# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5878697186708446*${_u_distance} variable latticeconst_converted equal 3.5878697186708446*1 lattice fcc ${latticeconst_converted} lattice fcc 3.58786971867084 Lattice spacing in x,y,z = 3.58787 3.58787 3.58787 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.8787 35.8787 35.8787) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000483036 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EMT_Asap_MetalGlass_PaduraruKenoufiBailey_2007_CuZr__MO_987541074959_001 pair_coeff * * Cu mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 46185.9620292588 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 46185.9620292588/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 46185.9620292588/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 46185.9620292588/(1*1*${_u_distance}) variable V0_metal equal 46185.9620292588/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 46185.9620292588*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 46185.9620292588 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.29999 ghost atom cutoff = 8.29999 binsize = 4.14999, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.29999 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13923.793 -13923.793 -14085.664 -14085.664 313.15 313.15 46185.962 46185.962 3743.4473 3743.4473 1000 -13744.23 -13744.23 -13909.069 -13909.069 318.89183 318.89183 47061.163 47061.163 1002.4245 1002.4245 Loop time of 100.434 on 1 procs for 1000 steps with 4000 atoms Performance: 0.860 ns/day, 27.898 hours/ns, 9.957 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.957 | 99.957 | 99.957 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13115 | 0.13115 | 0.13115 | 0.0 | 0.13 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.30469 | 0.30469 | 0.30469 | 0.0 | 0.30 Other | | 0.04059 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13744.23 -13744.23 -13909.069 -13909.069 318.89183 318.89183 47061.163 47061.163 1002.4245 1002.4245 2000 -13762.723 -13762.723 -13920.613 -13920.613 305.44991 305.44991 47049.443 47049.443 -401.06031 -401.06031 Loop time of 100.659 on 1 procs for 1000 steps with 4000 atoms Performance: 0.858 ns/day, 27.961 hours/ns, 9.935 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.21 | 100.21 | 100.21 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051323 | 0.051323 | 0.051323 | 0.0 | 0.05 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.37395 | 0.37395 | 0.37395 | 0.0 | 0.37 Other | | 0.02053 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804348 ave 804348 max 804348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804348 Ave neighs/atom = 201.087 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13762.723 -13762.723 -13920.613 -13920.613 305.44991 305.44991 47049.443 47049.443 -401.06031 -401.06031 3000 -13750.197 -13750.197 -13911.59 -13911.59 312.22535 312.22535 47121.674 47121.674 -1153.6704 -1153.6704 Loop time of 101.238 on 1 procs for 1000 steps with 4000 atoms Performance: 0.853 ns/day, 28.122 hours/ns, 9.878 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.88 | 100.88 | 100.88 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12153 | 0.12153 | 0.12153 | 0.0 | 0.12 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.21689 | 0.21689 | 0.21689 | 0.0 | 0.21 Other | | 0.02078 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803958 ave 803958 max 803958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803958 Ave neighs/atom = 200.989 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13750.197 -13750.197 -13911.59 -13911.59 312.22535 312.22535 47121.674 47121.674 -1153.6704 -1153.6704 4000 -13761.113 -13761.113 -13920.755 -13920.755 308.83773 308.83773 47021.227 47021.227 510.49948 510.49948 Loop time of 98.8543 on 1 procs for 1000 steps with 4000 atoms Performance: 0.874 ns/day, 27.460 hours/ns, 10.116 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.428 | 98.428 | 98.428 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091542 | 0.091542 | 0.091542 | 0.0 | 0.09 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.29427 | 0.29427 | 0.29427 | 0.0 | 0.30 Other | | 0.0407 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803644 ave 803644 max 803644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803644 Ave neighs/atom = 200.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13761.113 -13761.113 -13920.755 -13920.755 308.83773 308.83773 47021.227 47021.227 510.49948 510.49948 5000 -13751.603 -13751.603 -13911.97 -13911.97 310.23969 310.23969 47037.736 47037.736 1168.4286 1168.4286 Loop time of 101.322 on 1 procs for 1000 steps with 4000 atoms Performance: 0.853 ns/day, 28.145 hours/ns, 9.870 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.86 | 100.86 | 100.86 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11107 | 0.11107 | 0.11107 | 0.0 | 0.11 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.33341 | 0.33341 | 0.33341 | 0.0 | 0.33 Other | | 0.02049 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804206 ave 804206 max 804206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804206 Ave neighs/atom = 201.052 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 317.950149126878, Press = 687.776806683493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13751.603 -13751.603 -13911.97 -13911.97 310.23969 310.23969 47037.736 47037.736 1168.4286 1168.4286 6000 -13759.535 -13759.535 -13921.754 -13921.754 313.82441 313.82441 47091.927 47091.927 -1720.0181 -1720.0181 Loop time of 109.483 on 1 procs for 1000 steps with 4000 atoms Performance: 0.789 ns/day, 30.412 hours/ns, 9.134 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109 | 109 | 109 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071307 | 0.071307 | 0.071307 | 0.0 | 0.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39244 | 0.39244 | 0.39244 | 0.0 | 0.36 Other | | 0.02061 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804514 ave 804514 max 804514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804514 Ave neighs/atom = 201.129 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.129063516186, Press = 47.8898855246853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13759.535 -13759.535 -13921.754 -13921.754 313.82441 313.82441 47091.927 47091.927 -1720.0181 -1720.0181 7000 -13753.939 -13753.939 -13912.858 -13912.858 307.4395 307.4395 47054.086 47054.086 532.64553 532.64553 Loop time of 115.813 on 1 procs for 1000 steps with 4000 atoms Performance: 0.746 ns/day, 32.170 hours/ns, 8.635 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.39 | 115.39 | 115.39 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08929 | 0.08929 | 0.08929 | 0.0 | 0.08 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.29717 | 0.29717 | 0.29717 | 0.0 | 0.26 Other | | 0.04042 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803548 ave 803548 max 803548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803548 Ave neighs/atom = 200.887 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.426481399257, Press = -2.99819880425498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13753.939 -13753.939 -13912.858 -13912.858 307.4395 307.4395 47054.086 47054.086 532.64553 532.64553 8000 -13755.292 -13755.292 -13919.03 -13919.03 316.76387 316.76387 47039.494 47039.494 301.50519 301.50519 Loop time of 128.444 on 1 procs for 1000 steps with 4000 atoms Performance: 0.673 ns/day, 35.679 hours/ns, 7.786 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.96 | 127.96 | 127.96 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13087 | 0.13087 | 0.13087 | 0.0 | 0.10 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.31633 | 0.31633 | 0.31633 | 0.0 | 0.25 Other | | 0.04043 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804156 ave 804156 max 804156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804156 Ave neighs/atom = 201.039 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.985905500188, Press = 11.5742751100221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13755.292 -13755.292 -13919.03 -13919.03 316.76387 316.76387 47039.494 47039.494 301.50519 301.50519 9000 -13753.815 -13753.815 -13918.19 -13918.19 317.99523 317.99523 47033.397 47033.397 594.00428 594.00428 Loop time of 130.432 on 1 procs for 1000 steps with 4000 atoms Performance: 0.662 ns/day, 36.231 hours/ns, 7.667 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.86 | 129.86 | 129.86 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1711 | 0.1711 | 0.1711 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35619 | 0.35619 | 0.35619 | 0.0 | 0.27 Other | | 0.0406 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804012 ave 804012 max 804012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804012 Ave neighs/atom = 201.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.601401476398, Press = 19.1546401148078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13753.815 -13753.815 -13918.19 -13918.19 317.99523 317.99523 47033.397 47033.397 594.00428 594.00428 10000 -13752.31 -13752.31 -13915.707 -13915.707 316.10335 316.10335 47144.655 47144.655 -2338.7473 -2338.7473 Loop time of 124.947 on 1 procs for 1000 steps with 4000 atoms Performance: 0.691 ns/day, 34.708 hours/ns, 8.003 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.28 | 124.28 | 124.28 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11059 | 0.11059 | 0.11059 | 0.0 | 0.09 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.47291 | 0.47291 | 0.47291 | 0.0 | 0.38 Other | | 0.08077 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804366 ave 804366 max 804366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804366 Ave neighs/atom = 201.091 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.609150277805, Press = 10.2885767460158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13752.31 -13752.31 -13915.707 -13915.707 316.10335 316.10335 47144.655 47144.655 -2338.7473 -2338.7473 11000 -13756.631 -13756.631 -13919.537 -13919.537 315.15143 315.15143 47069.72 47069.72 -717.95838 -717.95838 Loop time of 124.448 on 1 procs for 1000 steps with 4000 atoms Performance: 0.694 ns/day, 34.569 hours/ns, 8.035 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.78 | 123.78 | 123.78 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090546 | 0.090546 | 0.090546 | 0.0 | 0.07 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.53887 | 0.53887 | 0.53887 | 0.0 | 0.43 Other | | 0.04055 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803024 ave 803024 max 803024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803024 Ave neighs/atom = 200.756 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.007947441069, Press = -5.49098915575544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13756.631 -13756.631 -13919.537 -13919.537 315.15143 315.15143 47069.72 47069.72 -717.95838 -717.95838 12000 -13749.861 -13749.861 -13916.193 -13916.193 321.78245 321.78245 47009.489 47009.489 1577.2246 1577.2246 Loop time of 125.127 on 1 procs for 1000 steps with 4000 atoms Performance: 0.691 ns/day, 34.757 hours/ns, 7.992 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.6 | 124.6 | 124.6 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16913 | 0.16913 | 0.16913 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2662 | 0.2662 | 0.2662 | 0.0 | 0.21 Other | | 0.09063 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803822 ave 803822 max 803822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803822 Ave neighs/atom = 200.956 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.163731797308, Press = 2.21907266870428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13749.861 -13749.861 -13916.193 -13916.193 321.78245 321.78245 47009.489 47009.489 1577.2246 1577.2246 13000 -13757.591 -13757.591 -13918.396 -13918.396 311.08769 311.08769 47034.429 47034.429 439.46392 439.46392 Loop time of 123.604 on 1 procs for 1000 steps with 4000 atoms Performance: 0.699 ns/day, 34.334 hours/ns, 8.090 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123 | 123 | 123 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07075 | 0.07075 | 0.07075 | 0.0 | 0.06 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45297 | 0.45297 | 0.45297 | 0.0 | 0.37 Other | | 0.08038 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804464 ave 804464 max 804464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804464 Ave neighs/atom = 201.116 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.472418963447, Press = 6.43280519721094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13757.591 -13757.591 -13918.396 -13918.396 311.08769 311.08769 47034.429 47034.429 439.46392 439.46392 14000 -13752.737 -13752.737 -13914.121 -13914.121 312.20969 312.20969 47059.778 47059.778 261.30615 261.30615 Loop time of 119.86 on 1 procs for 1000 steps with 4000 atoms Performance: 0.721 ns/day, 33.295 hours/ns, 8.343 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.32 | 119.32 | 119.32 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11069 | 0.11069 | 0.11069 | 0.0 | 0.09 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.41321 | 0.41321 | 0.41321 | 0.0 | 0.34 Other | | 0.0205 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804176 ave 804176 max 804176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804176 Ave neighs/atom = 201.044 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.518646328321, Press = 4.17067454461819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13752.737 -13752.737 -13914.121 -13914.121 312.20969 312.20969 47059.778 47059.778 261.30615 261.30615 15000 -13758.503 -13758.503 -13920.112 -13920.112 312.64401 312.64401 47075.028 47075.028 -1021.9513 -1021.9513 Loop time of 119.79 on 1 procs for 1000 steps with 4000 atoms Performance: 0.721 ns/day, 33.275 hours/ns, 8.348 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.3 | 119.3 | 119.3 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11097 | 0.11097 | 0.11097 | 0.0 | 0.09 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32833 | 0.32833 | 0.32833 | 0.0 | 0.27 Other | | 0.05045 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803934 ave 803934 max 803934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803934 Ave neighs/atom = 200.983 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.504127320035, Press = 4.01534550182034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13758.503 -13758.503 -13920.112 -13920.112 312.64401 312.64401 47075.028 47075.028 -1021.9513 -1021.9513 16000 -13755.939 -13755.939 -13917.485 -13917.485 312.5223 312.5223 47101.271 47101.271 -1395.6261 -1395.6261 Loop time of 118.662 on 1 procs for 1000 steps with 4000 atoms Performance: 0.728 ns/day, 32.962 hours/ns, 8.427 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.98 | 117.98 | 117.98 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13094 | 0.13094 | 0.13094 | 0.0 | 0.11 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.49748 | 0.49748 | 0.49748 | 0.0 | 0.42 Other | | 0.05073 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803608 ave 803608 max 803608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803608 Ave neighs/atom = 200.902 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.527666421733, Press = -4.19745781676689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13755.939 -13755.939 -13917.485 -13917.485 312.5223 312.5223 47101.271 47101.271 -1395.6261 -1395.6261 17000 -13752.992 -13752.992 -13918.25 -13918.25 319.70251 319.70251 46985.022 46985.022 2055.886 2055.886 Loop time of 118.802 on 1 procs for 1000 steps with 4000 atoms Performance: 0.727 ns/day, 33.001 hours/ns, 8.417 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.28 | 118.28 | 118.28 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22639 | 0.22639 | 0.22639 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25676 | 0.25676 | 0.25676 | 0.0 | 0.22 Other | | 0.04054 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803462 ave 803462 max 803462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803462 Ave neighs/atom = 200.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.554771057593, Press = 1.29150090105725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13752.992 -13752.992 -13918.25 -13918.25 319.70251 319.70251 46985.022 46985.022 2055.886 2055.886 18000 -13760.654 -13760.654 -13919.315 -13919.315 306.93993 306.93993 47029.991 47029.991 397.70761 397.70761 Loop time of 115.234 on 1 procs for 1000 steps with 4000 atoms Performance: 0.750 ns/day, 32.009 hours/ns, 8.678 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.74 | 114.74 | 114.74 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070408 | 0.070408 | 0.070408 | 0.0 | 0.06 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.40592 | 0.40592 | 0.40592 | 0.0 | 0.35 Other | | 0.02064 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804632 ave 804632 max 804632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804632 Ave neighs/atom = 201.158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.437888276883, Press = 5.44659953195927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13760.654 -13760.654 -13919.315 -13919.315 306.93993 306.93993 47029.991 47029.991 397.70761 397.70761 19000 -13753.349 -13753.349 -13913.545 -13913.545 309.91082 309.91082 47100.514 47100.514 -881.21523 -881.21523 Loop time of 112.697 on 1 procs for 1000 steps with 4000 atoms Performance: 0.767 ns/day, 31.305 hours/ns, 8.873 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.12 | 112.12 | 112.12 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13152 | 0.13152 | 0.13152 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40777 | 0.40777 | 0.40777 | 0.0 | 0.36 Other | | 0.04066 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804398 ave 804398 max 804398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804398 Ave neighs/atom = 201.1 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.30659711615, Press = 1.42339743540587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13753.349 -13753.349 -13913.545 -13913.545 309.91082 309.91082 47100.514 47100.514 -881.21523 -881.21523 20000 -13757.798 -13757.798 -13918.646 -13918.646 311.1707 311.1707 47015.036 47015.036 911.82755 911.82755 Loop time of 101.95 on 1 procs for 1000 steps with 4000 atoms Performance: 0.847 ns/day, 28.319 hours/ns, 9.809 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.5 | 101.5 | 101.5 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15093 | 0.15093 | 0.15093 | 0.0 | 0.15 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.2766 | 0.2766 | 0.2766 | 0.0 | 0.27 Other | | 0.02037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803576 ave 803576 max 803576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803576 Ave neighs/atom = 200.894 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.296837596882, Press = 0.543163519323544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13757.798 -13757.798 -13918.646 -13918.646 311.1707 311.1707 47015.036 47015.036 911.82755 911.82755 21000 -13755.487 -13755.487 -13916.921 -13916.921 312.30515 312.30515 47017.663 47017.663 1123.4128 1123.4128 Loop time of 94.9341 on 1 procs for 1000 steps with 4000 atoms Performance: 0.910 ns/day, 26.371 hours/ns, 10.534 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.474 | 94.474 | 94.474 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10069 | 0.10069 | 0.10069 | 0.0 | 0.11 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.31911 | 0.31911 | 0.31911 | 0.0 | 0.34 Other | | 0.04044 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804484 ave 804484 max 804484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804484 Ave neighs/atom = 201.121 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.394974561685, Press = 1.63956065963005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13755.487 -13755.487 -13916.921 -13916.921 312.30515 312.30515 47017.663 47017.663 1123.4128 1123.4128 22000 -13758.004 -13758.004 -13919.524 -13919.524 312.47167 312.47167 47053.981 47053.981 -239.94058 -239.94058 Loop time of 105.884 on 1 procs for 1000 steps with 4000 atoms Performance: 0.816 ns/day, 29.412 hours/ns, 9.444 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.34 | 105.34 | 105.34 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11047 | 0.11047 | 0.11047 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35593 | 0.35593 | 0.35593 | 0.0 | 0.34 Other | | 0.08037 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804538 ave 804538 max 804538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804538 Ave neighs/atom = 201.135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.346570217197, Press = 6.12374339433607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13758.004 -13758.004 -13919.524 -13919.524 312.47167 312.47167 47053.981 47053.981 -239.94058 -239.94058 23000 -13756.091 -13756.091 -13917.21 -13917.21 311.69506 311.69506 47125.522 47125.522 -2083.0273 -2083.0273 Loop time of 106.453 on 1 procs for 1000 steps with 4000 atoms Performance: 0.812 ns/day, 29.570 hours/ns, 9.394 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.84 | 105.84 | 105.84 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20358 | 0.20358 | 0.20358 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36619 | 0.36619 | 0.36619 | 0.0 | 0.34 Other | | 0.04036 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803892 ave 803892 max 803892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803892 Ave neighs/atom = 200.973 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.374103955146, Press = 0.757005735672035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13756.091 -13756.091 -13917.21 -13917.21 311.69506 311.69506 47125.522 47125.522 -2083.0273 -2083.0273 24000 -13757.473 -13757.473 -13918.685 -13918.685 311.87509 311.87509 47043.08 47043.08 175.3537 175.3537 Loop time of 105.117 on 1 procs for 1000 steps with 4000 atoms Performance: 0.822 ns/day, 29.199 hours/ns, 9.513 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.61 | 104.61 | 104.61 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11073 | 0.11073 | 0.11073 | 0.0 | 0.11 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.37951 | 0.37951 | 0.37951 | 0.0 | 0.36 Other | | 0.02058 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803392 ave 803392 max 803392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803392 Ave neighs/atom = 200.848 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.368045068728, Press = 0.150689701900654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13757.473 -13757.473 -13918.685 -13918.685 311.87509 311.87509 47043.08 47043.08 175.3537 175.3537 25000 -13751.457 -13751.457 -13916.389 -13916.389 319.07237 319.07237 47060.517 47060.517 27.095473 27.095473 Loop time of 101.189 on 1 procs for 1000 steps with 4000 atoms Performance: 0.854 ns/day, 28.108 hours/ns, 9.883 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.68 | 100.68 | 100.68 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090087 | 0.090087 | 0.090087 | 0.0 | 0.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37581 | 0.37581 | 0.37581 | 0.0 | 0.37 Other | | 0.04036 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804108 ave 804108 max 804108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804108 Ave neighs/atom = 201.027 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.47040543484, Press = 1.30431215873691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13751.457 -13751.457 -13916.389 -13916.389 319.07237 319.07237 47060.517 47060.517 27.095473 27.095473 26000 -13757.676 -13757.676 -13918.663 -13918.663 311.43851 311.43851 47044.963 47044.963 74.903405 74.903405 Loop time of 98.307 on 1 procs for 1000 steps with 4000 atoms Performance: 0.879 ns/day, 27.307 hours/ns, 10.172 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.79 | 97.79 | 97.79 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070036 | 0.070036 | 0.070036 | 0.0 | 0.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36606 | 0.36606 | 0.36606 | 0.0 | 0.37 Other | | 0.08038 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803822 ave 803822 max 803822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803822 Ave neighs/atom = 200.956 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.483607926835, Press = 1.87029286689057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13757.676 -13757.676 -13918.663 -13918.663 311.43851 311.43851 47044.963 47044.963 74.903405 74.903405 27000 -13751.46 -13751.46 -13915.865 -13915.865 318.05356 318.05356 47087.303 47087.303 -702.80793 -702.80793 Loop time of 98.6965 on 1 procs for 1000 steps with 4000 atoms Performance: 0.875 ns/day, 27.416 hours/ns, 10.132 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.291 | 98.291 | 98.291 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089901 | 0.089901 | 0.089901 | 0.0 | 0.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27518 | 0.27518 | 0.27518 | 0.0 | 0.28 Other | | 0.04031 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804072 ave 804072 max 804072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804072 Ave neighs/atom = 201.018 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.54758541407, Press = 1.64519996529096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13751.46 -13751.46 -13915.865 -13915.865 318.05356 318.05356 47087.303 47087.303 -702.80793 -702.80793 28000 -13756.358 -13756.358 -13920.599 -13920.599 317.7351 317.7351 47058.853 47058.853 -472.48168 -472.48168 Loop time of 110.176 on 1 procs for 1000 steps with 4000 atoms Performance: 0.784 ns/day, 30.604 hours/ns, 9.076 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.77 | 109.77 | 109.77 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11067 | 0.11067 | 0.11067 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25698 | 0.25698 | 0.25698 | 0.0 | 0.23 Other | | 0.04028 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803672 ave 803672 max 803672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803672 Ave neighs/atom = 200.918 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.540143824514, Press = 1.11850476682009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13756.358 -13756.358 -13920.599 -13920.599 317.7351 317.7351 47058.853 47058.853 -472.48168 -472.48168 29000 -13751.058 -13751.058 -13913.876 -13913.876 314.98231 314.98231 47072.497 47072.497 -17.940921 -17.940921 Loop time of 107.963 on 1 procs for 1000 steps with 4000 atoms Performance: 0.800 ns/day, 29.990 hours/ns, 9.262 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.53 | 107.53 | 107.53 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11068 | 0.11068 | 0.11068 | 0.0 | 0.10 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.30561 | 0.30561 | 0.30561 | 0.0 | 0.28 Other | | 0.02033 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803800 ave 803800 max 803800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803800 Ave neighs/atom = 200.95 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.550428625826, Press = 2.04212268560815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13751.058 -13751.058 -13913.876 -13913.876 314.98231 314.98231 47072.497 47072.497 -17.940921 -17.940921 30000 -13758.857 -13758.857 -13918.93 -13918.93 309.67183 309.67183 47108.633 47108.633 -1835.7353 -1835.7353 Loop time of 99.2593 on 1 procs for 1000 steps with 4000 atoms Performance: 0.870 ns/day, 27.572 hours/ns, 10.075 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.852 | 98.852 | 98.852 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050431 | 0.050431 | 0.050431 | 0.0 | 0.05 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.31671 | 0.31671 | 0.31671 | 0.0 | 0.32 Other | | 0.04032 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803794 ave 803794 max 803794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803794 Ave neighs/atom = 200.948 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.548980111346, Press = 1.15294216803476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13758.857 -13758.857 -13918.93 -13918.93 309.67183 309.67183 47108.633 47108.633 -1835.7353 -1835.7353 31000 -13754.056 -13754.056 -13917.006 -13917.006 315.23677 315.23677 47028.893 47028.893 867.84222 867.84222 Loop time of 91.0796 on 1 procs for 1000 steps with 4000 atoms Performance: 0.949 ns/day, 25.300 hours/ns, 10.979 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.672 | 90.672 | 90.672 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090548 | 0.090548 | 0.090548 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29656 | 0.29656 | 0.29656 | 0.0 | 0.33 Other | | 0.02047 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 802940 ave 802940 max 802940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802940 Ave neighs/atom = 200.735 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.508288646418, Press = -0.733659954389538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13754.056 -13754.056 -13917.006 -13917.006 315.23677 315.23677 47028.893 47028.893 867.84222 867.84222 32000 -13761.776 -13761.776 -13921.278 -13921.278 308.56665 308.56665 46994.563 46994.563 1202.0521 1202.0521 Loop time of 88.6443 on 1 procs for 1000 steps with 4000 atoms Performance: 0.975 ns/day, 24.623 hours/ns, 11.281 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.207 | 88.207 | 88.207 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1104 | 0.1104 | 0.1104 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30656 | 0.30656 | 0.30656 | 0.0 | 0.35 Other | | 0.02022 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804272 ave 804272 max 804272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804272 Ave neighs/atom = 201.068 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.441127485177, Press = 2.51941436517863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13761.776 -13761.776 -13921.278 -13921.278 308.56665 308.56665 46994.563 46994.563 1202.0521 1202.0521 33000 -13753.38 -13753.38 -13918.329 -13918.329 319.10568 319.10568 47062.977 47062.977 -232.50075 -232.50075 Loop time of 102.893 on 1 procs for 1000 steps with 4000 atoms Performance: 0.840 ns/day, 28.581 hours/ns, 9.719 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.41 | 102.41 | 102.41 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11049 | 0.11049 | 0.11049 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35428 | 0.35428 | 0.35428 | 0.0 | 0.34 Other | | 0.0201 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804366 ave 804366 max 804366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804366 Ave neighs/atom = 201.091 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.424885809652, Press = 1.34749772109484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13753.38 -13753.38 -13918.329 -13918.329 319.10568 319.10568 47062.977 47062.977 -232.50075 -232.50075 34000 -13757.278 -13757.278 -13921.503 -13921.503 317.70463 317.70463 47057.675 47057.675 -601.00772 -601.00772 Loop time of 103.923 on 1 procs for 1000 steps with 4000 atoms Performance: 0.831 ns/day, 28.868 hours/ns, 9.623 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.43 | 103.43 | 103.43 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07076 | 0.07076 | 0.07076 | 0.0 | 0.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33723 | 0.33723 | 0.33723 | 0.0 | 0.32 Other | | 0.08022 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803494 ave 803494 max 803494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803494 Ave neighs/atom = 200.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.447547362171, Press = 0.839429555370426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13757.278 -13757.278 -13921.503 -13921.503 317.70463 317.70463 47057.675 47057.675 -601.00772 -601.00772 35000 -13755.983 -13755.983 -13917.845 -13917.845 313.13292 313.13292 47043.933 47043.933 277.66791 277.66791 Loop time of 100.048 on 1 procs for 1000 steps with 4000 atoms Performance: 0.864 ns/day, 27.791 hours/ns, 9.995 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.516 | 99.516 | 99.516 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14441 | 0.14441 | 0.14441 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34686 | 0.34686 | 0.34686 | 0.0 | 0.35 Other | | 0.04028 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803494 ave 803494 max 803494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803494 Ave neighs/atom = 200.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.427416069104, Press = 0.777374173810903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13755.983 -13755.983 -13917.845 -13917.845 313.13292 313.13292 47043.933 47043.933 277.66791 277.66791 36000 -13753.652 -13753.652 -13919.173 -13919.173 320.21128 320.21128 47048.742 47048.742 61.330647 61.330647 Loop time of 94.8258 on 1 procs for 1000 steps with 4000 atoms Performance: 0.911 ns/day, 26.340 hours/ns, 10.546 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.308 | 94.308 | 94.308 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13056 | 0.13056 | 0.13056 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36739 | 0.36739 | 0.36739 | 0.0 | 0.39 Other | | 0.02028 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803996 ave 803996 max 803996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803996 Ave neighs/atom = 200.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.40550060785, Press = 1.26257082830687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13753.652 -13753.652 -13919.173 -13919.173 320.21128 320.21128 47048.742 47048.742 61.330647 61.330647 37000 -13758.856 -13758.856 -13917.973 -13917.973 307.82248 307.82248 47031.053 47031.053 570.11311 570.11311 Loop time of 92.1786 on 1 procs for 1000 steps with 4000 atoms Performance: 0.937 ns/day, 25.605 hours/ns, 10.849 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.816 | 91.816 | 91.816 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090364 | 0.090364 | 0.090364 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23206 | 0.23206 | 0.23206 | 0.0 | 0.25 Other | | 0.04028 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803844 ave 803844 max 803844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803844 Ave neighs/atom = 200.961 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.390338128736, Press = 1.66579055400748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13758.856 -13758.856 -13917.973 -13917.973 307.82248 307.82248 47031.053 47031.053 570.11311 570.11311 38000 -13755.44 -13755.44 -13921.11 -13921.11 320.5003 320.5003 47050.321 47050.321 -358.27209 -358.27209 Loop time of 83.7011 on 1 procs for 1000 steps with 4000 atoms Performance: 1.032 ns/day, 23.250 hours/ns, 11.947 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.385 | 83.385 | 83.385 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070496 | 0.070496 | 0.070496 | 0.0 | 0.08 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.22555 | 0.22555 | 0.22555 | 0.0 | 0.27 Other | | 0.02009 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804466 ave 804466 max 804466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804466 Ave neighs/atom = 201.117 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.39731182808, Press = 1.51016567168929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13755.44 -13755.44 -13921.11 -13921.11 320.5003 320.5003 47050.321 47050.321 -358.27209 -358.27209 39000 -13752.383 -13752.383 -13914.266 -13914.266 313.17319 313.17319 47158.938 47158.938 -2637.8895 -2637.8895 Loop time of 85.066 on 1 procs for 1000 steps with 4000 atoms Performance: 1.016 ns/day, 23.629 hours/ns, 11.756 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.647 | 84.647 | 84.647 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090657 | 0.090657 | 0.090657 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26805 | 0.26805 | 0.26805 | 0.0 | 0.32 Other | | 0.06058 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803696 ave 803696 max 803696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803696 Ave neighs/atom = 200.924 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.344790260154, Press = 0.996744854752185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13752.383 -13752.383 -13914.266 -13914.266 313.17319 313.17319 47158.938 47158.938 -2637.8895 -2637.8895 40000 -13755.797 -13755.797 -13919.489 -13919.489 316.67276 316.67276 47040.38 47040.38 146.81635 146.81635 Loop time of 77.8664 on 1 procs for 1000 steps with 4000 atoms Performance: 1.110 ns/day, 21.630 hours/ns, 12.843 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.479 | 77.479 | 77.479 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071099 | 0.071099 | 0.071099 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29641 | 0.29641 | 0.29641 | 0.0 | 0.38 Other | | 0.02026 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803204 ave 803204 max 803204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803204 Ave neighs/atom = 200.801 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.397521933844, Press = -0.672241251222176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13755.797 -13755.797 -13919.489 -13919.489 316.67276 316.67276 47040.38 47040.38 146.81635 146.81635 41000 -13753.724 -13753.724 -13915.87 -13915.87 313.68082 313.68082 47017.919 47017.919 1338.4129 1338.4129 Loop time of 79.3728 on 1 procs for 1000 steps with 4000 atoms Performance: 1.089 ns/day, 22.048 hours/ns, 12.599 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.914 | 78.914 | 78.914 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090238 | 0.090238 | 0.090238 | 0.0 | 0.11 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31811 | 0.31811 | 0.31811 | 0.0 | 0.40 Other | | 0.05041 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804130 ave 804130 max 804130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804130 Ave neighs/atom = 201.032 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.399384738438, Press = 1.48441392396442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13753.724 -13753.724 -13915.87 -13915.87 313.68082 313.68082 47017.919 47017.919 1338.4129 1338.4129 42000 -13753.624 -13753.624 -13917.248 -13917.248 316.54142 316.54142 47073.897 47073.897 -485.89619 -485.89619 Loop time of 77.2793 on 1 procs for 1000 steps with 4000 atoms Performance: 1.118 ns/day, 21.466 hours/ns, 12.940 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.953 | 76.953 | 76.953 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090577 | 0.090577 | 0.090577 | 0.0 | 0.12 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.21597 | 0.21597 | 0.21597 | 0.0 | 0.28 Other | | 0.02011 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804162 ave 804162 max 804162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804162 Ave neighs/atom = 201.041 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.441430473435, Press = 1.20823569888833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13753.624 -13753.624 -13917.248 -13917.248 316.54142 316.54142 47073.897 47073.897 -485.89619 -485.89619 43000 -13754.995 -13754.995 -13917.587 -13917.587 314.54523 314.54523 47064.266 47064.266 -301.3105 -301.3105 Loop time of 78.8289 on 1 procs for 1000 steps with 4000 atoms Performance: 1.096 ns/day, 21.897 hours/ns, 12.686 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.483 | 78.483 | 78.483 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049904 | 0.049904 | 0.049904 | 0.0 | 0.06 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23554 | 0.23554 | 0.23554 | 0.0 | 0.30 Other | | 0.06019 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803666 ave 803666 max 803666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803666 Ave neighs/atom = 200.917 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.46838524026, Press = -0.239048441632623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13754.995 -13754.995 -13917.587 -13917.587 314.54523 314.54523 47064.266 47064.266 -301.3105 -301.3105 44000 -13756.203 -13756.203 -13920.724 -13920.724 318.27691 318.27691 46951.828 46951.828 2714.5278 2714.5278 Loop time of 76.6398 on 1 procs for 1000 steps with 4000 atoms Performance: 1.127 ns/day, 21.289 hours/ns, 13.048 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.292 | 76.292 | 76.292 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070143 | 0.070143 | 0.070143 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25706 | 0.25706 | 0.25706 | 0.0 | 0.34 Other | | 0.02029 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803834 ave 803834 max 803834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803834 Ave neighs/atom = 200.958 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.438395326035, Press = 1.51867019403714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13756.203 -13756.203 -13920.724 -13920.724 318.27691 318.27691 46951.828 46951.828 2714.5278 2714.5278 45000 -13758.867 -13758.867 -13920.963 -13920.963 313.58595 313.58595 47084.756 47084.756 -1380.3022 -1380.3022 Loop time of 73.3211 on 1 procs for 1000 steps with 4000 atoms Performance: 1.178 ns/day, 20.367 hours/ns, 13.639 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.978 | 72.978 | 72.978 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1202 | 0.1202 | 0.1202 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18315 | 0.18315 | 0.18315 | 0.0 | 0.25 Other | | 0.04011 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804760 ave 804760 max 804760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804760 Ave neighs/atom = 201.19 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.457681011603, Press = 2.14529164919393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13758.867 -13758.867 -13920.963 -13920.963 313.58595 313.58595 47084.756 47084.756 -1380.3022 -1380.3022 46000 -13753.916 -13753.916 -13915.605 -13915.605 312.79795 312.79795 47106.222 47106.222 -1258.4264 -1258.4264 Loop time of 72.6564 on 1 procs for 1000 steps with 4000 atoms Performance: 1.189 ns/day, 20.182 hours/ns, 13.763 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.31 | 72.31 | 72.31 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090381 | 0.090381 | 0.090381 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21534 | 0.21534 | 0.21534 | 0.0 | 0.30 Other | | 0.04026 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803606 ave 803606 max 803606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803606 Ave neighs/atom = 200.901 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.450999680165, Press = 0.483662008874565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13753.916 -13753.916 -13915.605 -13915.605 312.79795 312.79795 47106.222 47106.222 -1258.4264 -1258.4264 47000 -13757.274 -13757.274 -13919.14 -13919.14 313.14193 313.14193 47026.568 47026.568 525.98411 525.98411 Loop time of 82.8464 on 1 procs for 1000 steps with 4000 atoms Performance: 1.043 ns/day, 23.013 hours/ns, 12.071 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.437 | 82.437 | 82.437 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090914 | 0.090914 | 0.090914 | 0.0 | 0.11 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27803 | 0.27803 | 0.27803 | 0.0 | 0.34 Other | | 0.04064 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803394 ave 803394 max 803394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803394 Ave neighs/atom = 200.849 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.485689605933, Press = 0.400690779012568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13757.274 -13757.274 -13919.14 -13919.14 313.14193 313.14193 47026.568 47026.568 525.98411 525.98411 48000 -13755.045 -13755.045 -13916.45 -13916.45 312.24942 312.24942 47061.268 47061.268 -124.5622 -124.5622 Loop time of 86.7031 on 1 procs for 1000 steps with 4000 atoms Performance: 0.997 ns/day, 24.084 hours/ns, 11.534 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.318 | 86.318 | 86.318 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11261 | 0.11261 | 0.11261 | 0.0 | 0.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.23107 | 0.23107 | 0.23107 | 0.0 | 0.27 Other | | 0.04093 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804416 ave 804416 max 804416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804416 Ave neighs/atom = 201.104 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.475749694743, Press = 1.84339490896013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13755.045 -13755.045 -13916.45 -13916.45 312.24942 312.24942 47061.268 47061.268 -124.5622 -124.5622 49000 -13759.845 -13759.845 -13922.129 -13922.129 313.94976 313.94976 47105.762 47105.762 -2111.0936 -2111.0936 Loop time of 83.6559 on 1 procs for 1000 steps with 4000 atoms Performance: 1.033 ns/day, 23.238 hours/ns, 11.954 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.305 | 83.305 | 83.305 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07181 | 0.07181 | 0.07181 | 0.0 | 0.09 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23792 | 0.23792 | 0.23792 | 0.0 | 0.28 Other | | 0.04093 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804018 ave 804018 max 804018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804018 Ave neighs/atom = 201.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.428856424778, Press = 0.654360182596391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13759.845 -13759.845 -13922.129 -13922.129 313.94976 313.94976 47105.762 47105.762 -2111.0936 -2111.0936 50000 -13754.684 -13754.684 -13915.583 -13915.583 311.2683 311.2683 47046.103 47046.103 502.98291 502.98291 Loop time of 73.7301 on 1 procs for 1000 steps with 4000 atoms Performance: 1.172 ns/day, 20.481 hours/ns, 13.563 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.375 | 73.375 | 73.375 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092291 | 0.092291 | 0.092291 | 0.0 | 0.13 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24207 | 0.24207 | 0.24207 | 0.0 | 0.33 Other | | 0.02088 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803226 ave 803226 max 803226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803226 Ave neighs/atom = 200.806 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.463418321011, Press = -1.57717979957499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13754.684 -13754.684 -13915.583 -13915.583 311.2683 311.2683 47046.103 47046.103 502.98291 502.98291 51000 -13757.636 -13757.636 -13919.092 -13919.092 312.34724 312.34724 47006.024 47006.024 1200.9209 1200.9209 Loop time of 71.6991 on 1 procs for 1000 steps with 4000 atoms Performance: 1.205 ns/day, 19.916 hours/ns, 13.947 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.344 | 71.344 | 71.344 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07266 | 0.07266 | 0.07266 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26192 | 0.26192 | 0.26192 | 0.0 | 0.37 Other | | 0.02102 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804224 ave 804224 max 804224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804224 Ave neighs/atom = 201.056 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.47846515894, Press = 0.587355973219131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13757.636 -13757.636 -13919.092 -13919.092 312.34724 312.34724 47006.024 47006.024 1200.9209 1200.9209 52000 -13757.227 -13757.227 -13919.106 -13919.106 313.16633 313.16633 47053.967 47053.967 -152.28058 -152.28058 Loop time of 72.9758 on 1 procs for 1000 steps with 4000 atoms Performance: 1.184 ns/day, 20.271 hours/ns, 13.703 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.642 | 72.642 | 72.642 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052219 | 0.052219 | 0.052219 | 0.0 | 0.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24074 | 0.24074 | 0.24074 | 0.0 | 0.33 Other | | 0.04117 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804390 ave 804390 max 804390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804390 Ave neighs/atom = 201.097 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.478114685794, Press = 0.834028326371963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13757.227 -13757.227 -13919.106 -13919.106 313.16633 313.16633 47053.967 47053.967 -152.28058 -152.28058 53000 -13754.697 -13754.697 -13916.193 -13916.193 312.4249 312.4249 47053.382 47053.382 153.63589 153.63589 Loop time of 66.8819 on 1 procs for 1000 steps with 4000 atoms Performance: 1.292 ns/day, 18.578 hours/ns, 14.952 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.545 | 66.545 | 66.545 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07285 | 0.07285 | 0.07285 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22222 | 0.22222 | 0.22222 | 0.0 | 0.33 Other | | 0.04138 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803860 ave 803860 max 803860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803860 Ave neighs/atom = 200.965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.438458768483, Press = 0.981873131106523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13754.697 -13754.697 -13916.193 -13916.193 312.4249 312.4249 47053.382 47053.382 153.63589 153.63589 54000 -13760.827 -13760.827 -13921.202 -13921.202 310.25691 310.25691 47119.959 47119.959 -2451.9448 -2451.9448 Loop time of 62.7595 on 1 procs for 1000 steps with 4000 atoms Performance: 1.377 ns/day, 17.433 hours/ns, 15.934 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.481 | 62.481 | 62.481 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07432 | 0.07432 | 0.07432 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18296 | 0.18296 | 0.18296 | 0.0 | 0.29 Other | | 0.02123 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804154 ave 804154 max 804154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804154 Ave neighs/atom = 201.038 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.392837277397, Press = 0.76887952880863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13760.827 -13760.827 -13921.202 -13921.202 310.25691 310.25691 47119.959 47119.959 -2451.9448 -2451.9448 55000 -13756.168 -13756.168 -13914.775 -13914.775 306.8341 306.8341 47098.038 47098.038 -991.32563 -991.32563 Loop time of 77.7453 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.596 hours/ns, 12.863 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.444 | 77.444 | 77.444 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054229 | 0.054229 | 0.054229 | 0.0 | 0.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20544 | 0.20544 | 0.20544 | 0.0 | 0.26 Other | | 0.04207 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803396 ave 803396 max 803396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803396 Ave neighs/atom = 200.849 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.390417868936, Press = -0.934254051204794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13756.168 -13756.168 -13914.775 -13914.775 306.8341 306.8341 47098.038 47098.038 -991.32563 -991.32563 56000 -13763.05 -13763.05 -13921.594 -13921.594 306.7132 306.7132 46976.842 46976.842 1671.4704 1671.4704 Loop time of 81.398 on 1 procs for 1000 steps with 4000 atoms Performance: 1.061 ns/day, 22.611 hours/ns, 12.285 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.972 | 80.972 | 80.972 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054847 | 0.054847 | 0.054847 | 0.0 | 0.07 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.32844 | 0.32844 | 0.32844 | 0.0 | 0.40 Other | | 0.04231 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803582 ave 803582 max 803582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803582 Ave neighs/atom = 200.895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.350328930583, Press = 0.599450795976961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13763.05 -13763.05 -13921.594 -13921.594 306.7132 306.7132 46976.842 46976.842 1671.4704 1671.4704 57000 -13756.19 -13756.19 -13916.737 -13916.737 310.59027 310.59027 47060.691 47060.691 -181.4379 -181.4379 Loop time of 83.5118 on 1 procs for 1000 steps with 4000 atoms Performance: 1.035 ns/day, 23.198 hours/ns, 11.974 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.128 | 83.128 | 83.128 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074348 | 0.074348 | 0.074348 | 0.0 | 0.09 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26661 | 0.26661 | 0.26661 | 0.0 | 0.32 Other | | 0.0424 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804544 ave 804544 max 804544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804544 Ave neighs/atom = 201.136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.334059043777, Press = 1.75726724511346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13756.19 -13756.19 -13916.737 -13916.737 310.59027 310.59027 47060.691 47060.691 -181.4379 -181.4379 58000 -13755.641 -13755.641 -13918.296 -13918.296 314.66569 314.66569 47093.931 47093.931 -1194.8587 -1194.8587 Loop time of 83.6448 on 1 procs for 1000 steps with 4000 atoms Performance: 1.033 ns/day, 23.235 hours/ns, 11.955 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.165 | 83.165 | 83.165 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11367 | 0.11367 | 0.11367 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32346 | 0.32346 | 0.32346 | 0.0 | 0.39 Other | | 0.0422 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803746 ave 803746 max 803746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803746 Ave neighs/atom = 200.936 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.292551945447, Press = 0.638545211502347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13755.641 -13755.641 -13918.296 -13918.296 314.66569 314.66569 47093.931 47093.931 -1194.8587 -1194.8587 59000 -13757.076 -13757.076 -13916.45 -13916.45 308.31878 308.31878 47037.025 47037.025 602.58833 602.58833 Loop time of 75.5629 on 1 procs for 1000 steps with 4000 atoms Performance: 1.143 ns/day, 20.990 hours/ns, 13.234 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.178 | 75.178 | 75.178 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054849 | 0.054849 | 0.054849 | 0.0 | 0.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28751 | 0.28751 | 0.28751 | 0.0 | 0.38 Other | | 0.04281 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803646 ave 803646 max 803646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803646 Ave neighs/atom = 200.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.291463238942, Press = 0.405015107086192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13757.076 -13757.076 -13916.45 -13916.45 308.31878 308.31878 47037.025 47037.025 602.58833 602.58833 60000 -13753.974 -13753.974 -13918.387 -13918.387 318.06712 318.06712 47036.377 47036.377 364.46033 364.46033 Loop time of 74.8011 on 1 procs for 1000 steps with 4000 atoms Performance: 1.155 ns/day, 20.778 hours/ns, 13.369 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.46 | 74.46 | 74.46 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074568 | 0.074568 | 0.074568 | 0.0 | 0.10 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.24451 | 0.24451 | 0.24451 | 0.0 | 0.33 Other | | 0.02179 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804188 ave 804188 max 804188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804188 Ave neighs/atom = 201.047 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.289980539619, Press = 0.487774069283201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13753.974 -13753.974 -13918.387 -13918.387 318.06712 318.06712 47036.377 47036.377 364.46033 364.46033 61000 -13755.636 -13755.636 -13917.371 -13917.371 312.88635 312.88635 47032.773 47032.773 687.77817 687.77817 Loop time of 73.128 on 1 procs for 1000 steps with 4000 atoms Performance: 1.181 ns/day, 20.313 hours/ns, 13.675 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.802 | 72.802 | 72.802 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054674 | 0.054674 | 0.054674 | 0.0 | 0.07 Output | 0.004261 | 0.004261 | 0.004261 | 0.0 | 0.01 Modify | 0.24517 | 0.24517 | 0.24517 | 0.0 | 0.34 Other | | 0.0217 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804222 ave 804222 max 804222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804222 Ave neighs/atom = 201.055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.322113291712, Press = 0.929943188036473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13755.636 -13755.636 -13917.371 -13917.371 312.88635 312.88635 47032.773 47032.773 687.77817 687.77817 62000 -13752.54 -13752.54 -13915.45 -13915.45 315.1606 315.1606 47078.777 47078.777 -400.19065 -400.19065 Loop time of 95.6683 on 1 procs for 1000 steps with 4000 atoms Performance: 0.903 ns/day, 26.575 hours/ns, 10.453 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.205 | 95.205 | 95.205 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093888 | 0.093888 | 0.093888 | 0.0 | 0.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3268 | 0.3268 | 0.3268 | 0.0 | 0.34 Other | | 0.04252 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804168 ave 804168 max 804168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804168 Ave neighs/atom = 201.042 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.328631887687, Press = 0.507472582200161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13752.54 -13752.54 -13915.45 -13915.45 315.1606 315.1606 47078.777 47078.777 -400.19065 -400.19065 63000 -13758.58 -13758.58 -13918.765 -13918.765 309.88934 309.88934 47035.491 47035.491 342.1112 342.1112 Loop time of 90.7015 on 1 procs for 1000 steps with 4000 atoms Performance: 0.953 ns/day, 25.195 hours/ns, 11.025 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.327 | 90.327 | 90.327 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12819 | 0.12819 | 0.12819 | 0.0 | 0.14 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.18397 | 0.18397 | 0.18397 | 0.0 | 0.20 Other | | 0.06192 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803820 ave 803820 max 803820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803820 Ave neighs/atom = 200.955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.362060648109, Press = 0.17231474220804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13758.58 -13758.58 -13918.765 -13918.765 309.88934 309.88934 47035.491 47035.491 342.1112 342.1112 64000 -13757.613 -13757.613 -13920.053 -13920.053 314.25103 314.25103 47031.345 47031.345 391.99976 391.99976 Loop time of 88.2284 on 1 procs for 1000 steps with 4000 atoms Performance: 0.979 ns/day, 24.508 hours/ns, 11.334 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.781 | 87.781 | 87.781 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073698 | 0.073698 | 0.073698 | 0.0 | 0.08 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35199 | 0.35199 | 0.35199 | 0.0 | 0.40 Other | | 0.02177 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804010 ave 804010 max 804010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804010 Ave neighs/atom = 201.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.377699996154, Press = 1.01696572792224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13757.613 -13757.613 -13920.053 -13920.053 314.25103 314.25103 47031.345 47031.345 391.99976 391.99976 65000 -13752.269 -13752.269 -13915.505 -13915.505 315.79098 315.79098 47125.126 47125.126 -1751.674 -1751.674 Loop time of 91.8454 on 1 procs for 1000 steps with 4000 atoms Performance: 0.941 ns/day, 25.513 hours/ns, 10.888 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.365 | 91.365 | 91.365 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093432 | 0.093432 | 0.093432 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34476 | 0.34476 | 0.34476 | 0.0 | 0.38 Other | | 0.04174 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804226 ave 804226 max 804226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804226 Ave neighs/atom = 201.056 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.368124767841, Press = 1.20566890638093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13752.269 -13752.269 -13915.505 -13915.505 315.79098 315.79098 47125.126 47125.126 -1751.674 -1751.674 66000 -13759.526 -13759.526 -13920.145 -13920.145 310.72949 310.72949 47080.527 47080.527 -1120.4517 -1120.4517 Loop time of 93.712 on 1 procs for 1000 steps with 4000 atoms Performance: 0.922 ns/day, 26.031 hours/ns, 10.671 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.232 | 93.232 | 93.232 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11354 | 0.11354 | 0.11354 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2642 | 0.2642 | 0.2642 | 0.0 | 0.28 Other | | 0.1018 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803446 ave 803446 max 803446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803446 Ave neighs/atom = 200.862 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.376101817137, Press = -0.446090263064141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13759.526 -13759.526 -13920.145 -13920.145 310.72949 310.72949 47080.527 47080.527 -1120.4517 -1120.4517 67000 -13751.288 -13751.288 -13914.729 -13914.729 316.1873 316.1873 47017.687 47017.687 1460.3949 1460.3949 Loop time of 86.5195 on 1 procs for 1000 steps with 4000 atoms Performance: 0.999 ns/day, 24.033 hours/ns, 11.558 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.171 | 86.171 | 86.171 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083546 | 0.083546 | 0.083546 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2235 | 0.2235 | 0.2235 | 0.0 | 0.26 Other | | 0.04179 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803750 ave 803750 max 803750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803750 Ave neighs/atom = 200.938 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.39304145202, Press = 0.338368703912392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13751.288 -13751.288 -13914.729 -13914.729 316.1873 316.1873 47017.687 47017.687 1460.3949 1460.3949 68000 -13758.259 -13758.259 -13917.985 -13917.985 309.00002 309.00002 47027.555 47027.555 680.08624 680.08624 Loop time of 79.1466 on 1 procs for 1000 steps with 4000 atoms Performance: 1.092 ns/day, 21.985 hours/ns, 12.635 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.768 | 78.768 | 78.768 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093374 | 0.093374 | 0.093374 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24262 | 0.24262 | 0.24262 | 0.0 | 0.31 Other | | 0.04264 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804440 ave 804440 max 804440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804440 Ave neighs/atom = 201.11 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.392415910632, Press = 0.851444115472734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13758.259 -13758.259 -13917.985 -13917.985 309.00002 309.00002 47027.555 47027.555 680.08624 680.08624 69000 -13753.631 -13753.631 -13915.257 -13915.257 312.67669 312.67669 47069.926 47069.926 -142.29954 -142.29954 Loop time of 64.5526 on 1 procs for 1000 steps with 4000 atoms Performance: 1.338 ns/day, 17.931 hours/ns, 15.491 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.257 | 64.257 | 64.257 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072282 | 0.072282 | 0.072282 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18183 | 0.18183 | 0.18183 | 0.0 | 0.28 Other | | 0.04107 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804256 ave 804256 max 804256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804256 Ave neighs/atom = 201.064 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.386871021245, Press = 0.756225678204194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13753.631 -13753.631 -13915.257 -13915.257 312.67669 312.67669 47069.926 47069.926 -142.29954 -142.29954 70000 -13757.304 -13757.304 -13919.255 -13919.255 313.30558 313.30558 47059.126 47059.126 -360.87558 -360.87558 Loop time of 64.8874 on 1 procs for 1000 steps with 4000 atoms Performance: 1.332 ns/day, 18.024 hours/ns, 15.411 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.633 | 64.633 | 64.633 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051781 | 0.051781 | 0.051781 | 0.0 | 0.08 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18091 | 0.18091 | 0.18091 | 0.0 | 0.28 Other | | 0.02125 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804088 ave 804088 max 804088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804088 Ave neighs/atom = 201.022 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.403446110445, Press = 0.0591296125642672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13757.304 -13757.304 -13919.255 -13919.255 313.30558 313.30558 47059.126 47059.126 -360.87558 -360.87558 71000 -13747.742 -13747.742 -13914.22 -13914.22 322.06256 322.06256 47036.61 47036.61 1043.8465 1043.8465 Loop time of 66.9967 on 1 procs for 1000 steps with 4000 atoms Performance: 1.290 ns/day, 18.610 hours/ns, 14.926 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.562 | 66.562 | 66.562 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092148 | 0.092148 | 0.092148 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32082 | 0.32082 | 0.32082 | 0.0 | 0.48 Other | | 0.0213 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803978 ave 803978 max 803978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803978 Ave neighs/atom = 200.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.426239532533, Press = 0.169959361130253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13747.742 -13747.742 -13914.22 -13914.22 322.06256 322.06256 47036.61 47036.61 1043.8465 1043.8465 72000 -13759.757 -13759.757 -13917.567 -13917.567 305.29378 305.29378 47017.763 47017.763 941.99488 941.99488 Loop time of 74.9921 on 1 procs for 1000 steps with 4000 atoms Performance: 1.152 ns/day, 20.831 hours/ns, 13.335 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.696 | 74.696 | 74.696 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052748 | 0.052748 | 0.052748 | 0.0 | 0.07 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2018 | 0.2018 | 0.2018 | 0.0 | 0.27 Other | | 0.04116 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804686 ave 804686 max 804686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804686 Ave neighs/atom = 201.172 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.441626758414, Press = 1.54362249550765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13759.757 -13759.757 -13917.567 -13917.567 305.29378 305.29378 47017.763 47017.763 941.99488 941.99488 73000 -13751.753 -13751.753 -13915.843 -13915.843 317.44278 317.44278 47137.012 47137.012 -2233.447 -2233.447 Loop time of 74.3162 on 1 procs for 1000 steps with 4000 atoms Performance: 1.163 ns/day, 20.643 hours/ns, 13.456 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.002 | 74.002 | 74.002 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11222 | 0.11222 | 0.11222 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1809 | 0.1809 | 0.1809 | 0.0 | 0.24 Other | | 0.02112 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804530 ave 804530 max 804530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804530 Ave neighs/atom = 201.132 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.441756397989, Press = 0.718354049170031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13751.753 -13751.753 -13915.843 -13915.843 317.44278 317.44278 47137.012 47137.012 -2233.447 -2233.447 74000 -13755.371 -13755.371 -13916.119 -13916.119 310.97874 310.97874 47083.687 47083.687 -784.03106 -784.03106 Loop time of 72.3772 on 1 procs for 1000 steps with 4000 atoms Performance: 1.194 ns/day, 20.105 hours/ns, 13.817 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.047 | 72.047 | 72.047 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071993 | 0.071993 | 0.071993 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23745 | 0.23745 | 0.23745 | 0.0 | 0.33 Other | | 0.02111 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803390 ave 803390 max 803390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803390 Ave neighs/atom = 200.847 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.469953848241, Press = 0.163638994531085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13755.371 -13755.371 -13916.119 -13916.119 310.97874 310.97874 47083.687 47083.687 -784.03106 -784.03106 75000 -13755.508 -13755.508 -13919.296 -13919.296 316.85785 316.85785 47034.09 47034.09 398.73317 398.73317 Loop time of 71.6885 on 1 procs for 1000 steps with 4000 atoms Performance: 1.205 ns/day, 19.913 hours/ns, 13.949 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.331 | 71.331 | 71.331 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093039 | 0.093039 | 0.093039 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24284 | 0.24284 | 0.24284 | 0.0 | 0.34 Other | | 0.02128 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803660 ave 803660 max 803660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803660 Ave neighs/atom = 200.915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.471974025511, Press = 0.182596104378393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13755.508 -13755.508 -13919.296 -13919.296 316.85785 316.85785 47034.09 47034.09 398.73317 398.73317 76000 -13760.815 -13760.815 -13922.236 -13922.236 312.27989 312.27989 47035.374 47035.374 -96.186423 -96.186423 Loop time of 75.1395 on 1 procs for 1000 steps with 4000 atoms Performance: 1.150 ns/day, 20.872 hours/ns, 13.309 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.826 | 74.826 | 74.826 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051716 | 0.051716 | 0.051716 | 0.0 | 0.07 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24047 | 0.24047 | 0.24047 | 0.0 | 0.32 Other | | 0.02101 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803998 ave 803998 max 803998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803998 Ave neighs/atom = 201 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.480835686406, Press = 0.544363790093584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13760.815 -13760.815 -13922.236 -13922.236 312.27989 312.27989 47035.374 47035.374 -96.186423 -96.186423 77000 -13754.316 -13754.316 -13916.03 -13916.03 312.84649 312.84649 47082.518 47082.518 -667.09398 -667.09398 Loop time of 98.9608 on 1 procs for 1000 steps with 4000 atoms Performance: 0.873 ns/day, 27.489 hours/ns, 10.105 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.456 | 98.456 | 98.456 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11265 | 0.11265 | 0.11265 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35078 | 0.35078 | 0.35078 | 0.0 | 0.35 Other | | 0.04125 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803926 ave 803926 max 803926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803926 Ave neighs/atom = 200.982 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.44938417336, Press = 0.669096708871232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13754.316 -13754.316 -13916.03 -13916.03 312.84649 312.84649 47082.518 47082.518 -667.09398 -667.09398 78000 -13761.665 -13761.665 -13923.064 -13923.064 312.23696 312.23696 47094.156 47094.156 -1994.7526 -1994.7526 Loop time of 103.039 on 1 procs for 1000 steps with 4000 atoms Performance: 0.839 ns/day, 28.622 hours/ns, 9.705 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.72 | 102.72 | 102.72 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052502 | 0.052502 | 0.052502 | 0.0 | 0.05 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.24176 | 0.24176 | 0.24176 | 0.0 | 0.23 Other | | 0.02123 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803834 ave 803834 max 803834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803834 Ave neighs/atom = 200.958 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.432704986029, Press = -0.302650559755369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13761.665 -13761.665 -13923.064 -13923.064 312.23696 312.23696 47094.156 47094.156 -1994.7526 -1994.7526 79000 -13756.634 -13756.634 -13920.649 -13920.649 317.29753 317.29753 46996.975 46996.975 1290.9053 1290.9053 Loop time of 112.497 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.249 hours/ns, 8.889 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.89 | 111.89 | 111.89 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15154 | 0.15154 | 0.15154 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41239 | 0.41239 | 0.41239 | 0.0 | 0.37 Other | | 0.0413 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803436 ave 803436 max 803436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803436 Ave neighs/atom = 200.859 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.432495579158, Press = -0.21298403722001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13756.634 -13756.634 -13920.649 -13920.649 317.29753 317.29753 46996.975 46996.975 1290.9053 1290.9053 80000 -13758.217 -13758.217 -13920.518 -13920.518 313.98193 313.98193 47017.363 47017.363 741.61848 741.61848 Loop time of 109.905 on 1 procs for 1000 steps with 4000 atoms Performance: 0.786 ns/day, 30.529 hours/ns, 9.099 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.34 | 109.34 | 109.34 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15279 | 0.15279 | 0.15279 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34125 | 0.34125 | 0.34125 | 0.0 | 0.31 Other | | 0.07144 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804252 ave 804252 max 804252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804252 Ave neighs/atom = 201.063 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.448938054777, Press = 0.522353628211533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13758.217 -13758.217 -13920.518 -13920.518 313.98193 313.98193 47017.363 47017.363 741.61848 741.61848 81000 -13758.179 -13758.179 -13917.689 -13917.689 308.58326 308.58326 47077.029 47077.029 -736.4578 -736.4578 Loop time of 110.362 on 1 procs for 1000 steps with 4000 atoms Performance: 0.783 ns/day, 30.656 hours/ns, 9.061 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.93 | 109.93 | 109.93 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10258 | 0.10258 | 0.10258 | 0.0 | 0.09 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29129 | 0.29129 | 0.29129 | 0.0 | 0.26 Other | | 0.04167 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804204 ave 804204 max 804204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804204 Ave neighs/atom = 201.051 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.44556889598, Press = 0.658569116711363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13758.179 -13758.179 -13917.689 -13917.689 308.58326 308.58326 47077.029 47077.029 -736.4578 -736.4578 82000 -13751.086 -13751.086 -13916.935 -13916.935 320.84631 320.84631 47088.238 47088.238 -812.06298 -812.06298 Loop time of 109.929 on 1 procs for 1000 steps with 4000 atoms Performance: 0.786 ns/day, 30.536 hours/ns, 9.097 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.4 | 109.4 | 109.4 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14465 | 0.14465 | 0.14465 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30165 | 0.30165 | 0.30165 | 0.0 | 0.27 Other | | 0.07872 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803772 ave 803772 max 803772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803772 Ave neighs/atom = 200.943 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.42666638953, Press = -0.25926595519883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13751.086 -13751.086 -13916.935 -13916.935 320.84631 320.84631 47088.238 47088.238 -812.06298 -812.06298 83000 -13757.375 -13757.375 -13918.973 -13918.973 312.62243 312.62243 46997.786 46997.786 1454.3354 1454.3354 Loop time of 106.988 on 1 procs for 1000 steps with 4000 atoms Performance: 0.808 ns/day, 29.719 hours/ns, 9.347 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.42 | 106.42 | 106.42 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18288 | 0.18288 | 0.18288 | 0.0 | 0.17 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.36446 | 0.36446 | 0.36446 | 0.0 | 0.34 Other | | 0.02136 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803810 ave 803810 max 803810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803810 Ave neighs/atom = 200.952 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.437305950748, Press = 0.218929509736962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13757.375 -13757.375 -13918.973 -13918.973 312.62243 312.62243 46997.786 46997.786 1454.3354 1454.3354 84000 -13755.869 -13755.869 -13917.201 -13917.201 312.10859 312.10859 47032.973 47032.973 649.6713 649.6713 Loop time of 110.873 on 1 procs for 1000 steps with 4000 atoms Performance: 0.779 ns/day, 30.798 hours/ns, 9.019 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.35 | 110.35 | 110.35 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1326 | 0.1326 | 0.1326 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35211 | 0.35211 | 0.35211 | 0.0 | 0.32 Other | | 0.0415 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804574 ave 804574 max 804574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804574 Ave neighs/atom = 201.143 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.462464478201, Press = 1.05075980160585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13755.869 -13755.869 -13917.201 -13917.201 312.10859 312.10859 47032.973 47032.973 649.6713 649.6713 85000 -13752.739 -13752.739 -13916.561 -13916.561 316.92515 316.92515 47149.432 47149.432 -2623.8066 -2623.8066 Loop time of 109.7 on 1 procs for 1000 steps with 4000 atoms Performance: 0.788 ns/day, 30.472 hours/ns, 9.116 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.24 | 109.24 | 109.24 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17183 | 0.17183 | 0.17183 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22188 | 0.22188 | 0.22188 | 0.0 | 0.20 Other | | 0.06154 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804316 ave 804316 max 804316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804316 Ave neighs/atom = 201.079 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.458329179883, Press = 0.490763567002929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13752.739 -13752.739 -13916.561 -13916.561 316.92515 316.92515 47149.432 47149.432 -2623.8066 -2623.8066 86000 -13759.074 -13759.074 -13918.128 -13918.128 307.70054 307.70054 47059.018 47059.018 -251.05258 -251.05258 Loop time of 110.018 on 1 procs for 1000 steps with 4000 atoms Performance: 0.785 ns/day, 30.560 hours/ns, 9.089 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.44 | 109.44 | 109.44 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12325 | 0.12325 | 0.12325 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42908 | 0.42908 | 0.42908 | 0.0 | 0.39 Other | | 0.02155 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803188 ave 803188 max 803188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803188 Ave neighs/atom = 200.797 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.461489466293, Press = -0.34159300275008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13759.074 -13759.074 -13918.128 -13918.128 307.70054 307.70054 47059.018 47059.018 -251.05258 -251.05258 87000 -13754.861 -13754.861 -13919.68 -13919.68 318.85292 318.85292 47023.629 47023.629 668.40825 668.40825 Loop time of 109.764 on 1 procs for 1000 steps with 4000 atoms Performance: 0.787 ns/day, 30.490 hours/ns, 9.110 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.11 | 109.11 | 109.11 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17273 | 0.17273 | 0.17273 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43677 | 0.43677 | 0.43677 | 0.0 | 0.40 Other | | 0.04136 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803906 ave 803906 max 803906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803906 Ave neighs/atom = 200.976 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.479378826957, Press = 0.3459371879017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13754.861 -13754.861 -13919.68 -13919.68 318.85292 318.85292 47023.629 47023.629 668.40825 668.40825 88000 -13752.579 -13752.579 -13917.472 -13917.472 318.99596 318.99596 47051.637 47051.637 118.55887 118.55887 Loop time of 112.884 on 1 procs for 1000 steps with 4000 atoms Performance: 0.765 ns/day, 31.357 hours/ns, 8.859 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.33 | 112.33 | 112.33 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13234 | 0.13234 | 0.13234 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40054 | 0.40054 | 0.40054 | 0.0 | 0.35 Other | | 0.02111 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804252 ave 804252 max 804252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804252 Ave neighs/atom = 201.063 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.484801230375, Press = 0.549410643352861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13752.579 -13752.579 -13917.472 -13917.472 318.99596 318.99596 47051.637 47051.637 118.55887 118.55887 89000 -13757.053 -13757.053 -13918.281 -13918.281 311.90678 311.90678 47088.457 47088.457 -1157.6072 -1157.6072 Loop time of 110.917 on 1 procs for 1000 steps with 4000 atoms Performance: 0.779 ns/day, 30.810 hours/ns, 9.016 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.46 | 110.46 | 110.46 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12278 | 0.12278 | 0.12278 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25218 | 0.25218 | 0.25218 | 0.0 | 0.23 Other | | 0.08205 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804084 ave 804084 max 804084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804084 Ave neighs/atom = 201.021 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.493960757301, Press = 0.31771960484181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13757.053 -13757.053 -13918.281 -13918.281 311.90678 311.90678 47088.457 47088.457 -1157.6072 -1157.6072 90000 -13755.89 -13755.89 -13916.276 -13916.276 310.2775 310.2775 47033.658 47033.658 737.97826 737.97826 Loop time of 110.784 on 1 procs for 1000 steps with 4000 atoms Performance: 0.780 ns/day, 30.773 hours/ns, 9.027 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.29 | 110.29 | 110.29 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072849 | 0.072849 | 0.072849 | 0.0 | 0.07 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38236 | 0.38236 | 0.38236 | 0.0 | 0.35 Other | | 0.04144 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803494 ave 803494 max 803494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803494 Ave neighs/atom = 200.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.482497069634, Press = -0.801504138770705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13755.89 -13755.89 -13916.276 -13916.276 310.2775 310.2775 47033.658 47033.658 737.97826 737.97826 91000 -13757.979 -13757.979 -13922.005 -13922.005 317.31993 317.31993 46972.164 46972.164 1843.2954 1843.2954 Loop time of 112.43 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.231 hours/ns, 8.894 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.82 | 111.82 | 111.82 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12869 | 0.12869 | 0.12869 | 0.0 | 0.11 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.44259 | 0.44259 | 0.44259 | 0.0 | 0.39 Other | | 0.04152 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804190 ave 804190 max 804190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804190 Ave neighs/atom = 201.048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.485020048924, Press = 0.562046893167871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13757.979 -13757.979 -13922.005 -13922.005 317.31993 317.31993 46972.164 46972.164 1843.2954 1843.2954 92000 -13752.284 -13752.284 -13915.719 -13915.719 316.1755 316.1755 47072.704 47072.704 -227.72583 -227.72583 Loop time of 107.781 on 1 procs for 1000 steps with 4000 atoms Performance: 0.802 ns/day, 29.939 hours/ns, 9.278 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.26 | 107.26 | 107.26 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17248 | 0.17248 | 0.17248 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32598 | 0.32598 | 0.32598 | 0.0 | 0.30 Other | | 0.02126 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804390 ave 804390 max 804390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804390 Ave neighs/atom = 201.097 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.483333616184, Press = 0.81261208190267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13752.284 -13752.284 -13915.719 -13915.719 316.1755 316.1755 47072.704 47072.704 -227.72583 -227.72583 93000 -13760.48 -13760.48 -13920.196 -13920.196 308.98232 308.98232 47097.778 47097.778 -1706.8504 -1706.8504 Loop time of 112.198 on 1 procs for 1000 steps with 4000 atoms Performance: 0.770 ns/day, 31.166 hours/ns, 8.913 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.77 | 111.77 | 111.77 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10232 | 0.10232 | 0.10232 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30918 | 0.30918 | 0.30918 | 0.0 | 0.28 Other | | 0.02134 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803952 ave 803952 max 803952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803952 Ave neighs/atom = 200.988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.460337334121, Press = 0.606693603817164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13760.48 -13760.48 -13920.196 -13920.196 308.98232 308.98232 47097.778 47097.778 -1706.8504 -1706.8504 94000 -13754.374 -13754.374 -13917.444 -13917.444 315.47037 315.47037 47059.979 47059.979 -109.21856 -109.21856 Loop time of 113.576 on 1 procs for 1000 steps with 4000 atoms Performance: 0.761 ns/day, 31.549 hours/ns, 8.805 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.99 | 112.99 | 112.99 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15264 | 0.15264 | 0.15264 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41222 | 0.41222 | 0.41222 | 0.0 | 0.36 Other | | 0.0214 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803462 ave 803462 max 803462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803462 Ave neighs/atom = 200.865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.446232723893, Press = -0.198497456397227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13754.374 -13754.374 -13917.444 -13917.444 315.47037 315.47037 47059.979 47059.979 -109.21856 -109.21856 95000 -13757.933 -13757.933 -13920.484 -13920.484 314.46712 314.46712 47028.236 47028.236 426.87496 426.87496 Loop time of 107.91 on 1 procs for 1000 steps with 4000 atoms Performance: 0.801 ns/day, 29.975 hours/ns, 9.267 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.36 | 107.36 | 107.36 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13299 | 0.13299 | 0.13299 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35253 | 0.35253 | 0.35253 | 0.0 | 0.33 Other | | 0.0615 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803916 ave 803916 max 803916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803916 Ave neighs/atom = 200.979 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.422503177872, Press = 0.461146762222013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13757.933 -13757.933 -13920.484 -13920.484 314.46712 314.46712 47028.236 47028.236 426.87496 426.87496 96000 -13755.694 -13755.694 -13917.365 -13917.365 312.76423 312.76423 47054.742 47054.742 29.998854 29.998854 Loop time of 108.77 on 1 procs for 1000 steps with 4000 atoms Performance: 0.794 ns/day, 30.214 hours/ns, 9.194 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.31 | 108.31 | 108.31 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092205 | 0.092205 | 0.092205 | 0.0 | 0.08 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30391 | 0.30391 | 0.30391 | 0.0 | 0.28 Other | | 0.06126 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804118 ave 804118 max 804118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804118 Ave neighs/atom = 201.03 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.41575915304, Press = 0.565282295789633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13755.694 -13755.694 -13917.365 -13917.365 312.76423 312.76423 47054.742 47054.742 29.998854 29.998854 97000 -13754.991 -13754.991 -13917.603 -13917.603 314.58499 314.58499 47094.282 47094.282 -1160.5069 -1160.5069 Loop time of 107.231 on 1 procs for 1000 steps with 4000 atoms Performance: 0.806 ns/day, 29.786 hours/ns, 9.326 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.74 | 106.74 | 106.74 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092629 | 0.092629 | 0.092629 | 0.0 | 0.09 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.34148 | 0.34148 | 0.34148 | 0.0 | 0.32 Other | | 0.06127 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803826 ave 803826 max 803826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803826 Ave neighs/atom = 200.957 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.395042346692, Press = 0.318336811493229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13754.991 -13754.991 -13917.603 -13917.603 314.58499 314.58499 47094.282 47094.282 -1160.5069 -1160.5069 98000 -13760.398 -13760.398 -13918.663 -13918.663 306.17348 306.17348 47058.192 47058.192 -368.82771 -368.82771 Loop time of 115.314 on 1 procs for 1000 steps with 4000 atoms Performance: 0.749 ns/day, 32.032 hours/ns, 8.672 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.81 | 114.81 | 114.81 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071982 | 0.071982 | 0.071982 | 0.0 | 0.06 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.41136 | 0.41136 | 0.41136 | 0.0 | 0.36 Other | | 0.02119 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803616 ave 803616 max 803616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803616 Ave neighs/atom = 200.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.373749690578, Press = 0.0626479347228795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13760.398 -13760.398 -13918.663 -13918.663 306.17348 306.17348 47058.192 47058.192 -368.82771 -368.82771 99000 -13753.212 -13753.212 -13916.598 -13916.598 316.08075 316.08075 47032.543 47032.543 799.25088 799.25088 Loop time of 123.024 on 1 procs for 1000 steps with 4000 atoms Performance: 0.702 ns/day, 34.173 hours/ns, 8.128 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.49 | 122.49 | 122.49 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1322 | 0.1322 | 0.1322 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38071 | 0.38071 | 0.38071 | 0.0 | 0.31 Other | | 0.02122 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803764 ave 803764 max 803764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803764 Ave neighs/atom = 200.941 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.380143289387, Press = 0.339410260232901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13753.212 -13753.212 -13916.598 -13916.598 316.08075 316.08075 47032.543 47032.543 799.25088 799.25088 100000 -13756.669 -13756.669 -13915.898 -13915.898 308.03983 308.03983 47049.968 47049.968 272.62075 272.62075 Loop time of 126.155 on 1 procs for 1000 steps with 4000 atoms Performance: 0.685 ns/day, 35.043 hours/ns, 7.927 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.44 | 125.44 | 125.44 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13222 | 0.13222 | 0.13222 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.47119 | 0.47119 | 0.47119 | 0.0 | 0.37 Other | | 0.1112 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804258 ave 804258 max 804258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804258 Ave neighs/atom = 201.065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.388644504172, Press = 0.487411089784888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13756.669 -13756.669 -13915.898 -13915.898 308.03983 308.03983 47049.968 47049.968 272.62075 272.62075 101000 -13759.064 -13759.064 -13920.405 -13920.405 312.12657 312.12657 47046.108 47046.108 -193.20509 -193.20509 Loop time of 127.569 on 1 procs for 1000 steps with 4000 atoms Performance: 0.677 ns/day, 35.436 hours/ns, 7.839 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.92 | 126.92 | 126.92 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11239 | 0.11239 | 0.11239 | 0.0 | 0.09 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.45089 | 0.45089 | 0.45089 | 0.0 | 0.35 Other | | 0.08114 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803874 ave 803874 max 803874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803874 Ave neighs/atom = 200.969 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.400510799377, Press = 0.393844409419207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13759.064 -13759.064 -13920.405 -13920.405 312.12657 312.12657 47046.108 47046.108 -193.20509 -193.20509 102000 -13751.309 -13751.309 -13915.304 -13915.304 317.26037 317.26037 47060.88 47060.88 159.95189 159.95189 Loop time of 128.192 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.609 hours/ns, 7.801 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.63 | 127.63 | 127.63 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12221 | 0.12221 | 0.12221 | 0.0 | 0.10 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.37913 | 0.37913 | 0.37913 | 0.0 | 0.30 Other | | 0.06124 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803968 ave 803968 max 803968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803968 Ave neighs/atom = 200.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.397200451896, Press = -0.04425359177017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13751.309 -13751.309 -13915.304 -13915.304 317.26037 317.26037 47060.88 47060.88 159.95189 159.95189 103000 -13756.895 -13756.895 -13918.627 -13918.627 312.88081 312.88081 47009.127 47009.127 1186.6735 1186.6735 Loop time of 126.44 on 1 procs for 1000 steps with 4000 atoms Performance: 0.683 ns/day, 35.122 hours/ns, 7.909 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.74 | 125.74 | 125.74 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16264 | 0.16264 | 0.16264 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43165 | 0.43165 | 0.43165 | 0.0 | 0.34 Other | | 0.1015 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803896 ave 803896 max 803896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803896 Ave neighs/atom = 200.974 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.406829259536, Press = 0.477333188408946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13756.895 -13756.895 -13918.627 -13918.627 312.88081 312.88081 47009.127 47009.127 1186.6735 1186.6735 104000 -13748.631 -13748.631 -13914.828 -13914.828 321.51945 321.51945 47096.347 47096.347 -841.62956 -841.62956 Loop time of 123.896 on 1 procs for 1000 steps with 4000 atoms Performance: 0.697 ns/day, 34.416 hours/ns, 8.071 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.37 | 123.37 | 123.37 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18245 | 0.18245 | 0.18245 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3016 | 0.3016 | 0.3016 | 0.0 | 0.24 Other | | 0.03887 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804580 ave 804580 max 804580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804580 Ave neighs/atom = 201.145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.417555787222, Press = 0.830123245192045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13748.631 -13748.631 -13914.828 -13914.828 321.51945 321.51945 47096.347 47096.347 -841.62956 -841.62956 105000 -13759.082 -13759.082 -13917.397 -13917.397 306.27204 306.27204 47084.552 47084.552 -980.96299 -980.96299 Loop time of 126.714 on 1 procs for 1000 steps with 4000 atoms Performance: 0.682 ns/day, 35.198 hours/ns, 7.892 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.12 | 126.12 | 126.12 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15213 | 0.15213 | 0.15213 | 0.0 | 0.12 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.34016 | 0.34016 | 0.34016 | 0.0 | 0.27 Other | | 0.1012 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803738 ave 803738 max 803738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803738 Ave neighs/atom = 200.935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.424102623566, Press = 0.129258589978712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13759.082 -13759.082 -13917.397 -13917.397 306.27204 306.27204 47084.552 47084.552 -980.96299 -980.96299 106000 -13755.628 -13755.628 -13918.334 -13918.334 314.7663 314.7663 47046.988 47046.988 150.05215 150.05215 Loop time of 121.508 on 1 procs for 1000 steps with 4000 atoms Performance: 0.711 ns/day, 33.752 hours/ns, 8.230 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.81 | 120.81 | 120.81 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1997 | 0.1997 | 0.1997 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40034 | 0.40034 | 0.40034 | 0.0 | 0.33 Other | | 0.1011 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803658 ave 803658 max 803658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803658 Ave neighs/atom = 200.915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.404757159294, Press = 0.111478006130332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13755.628 -13755.628 -13918.334 -13918.334 314.7663 314.7663 47046.988 47046.988 150.05215 150.05215 107000 -13758.87 -13758.87 -13919.266 -13919.266 310.29719 310.29719 47035.671 47035.671 285.76835 285.76835 Loop time of 121.495 on 1 procs for 1000 steps with 4000 atoms Performance: 0.711 ns/day, 33.749 hours/ns, 8.231 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.93 | 120.93 | 120.93 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17262 | 0.17262 | 0.17262 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37245 | 0.37245 | 0.37245 | 0.0 | 0.31 Other | | 0.02119 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803948 ave 803948 max 803948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803948 Ave neighs/atom = 200.987 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.400769949746, Press = 0.232241304024942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13758.87 -13758.87 -13919.266 -13919.266 310.29719 310.29719 47035.671 47035.671 285.76835 285.76835 108000 -13758.191 -13758.191 -13916.201 -13916.201 305.68121 305.68121 47027.731 47027.731 826.6102 826.6102 Loop time of 120.696 on 1 procs for 1000 steps with 4000 atoms Performance: 0.716 ns/day, 33.527 hours/ns, 8.285 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.18 | 120.18 | 120.18 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11665 | 0.11665 | 0.11665 | 0.0 | 0.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34174 | 0.34174 | 0.34174 | 0.0 | 0.28 Other | | 0.06135 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804182 ave 804182 max 804182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804182 Ave neighs/atom = 201.046 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.402070453235, Press = 0.365209067682039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13758.191 -13758.191 -13916.201 -13916.201 305.68121 305.68121 47027.731 47027.731 826.6102 826.6102 109000 -13751.956 -13751.956 -13915.233 -13915.233 315.87121 315.87121 47080.692 47080.692 -450.90225 -450.90225 Loop time of 119.926 on 1 procs for 1000 steps with 4000 atoms Performance: 0.720 ns/day, 33.313 hours/ns, 8.339 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.3 | 119.3 | 119.3 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1531 | 0.1531 | 0.1531 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43181 | 0.43181 | 0.43181 | 0.0 | 0.36 Other | | 0.04129 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804268 ave 804268 max 804268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804268 Ave neighs/atom = 201.067 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.417806815519, Press = 0.519845124401879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13751.956 -13751.956 -13915.233 -13915.233 315.87121 315.87121 47080.692 47080.692 -450.90225 -450.90225 110000 -13760.867 -13760.867 -13920.737 -13920.737 309.2788 309.2788 47113.744 47113.744 -2200.2291 -2200.2291 Loop time of 123.461 on 1 procs for 1000 steps with 4000 atoms Performance: 0.700 ns/day, 34.295 hours/ns, 8.100 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.77 | 122.77 | 122.77 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15255 | 0.15255 | 0.15255 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.5018 | 0.5018 | 0.5018 | 0.0 | 0.41 Other | | 0.04117 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803784 ave 803784 max 803784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803784 Ave neighs/atom = 200.946 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.402128021942, Press = -0.176707542806663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -13760.867 -13760.867 -13920.737 -13920.737 309.2788 309.2788 47113.744 47113.744 -2200.2291 -2200.2291 111000 -13752.889 -13752.889 -13917.543 -13917.543 318.53327 318.53327 47012.27 47012.27 1269.1492 1269.1492 Loop time of 121.57 on 1 procs for 1000 steps with 4000 atoms Performance: 0.711 ns/day, 33.769 hours/ns, 8.226 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.85 | 120.85 | 120.85 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20372 | 0.20372 | 0.20372 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43013 | 0.43013 | 0.43013 | 0.0 | 0.35 Other | | 0.08114 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803274 ave 803274 max 803274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803274 Ave neighs/atom = 200.819 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.398602710153, Press = -0.111813954010634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -13752.889 -13752.889 -13917.543 -13917.543 318.53327 318.53327 47012.27 47012.27 1269.1492 1269.1492 112000 -13757.642 -13757.642 -13917.974 -13917.974 310.17415 310.17415 47030.759 47030.759 590.10455 590.10455 Loop time of 120.564 on 1 procs for 1000 steps with 4000 atoms Performance: 0.717 ns/day, 33.490 hours/ns, 8.294 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.06 | 120.06 | 120.06 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072406 | 0.072406 | 0.072406 | 0.0 | 0.06 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40126 | 0.40126 | 0.40126 | 0.0 | 0.33 Other | | 0.03127 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804538 ave 804538 max 804538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804538 Ave neighs/atom = 201.135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.378452230261, Press = 0.505611831607269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -13757.642 -13757.642 -13917.974 -13917.974 310.17415 310.17415 47030.759 47030.759 590.10455 590.10455 113000 -13757.706 -13757.706 -13918.503 -13918.503 311.07292 311.07292 47069.129 47069.129 -604.95524 -604.95524 Loop time of 122.402 on 1 procs for 1000 steps with 4000 atoms Performance: 0.706 ns/day, 34.001 hours/ns, 8.170 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.68 | 121.68 | 121.68 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11248 | 0.11248 | 0.11248 | 0.0 | 0.09 Output | 0.014085 | 0.014085 | 0.014085 | 0.0 | 0.01 Modify | 0.49461 | 0.49461 | 0.49461 | 0.0 | 0.40 Other | | 0.1014 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804106 ave 804106 max 804106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804106 Ave neighs/atom = 201.026 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.368708255386, Press = 0.170738773294743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -13757.706 -13757.706 -13918.503 -13918.503 311.07292 311.07292 47069.129 47069.129 -604.95524 -604.95524 114000 -13746.643 -13746.643 -13915.279 -13915.279 326.23784 326.23784 47039.364 47039.364 861.5647 861.5647 Loop time of 122.082 on 1 procs for 1000 steps with 4000 atoms Performance: 0.708 ns/day, 33.912 hours/ns, 8.191 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.66 | 121.66 | 121.66 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05221 | 0.05221 | 0.05221 | 0.0 | 0.04 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.35264 | 0.35264 | 0.35264 | 0.0 | 0.29 Other | | 0.0213 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803732 ave 803732 max 803732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803732 Ave neighs/atom = 200.933 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.377868581516, Press = 0.068001157867346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -13746.643 -13746.643 -13915.279 -13915.279 326.23784 326.23784 47039.364 47039.364 861.5647 861.5647 115000 -13758.17 -13758.17 -13919.46 -13919.46 312.02629 312.02629 46993.22 46993.22 1493.251 1493.251 Loop time of 118.29 on 1 procs for 1000 steps with 4000 atoms Performance: 0.730 ns/day, 32.858 hours/ns, 8.454 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.77 | 117.77 | 117.77 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11212 | 0.11212 | 0.11212 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35102 | 0.35102 | 0.35102 | 0.0 | 0.30 Other | | 0.06068 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804094 ave 804094 max 804094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804094 Ave neighs/atom = 201.024 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.391251514053, Press = 0.821970710046374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -13758.17 -13758.17 -13919.46 -13919.46 312.02629 312.02629 46993.22 46993.22 1493.251 1493.251 116000 -13756.55 -13756.55 -13918.544 -13918.544 313.38852 313.38852 47098.005 47098.005 -1420.2329 -1420.2329 Loop time of 120.167 on 1 procs for 1000 steps with 4000 atoms Performance: 0.719 ns/day, 33.380 hours/ns, 8.322 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.61 | 119.61 | 119.61 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16794 | 0.16794 | 0.16794 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3203 | 0.3203 | 0.3203 | 0.0 | 0.27 Other | | 0.07141 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804550 ave 804550 max 804550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804550 Ave neighs/atom = 201.137 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.387124513691, Press = 0.418978820216462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -13756.55 -13756.55 -13918.544 -13918.544 313.38852 313.38852 47098.005 47098.005 -1420.2329 -1420.2329 117000 -13757.971 -13757.971 -13918.792 -13918.792 311.11937 311.11937 47051.945 47051.945 -134.77096 -134.77096 Loop time of 120.523 on 1 procs for 1000 steps with 4000 atoms Performance: 0.717 ns/day, 33.479 hours/ns, 8.297 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.83 | 119.83 | 119.83 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12552 | 0.12552 | 0.12552 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44286 | 0.44286 | 0.44286 | 0.0 | 0.37 Other | | 0.1214 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 803796 ave 803796 max 803796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803796 Ave neighs/atom = 200.949 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.366371112073, Press = -0.00553610784054862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -13757.971 -13757.971 -13918.792 -13918.792 311.11937 311.11937 47051.945 47051.945 -134.77096 -134.77096 118000 -13759.194 -13759.194 -13918.997 -13918.997 309.14842 309.14842 47014.274 47014.274 947.36642 947.36642 Loop time of 122.442 on 1 procs for 1000 steps with 4000 atoms Performance: 0.706 ns/day, 34.012 hours/ns, 8.167 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.72 | 121.72 | 121.72 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19331 | 0.19331 | 0.19331 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47171 | 0.47171 | 0.47171 | 0.0 | 0.39 Other | | 0.06121 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804088 ave 804088 max 804088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804088 Ave neighs/atom = 201.022 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.357075329517, Press = 0.167611289582584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -13759.194 -13759.194 -13918.997 -13918.997 309.14842 309.14842 47014.274 47014.274 947.36642 947.36642 119000 -13757.804 -13757.804 -13915.814 -13915.814 305.6802 305.6802 47054.91 47054.91 92.544431 92.544431 Loop time of 118.493 on 1 procs for 1000 steps with 4000 atoms Performance: 0.729 ns/day, 32.915 hours/ns, 8.439 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.02 | 118.02 | 118.02 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092392 | 0.092392 | 0.092392 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30357 | 0.30357 | 0.30357 | 0.0 | 0.26 Other | | 0.08145 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804384 ave 804384 max 804384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804384 Ave neighs/atom = 201.096 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.336791854078, Press = 0.359667380761573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -13757.804 -13757.804 -13915.814 -13915.814 305.6802 305.6802 47054.91 47054.91 92.544431 92.544431 120000 -13758.402 -13758.402 -13916.813 -13916.813 306.45692 306.45692 47058.903 47058.903 -144.70067 -144.70067 Loop time of 120.053 on 1 procs for 1000 steps with 4000 atoms Performance: 0.720 ns/day, 33.348 hours/ns, 8.330 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.62 | 119.62 | 119.62 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092102 | 0.092102 | 0.092102 | 0.0 | 0.08 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28012 | 0.28012 | 0.28012 | 0.0 | 0.23 Other | | 0.06111 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 804116 ave 804116 max 804116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804116 Ave neighs/atom = 201.029 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 47053.3738060592 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0