 ave 802 max 802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802 Ave neighs/atom = 0.2005 Neighbor list builds = 43 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.878734909309, Press = 58.7887025985054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.428 | 8.428 | 8.428 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 149.58284 149.58284 -0.32889505 -0.32889505 290.01441 290.01441 97759365 97759365 1.632938 1.632938 38000 151.44493 151.44493 -0.32195765 -0.32195765 293.60333 293.60333 1.1440706e+08 1.1440706e+08 1.4163255 1.4163255 Loop time of 1.1334 on 1 procs for 1000 steps with 4000 atoms Performance: 76.231 ns/day, 0.315 hours/ns, 882.299 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49431 | 0.49431 | 0.49431 | 0.0 | 43.61 Neigh | 0.20549 | 0.20549 | 0.20549 | 0.0 | 18.13 Comm | 0.0089061 | 0.0089061 | 0.0089061 | 0.0 | 0.79 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41306 | 0.41306 | 0.41306 | 0.0 | 36.44 Other | | 0.01161 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 599 ave 599 max 599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714 ave 714 max 714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714 Ave neighs/atom = 0.1785 Neighbor list builds = 45 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.860255800989, Press = 57.0587069133121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.95 | 8.95 | 8.95 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 151.44493 151.44493 -0.32195765 -0.32195765 293.60333 293.60333 1.1440706e+08 1.1440706e+08 1.4163255 1.4163255 39000 150.93233 150.93233 -0.26614282 -0.26614282 292.5037 292.5037 1.3390307e+08 1.3390307e+08 1.2056593 1.2056593 Loop time of 0.972091 on 1 procs for 1000 steps with 4000 atoms Performance: 88.881 ns/day, 0.270 hours/ns, 1028.710 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45359 | 0.45359 | 0.45359 | 0.0 | 46.66 Neigh | 0.23658 | 0.23658 | 0.23658 | 0.0 | 24.34 Comm | 0.0085382 | 0.0085382 | 0.0085382 | 0.0 | 0.88 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2625 | 0.2625 | 0.2625 | 0.0 | 27.00 Other | | 0.01085 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 563 ave 563 max 563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 614 ave 614 max 614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 614 Ave neighs/atom = 0.1535 Neighbor list builds = 48 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.86793721389, Press = 55.4237861331476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.528 | 9.528 | 9.528 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 150.93233 150.93233 -0.26614282 -0.26614282 292.5037 292.5037 1.3390307e+08 1.3390307e+08 1.2056593 1.2056593 40000 152.16179 152.16179 -0.18366869 -0.18366869 294.72262 294.72262 1.5662003e+08 1.5662003e+08 1.0380448 1.0380448 Loop time of 1.16017 on 1 procs for 1000 steps with 4000 atoms Performance: 74.472 ns/day, 0.322 hours/ns, 861.943 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52619 | 0.52619 | 0.52619 | 0.0 | 45.35 Neigh | 0.2037 | 0.2037 | 0.2037 | 0.0 | 17.56 Comm | 0.028301 | 0.028301 | 0.028301 | 0.0 | 2.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37125 | 0.37125 | 0.37125 | 0.0 | 32.00 Other | | 0.0307 | | | 2.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 525 ave 525 max 525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496 Ave neighs/atom = 0.124 Neighbor list builds = 50 Dangerous builds = 0 if "${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 156620028.660578 A^3 has become larger than 148217331.689156 A^3. Aborting calculation. Total wall time: 0:02:22