# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.639087498188019*${_u_distance} variable latticeconst_converted equal 3.639087498188019*1 lattice fcc ${latticeconst_converted} lattice fcc 3.63908749818802 Lattice spacing in x,y,z = 3.63909 3.63909 3.63909 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.3909 36.3909 36.3909) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000490189 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MendelevKramerBecker_2008_Cu__MO_945691923444_005 pair_coeff * * Cu mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 48192.2822398585 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48192.2822398585/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48192.2822398585/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 48192.2822398585/(1*1*${_u_distance}) variable V0_metal equal 48192.2822398585/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 48192.2822398585*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 48192.2822398585 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -12970.594 -12970.594 -13132.465 -13132.465 313.15 313.15 48192.282 48192.282 3587.6013 3587.6013 1000 -12796.256 -12796.256 -12961.902 -12961.902 320.45303 320.45303 48759.416 48759.416 -1595.9968 -1595.9968 Loop time of 27.1593 on 1 procs for 1000 steps with 4000 atoms Performance: 3.181 ns/day, 7.544 hours/ns, 36.820 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.836 | 26.836 | 26.836 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073612 | 0.073612 | 0.073612 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22777 | 0.22777 | 0.22777 | 0.0 | 0.84 Other | | 0.02196 | | | 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: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12796.256 -12796.256 -12961.902 -12961.902 320.45303 320.45303 48759.416 48759.416 -1595.9968 -1595.9968 2000 -12809.751 -12809.751 -12964.673 -12964.673 299.70785 299.70785 48600.056 48600.056 2456.3779 2456.3779 Loop time of 33.2742 on 1 procs for 1000 steps with 4000 atoms Performance: 2.597 ns/day, 9.243 hours/ns, 30.053 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.702 | 32.702 | 32.702 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18433 | 0.18433 | 0.18433 | 0.0 | 0.55 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.34552 | 0.34552 | 0.34552 | 0.0 | 1.04 Other | | 0.04183 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708614 ave 708614 max 708614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708614 Ave neighs/atom = 177.154 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12809.751 -12809.751 -12964.673 -12964.673 299.70785 299.70785 48600.056 48600.056 2456.3779 2456.3779 3000 -12802.417 -12802.417 -12964.28 -12964.28 313.13527 313.13527 48695.353 48695.353 -277.66494 -277.66494 Loop time of 34.6487 on 1 procs for 1000 steps with 4000 atoms Performance: 2.494 ns/day, 9.625 hours/ns, 28.861 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.098 | 34.098 | 34.098 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18409 | 0.18409 | 0.18409 | 0.0 | 0.53 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.32518 | 0.32518 | 0.32518 | 0.0 | 0.94 Other | | 0.0416 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709898 ave 709898 max 709898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709898 Ave neighs/atom = 177.475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -12802.417 -12802.417 -12964.28 -12964.28 313.13527 313.13527 48695.353 48695.353 -277.66494 -277.66494 4000 -12806.584 -12806.584 -12969.083 -12969.083 314.36537 314.36537 48721.384 48721.384 -1372.8286 -1372.8286 Loop time of 36.8122 on 1 procs for 1000 steps with 4000 atoms Performance: 2.347 ns/day, 10.226 hours/ns, 27.165 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.21 | 36.21 | 36.21 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26427 | 0.26427 | 0.26427 | 0.0 | 0.72 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.27639 | 0.27639 | 0.27639 | 0.0 | 0.75 Other | | 0.06173 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708912 ave 708912 max 708912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708912 Ave neighs/atom = 177.228 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -12806.584 -12806.584 -12969.083 -12969.083 314.36537 314.36537 48721.384 48721.384 -1372.8286 -1372.8286 5000 -12806.61 -12806.61 -12968.68 -12968.68 313.53589 313.53589 48661.328 48661.328 779.12077 779.12077 Loop time of 40.6155 on 1 procs for 1000 steps with 4000 atoms Performance: 2.127 ns/day, 11.282 hours/ns, 24.621 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.931 | 39.931 | 39.931 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15396 | 0.15396 | 0.15396 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.46866 | 0.46866 | 0.46866 | 0.0 | 1.15 Other | | 0.0619 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708754 ave 708754 max 708754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708754 Ave neighs/atom = 177.189 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 310.333641676384, Press = -266.405180203864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -12806.61 -12806.61 -12968.68 -12968.68 313.53589 313.53589 48661.328 48661.328 779.12077 779.12077 6000 -12802.752 -12802.752 -12968.615 -12968.615 320.87293 320.87293 48739.791 48739.791 -1648.0728 -1648.0728 Loop time of 40.4274 on 1 procs for 1000 steps with 4000 atoms Performance: 2.137 ns/day, 11.230 hours/ns, 24.736 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.816 | 39.816 | 39.816 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11427 | 0.11427 | 0.11427 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43482 | 0.43482 | 0.43482 | 0.0 | 1.08 Other | | 0.06201 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709360 ave 709360 max 709360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709360 Ave neighs/atom = 177.34 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.595712035266, Press = -7.03288570031621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -12802.752 -12802.752 -12968.615 -12968.615 320.87293 320.87293 48739.791 48739.791 -1648.0728 -1648.0728 7000 -12807.91 -12807.91 -12967.749 -12967.749 309.21984 309.21984 48619.927 48619.927 1641.6495 1641.6495 Loop time of 45.3695 on 1 procs for 1000 steps with 4000 atoms Performance: 1.904 ns/day, 12.603 hours/ns, 22.041 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.741 | 44.741 | 44.741 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093748 | 0.093748 | 0.093748 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46283 | 0.46283 | 0.46283 | 0.0 | 1.02 Other | | 0.07167 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708366 ave 708366 max 708366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708366 Ave neighs/atom = 177.091 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.03507414933, Press = -32.390451535955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -12807.91 -12807.91 -12967.749 -12967.749 309.21984 309.21984 48619.927 48619.927 1641.6495 1641.6495 8000 -12803.909 -12803.909 -12966.529 -12966.529 314.60007 314.60007 48714.135 48714.135 -920.37511 -920.37511 Loop time of 45.0872 on 1 procs for 1000 steps with 4000 atoms Performance: 1.916 ns/day, 12.524 hours/ns, 22.179 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.424 | 44.424 | 44.424 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13458 | 0.13458 | 0.13458 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4661 | 0.4661 | 0.4661 | 0.0 | 1.03 Other | | 0.06209 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709472 ave 709472 max 709472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709472 Ave neighs/atom = 177.368 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.930568972039, Press = -0.598794592737752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -12803.909 -12803.909 -12966.529 -12966.529 314.60007 314.60007 48714.135 48714.135 -920.37511 -920.37511 9000 -12806.781 -12806.781 -12970.458 -12970.458 316.64424 316.64424 48674.728 48674.728 -15.451045 -15.451045 Loop time of 45.2857 on 1 procs for 1000 steps with 4000 atoms Performance: 1.908 ns/day, 12.579 hours/ns, 22.082 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.637 | 44.637 | 44.637 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094914 | 0.094914 | 0.094914 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43208 | 0.43208 | 0.43208 | 0.0 | 0.95 Other | | 0.1219 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708656 ave 708656 max 708656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708656 Ave neighs/atom = 177.164 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.79514078292, Press = -8.6523731905549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -12806.781 -12806.781 -12970.458 -12970.458 316.64424 316.64424 48674.728 48674.728 -15.451045 -15.451045 10000 -12805.349 -12805.349 -12968.471 -12968.471 315.57012 315.57012 48669.139 48669.139 329.24435 329.24435 Loop time of 47.3585 on 1 procs for 1000 steps with 4000 atoms Performance: 1.824 ns/day, 13.155 hours/ns, 21.116 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.817 | 46.817 | 46.817 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067268 | 0.067268 | 0.067268 | 0.0 | 0.14 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.39245 | 0.39245 | 0.39245 | 0.0 | 0.83 Other | | 0.08184 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709196 ave 709196 max 709196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709196 Ave neighs/atom = 177.299 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.954173601305, Press = -1.99618874099295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -12805.349 -12805.349 -12968.471 -12968.471 315.57012 315.57012 48669.139 48669.139 329.24435 329.24435 11000 -12807.819 -12807.819 -12966.559 -12966.559 307.0934 307.0934 48740.159 48740.159 -1768.6888 -1768.6888 Loop time of 45.377 on 1 procs for 1000 steps with 4000 atoms Performance: 1.904 ns/day, 12.605 hours/ns, 22.038 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.604 | 44.604 | 44.604 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19549 | 0.19549 | 0.19549 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.51522 | 0.51522 | 0.51522 | 0.0 | 1.14 Other | | 0.06185 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709018 ave 709018 max 709018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709018 Ave neighs/atom = 177.255 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.209960139946, Press = -17.4769560196631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -12807.819 -12807.819 -12966.559 -12966.559 307.0934 307.0934 48740.159 48740.159 -1768.6888 -1768.6888 12000 -12801.095 -12801.095 -12965.406 -12965.406 317.87151 317.87151 48656.684 48656.684 821.73501 821.73501 Loop time of 46.7229 on 1 procs for 1000 steps with 4000 atoms Performance: 1.849 ns/day, 12.979 hours/ns, 21.403 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.916 | 45.916 | 45.916 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11481 | 0.11481 | 0.11481 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.61019 | 0.61019 | 0.61019 | 0.0 | 1.31 Other | | 0.08222 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708426 ave 708426 max 708426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708426 Ave neighs/atom = 177.107 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.168875062907, Press = 1.50909629206457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -12801.095 -12801.095 -12965.406 -12965.406 317.87151 317.87151 48656.684 48656.684 821.73501 821.73501 13000 -12805.534 -12805.534 -12970.415 -12970.415 318.97353 318.97353 48708.671 48708.671 -944.98468 -944.98468 Loop time of 45.8132 on 1 procs for 1000 steps with 4000 atoms Performance: 1.886 ns/day, 12.726 hours/ns, 21.828 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.002 | 45.002 | 45.002 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094896 | 0.094896 | 0.094896 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.61426 | 0.61426 | 0.61426 | 0.0 | 1.34 Other | | 0.1023 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709168 ave 709168 max 709168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709168 Ave neighs/atom = 177.292 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.052870640242, Press = -4.17858053473119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -12805.534 -12805.534 -12970.415 -12970.415 318.97353 318.97353 48708.671 48708.671 -944.98468 -944.98468 14000 -12808.032 -12808.032 -12966.259 -12966.259 306.10098 306.10098 48719.128 48719.128 -951.64442 -951.64442 Loop time of 44.13 on 1 procs for 1000 steps with 4000 atoms Performance: 1.958 ns/day, 12.258 hours/ns, 22.660 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.483 | 43.483 | 43.483 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23447 | 0.23447 | 0.23447 | 0.0 | 0.53 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.39104 | 0.39104 | 0.39104 | 0.0 | 0.89 Other | | 0.02186 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708664 ave 708664 max 708664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708664 Ave neighs/atom = 177.166 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.968631906934, Press = -3.92822867690829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -12808.032 -12808.032 -12966.259 -12966.259 306.10098 306.10098 48719.128 48719.128 -951.64442 -951.64442 15000 -12801.405 -12801.405 -12964.415 -12964.415 315.35442 315.35442 48658.195 48658.195 900.89594 900.89594 Loop time of 42.9886 on 1 procs for 1000 steps with 4000 atoms Performance: 2.010 ns/day, 11.941 hours/ns, 23.262 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.25 | 42.25 | 42.25 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25434 | 0.25434 | 0.25434 | 0.0 | 0.59 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44238 | 0.44238 | 0.44238 | 0.0 | 1.03 Other | | 0.04152 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708608 ave 708608 max 708608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708608 Ave neighs/atom = 177.152 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.959589055472, Press = 3.68094515724039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -12801.405 -12801.405 -12964.415 -12964.415 315.35442 315.35442 48658.195 48658.195 900.89594 900.89594 16000 -12808.568 -12808.568 -12970.134 -12970.134 312.55932 312.55932 48735.104 48735.104 -1756.547 -1756.547 Loop time of 42.8177 on 1 procs for 1000 steps with 4000 atoms Performance: 2.018 ns/day, 11.894 hours/ns, 23.355 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.15 | 42.15 | 42.15 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1343 | 0.1343 | 0.1343 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45099 | 0.45099 | 0.45099 | 0.0 | 1.05 Other | | 0.08192 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709196 ave 709196 max 709196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709196 Ave neighs/atom = 177.299 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.962984899397, Press = -8.53014465079274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -12808.568 -12808.568 -12970.134 -12970.134 312.55932 312.55932 48735.104 48735.104 -1756.547 -1756.547 17000 -12805.436 -12805.436 -12968.808 -12968.808 316.05469 316.05469 48637.311 48637.311 1181.726 1181.726 Loop time of 44.4459 on 1 procs for 1000 steps with 4000 atoms Performance: 1.944 ns/day, 12.346 hours/ns, 22.499 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.737 | 43.737 | 43.737 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19465 | 0.19465 | 0.19465 | 0.0 | 0.44 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41174 | 0.41174 | 0.41174 | 0.0 | 0.93 Other | | 0.1022 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708398 ave 708398 max 708398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708398 Ave neighs/atom = 177.1 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.957293067508, Press = -0.294589510019024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -12805.436 -12805.436 -12968.808 -12968.808 316.05469 316.05469 48637.311 48637.311 1181.726 1181.726 18000 -12804.762 -12804.762 -12969.996 -12969.996 319.65592 319.65592 48719.507 48719.507 -1230.2467 -1230.2467 Loop time of 42.2238 on 1 procs for 1000 steps with 4000 atoms Performance: 2.046 ns/day, 11.729 hours/ns, 23.683 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.55 | 41.55 | 41.55 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094384 | 0.094384 | 0.094384 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.49375 | 0.49375 | 0.49375 | 0.0 | 1.17 Other | | 0.08539 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709374 ave 709374 max 709374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709374 Ave neighs/atom = 177.344 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.842853646885, Press = -4.04585750203161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -12804.762 -12804.762 -12969.996 -12969.996 319.65592 319.65592 48719.507 48719.507 -1230.2467 -1230.2467 19000 -12803.196 -12803.196 -12967.681 -12967.681 318.209 318.209 48648.814 48648.814 822.67656 822.67656 Loop time of 42.0564 on 1 procs for 1000 steps with 4000 atoms Performance: 2.054 ns/day, 11.682 hours/ns, 23.778 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.255 | 41.255 | 41.255 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14458 | 0.14458 | 0.14458 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.56472 | 0.56472 | 0.56472 | 0.0 | 1.34 Other | | 0.09211 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708668 ave 708668 max 708668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708668 Ave neighs/atom = 177.167 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.786487817915, Press = -1.21540393005125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -12803.196 -12803.196 -12967.681 -12967.681 318.209 318.209 48648.814 48648.814 822.67656 822.67656 20000 -12804.075 -12804.075 -12969.063 -12969.063 319.18025 319.18025 48688.369 48688.369 -413.57022 -413.57022 Loop time of 42.5995 on 1 procs for 1000 steps with 4000 atoms Performance: 2.028 ns/day, 11.833 hours/ns, 23.474 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.952 | 41.952 | 41.952 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19461 | 0.19461 | 0.19461 | 0.0 | 0.46 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.41129 | 0.41129 | 0.41129 | 0.0 | 0.97 Other | | 0.04184 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709144 ave 709144 max 709144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709144 Ave neighs/atom = 177.286 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.801825548265, Press = -0.884749764988333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -12804.075 -12804.075 -12969.063 -12969.063 319.18025 319.18025 48688.369 48688.369 -413.57022 -413.57022 21000 -12807.147 -12807.147 -12967.578 -12967.578 310.36304 310.36304 48633.995 48633.995 1283.7688 1283.7688 Loop time of 43.9232 on 1 procs for 1000 steps with 4000 atoms Performance: 1.967 ns/day, 12.201 hours/ns, 22.767 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.234 | 43.234 | 43.234 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14412 | 0.14412 | 0.14412 | 0.0 | 0.33 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.46323 | 0.46323 | 0.46323 | 0.0 | 1.05 Other | | 0.08189 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708878 ave 708878 max 708878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708878 Ave neighs/atom = 177.22 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.826060740049, Press = -2.64019044810697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -12807.147 -12807.147 -12967.578 -12967.578 310.36304 310.36304 48633.995 48633.995 1283.7688 1283.7688 22000 -12802.799 -12802.799 -12964.653 -12964.653 313.11863 313.11863 48760.122 48760.122 -2089.8015 -2089.8015 Loop time of 43.2454 on 1 procs for 1000 steps with 4000 atoms Performance: 1.998 ns/day, 12.013 hours/ns, 23.124 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.698 | 42.698 | 42.698 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074032 | 0.074032 | 0.074032 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37118 | 0.37118 | 0.37118 | 0.0 | 0.86 Other | | 0.1021 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709394 ave 709394 max 709394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709394 Ave neighs/atom = 177.349 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.913146176321, Press = -1.08488344703304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -12802.799 -12802.799 -12964.653 -12964.653 313.11863 313.11863 48760.122 48760.122 -2089.8015 -2089.8015 23000 -12809.725 -12809.725 -12969.992 -12969.992 310.04735 310.04735 48634.12 48634.12 1091.0017 1091.0017 Loop time of 43.8314 on 1 procs for 1000 steps with 4000 atoms Performance: 1.971 ns/day, 12.175 hours/ns, 22.815 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.043 | 43.043 | 43.043 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2143 | 0.2143 | 0.2143 | 0.0 | 0.49 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41196 | 0.41196 | 0.41196 | 0.0 | 0.94 Other | | 0.162 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708266 ave 708266 max 708266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708266 Ave neighs/atom = 177.066 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.984478609334, Press = -1.59751048124344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -12809.725 -12809.725 -12969.992 -12969.992 310.04735 310.04735 48634.12 48634.12 1091.0017 1091.0017 24000 -12802.923 -12802.923 -12965.394 -12965.394 314.30966 314.30966 48725.447 48725.447 -1172.2076 -1172.2076 Loop time of 42.9927 on 1 procs for 1000 steps with 4000 atoms Performance: 2.010 ns/day, 11.942 hours/ns, 23.260 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.342 | 42.342 | 42.342 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21494 | 0.21494 | 0.21494 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37356 | 0.37356 | 0.37356 | 0.0 | 0.87 Other | | 0.06182 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709392 ave 709392 max 709392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709392 Ave neighs/atom = 177.348 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.913914828896, Press = -2.64624006103052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -12802.923 -12802.923 -12965.394 -12965.394 314.30966 314.30966 48725.447 48725.447 -1172.2076 -1172.2076 25000 -12812.923 -12812.923 -12970.902 -12970.902 305.61996 305.61996 48560.712 48560.712 3206.6804 3206.6804 Loop time of 43.428 on 1 procs for 1000 steps with 4000 atoms Performance: 1.989 ns/day, 12.063 hours/ns, 23.027 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.623 | 42.623 | 42.623 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1245 | 0.1245 | 0.1245 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.59217 | 0.59217 | 0.59217 | 0.0 | 1.36 Other | | 0.088 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708804 ave 708804 max 708804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708804 Ave neighs/atom = 177.201 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.888906889029, Press = 0.819687243432606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -12812.923 -12812.923 -12970.902 -12970.902 305.61996 305.61996 48560.712 48560.712 3206.6804 3206.6804 26000 -12806.111 -12806.111 -12967.073 -12967.073 311.39178 311.39178 48752.155 48752.155 -2076.6164 -2076.6164 Loop time of 39.6264 on 1 procs for 1000 steps with 4000 atoms Performance: 2.180 ns/day, 11.007 hours/ns, 25.236 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.918 | 38.918 | 38.918 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16441 | 0.16441 | 0.16441 | 0.0 | 0.41 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.50184 | 0.50184 | 0.50184 | 0.0 | 1.27 Other | | 0.04193 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710112 ave 710112 max 710112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710112 Ave neighs/atom = 177.528 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.807682354692, Press = -1.94787810917373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -12806.111 -12806.111 -12967.073 -12967.073 311.39178 311.39178 48752.155 48752.155 -2076.6164 -2076.6164 27000 -12805.487 -12805.487 -12965.659 -12965.659 309.8635 309.8635 48606.565 48606.565 2195.0338 2195.0338 Loop time of 40.9585 on 1 procs for 1000 steps with 4000 atoms Performance: 2.109 ns/day, 11.377 hours/ns, 24.415 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.443 | 40.443 | 40.443 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094268 | 0.094268 | 0.094268 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33559 | 0.33559 | 0.33559 | 0.0 | 0.82 Other | | 0.086 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708476 ave 708476 max 708476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708476 Ave neighs/atom = 177.119 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.83454912004, Press = -1.05687440763466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -12805.487 -12805.487 -12965.659 -12965.659 309.8635 309.8635 48606.565 48606.565 2195.0338 2195.0338 28000 -12808.175 -12808.175 -12969.79 -12969.79 312.6555 312.6555 48711.353 48711.353 -1040.1464 -1040.1464 Loop time of 42.2497 on 1 procs for 1000 steps with 4000 atoms Performance: 2.045 ns/day, 11.736 hours/ns, 23.669 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.585 | 41.585 | 41.585 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20443 | 0.20443 | 0.20443 | 0.0 | 0.48 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.39731 | 0.39731 | 0.39731 | 0.0 | 0.94 Other | | 0.06303 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709730 ave 709730 max 709730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709730 Ave neighs/atom = 177.433 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.76228370413, Press = -0.807065088857332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -12808.175 -12808.175 -12969.79 -12969.79 312.6555 312.6555 48711.353 48711.353 -1040.1464 -1040.1464 29000 -12806.606 -12806.606 -12966.879 -12966.879 310.05832 310.05832 48671.888 48671.888 354.56196 354.56196 Loop time of 39.0671 on 1 procs for 1000 steps with 4000 atoms Performance: 2.212 ns/day, 10.852 hours/ns, 25.597 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.298 | 38.298 | 38.298 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19455 | 0.19455 | 0.19455 | 0.0 | 0.50 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49219 | 0.49219 | 0.49219 | 0.0 | 1.26 Other | | 0.08186 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708874 ave 708874 max 708874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708874 Ave neighs/atom = 177.219 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.773617608045, Press = -1.247434177618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -12806.606 -12806.606 -12966.879 -12966.879 310.05832 310.05832 48671.888 48671.888 354.56196 354.56196 30000 -12799.687 -12799.687 -12962.536 -12962.536 315.04379 315.04379 48716.598 48716.598 -475.31549 -475.31549 Loop time of 37.6228 on 1 procs for 1000 steps with 4000 atoms Performance: 2.296 ns/day, 10.451 hours/ns, 26.580 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.889 | 36.889 | 36.889 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14436 | 0.14436 | 0.14436 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50725 | 0.50725 | 0.50725 | 0.0 | 1.35 Other | | 0.08177 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709144 ave 709144 max 709144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709144 Ave neighs/atom = 177.286 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.814389782899, Press = 0.669822217602596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -12799.687 -12799.687 -12962.536 -12962.536 315.04379 315.04379 48716.598 48716.598 -475.31549 -475.31549 31000 -12806.354 -12806.354 -12971.182 -12971.182 318.87117 318.87117 48597.299 48597.299 2194.4179 2194.4179 Loop time of 38.5006 on 1 procs for 1000 steps with 4000 atoms Performance: 2.244 ns/day, 10.695 hours/ns, 25.974 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.763 | 37.763 | 37.763 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13448 | 0.13448 | 0.13448 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.58153 | 0.58153 | 0.58153 | 0.0 | 1.51 Other | | 0.02173 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709042 ave 709042 max 709042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709042 Ave neighs/atom = 177.261 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.837090761714, Press = -3.67330916812811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -12806.354 -12806.354 -12971.182 -12971.182 318.87117 318.87117 48597.299 48597.299 2194.4179 2194.4179 32000 -12809.071 -12809.071 -12969.143 -12969.143 309.67182 309.67182 48751.515 48751.515 -2105.5221 -2105.5221 Loop time of 38.7058 on 1 procs for 1000 steps with 4000 atoms Performance: 2.232 ns/day, 10.752 hours/ns, 25.836 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.055 | 38.055 | 38.055 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22407 | 0.22407 | 0.22407 | 0.0 | 0.58 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40552 | 0.40552 | 0.40552 | 0.0 | 1.05 Other | | 0.02169 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709452 ave 709452 max 709452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709452 Ave neighs/atom = 177.363 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.869125712657, Press = 1.69107869090795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -12809.071 -12809.071 -12969.143 -12969.143 309.67182 309.67182 48751.515 48751.515 -2105.5221 -2105.5221 33000 -12803.754 -12803.754 -12968.168 -12968.168 318.07108 318.07108 48676.943 48676.943 200.75593 200.75593 Loop time of 37.6562 on 1 procs for 1000 steps with 4000 atoms Performance: 2.294 ns/day, 10.460 hours/ns, 26.556 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.187 | 37.187 | 37.187 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074419 | 0.074419 | 0.074419 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35264 | 0.35264 | 0.35264 | 0.0 | 0.94 Other | | 0.04179 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708180 ave 708180 max 708180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708180 Ave neighs/atom = 177.045 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.804209735046, Press = -1.90872677484229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -12803.754 -12803.754 -12968.168 -12968.168 318.07108 318.07108 48676.943 48676.943 200.75593 200.75593 34000 -12809.182 -12809.182 -12968.894 -12968.894 308.97279 308.97279 48690.448 48690.448 -287.38601 -287.38601 Loop time of 36.6098 on 1 procs for 1000 steps with 4000 atoms Performance: 2.360 ns/day, 10.169 hours/ns, 27.315 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.099 | 36.099 | 36.099 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12517 | 0.12517 | 0.12517 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34305 | 0.34305 | 0.34305 | 0.0 | 0.94 Other | | 0.04258 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709156 ave 709156 max 709156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709156 Ave neighs/atom = 177.289 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.810266455863, Press = -0.334665199940616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -12809.182 -12809.182 -12968.894 -12968.894 308.97279 308.97279 48690.448 48690.448 -287.38601 -287.38601 35000 -12801.393 -12801.393 -12968.285 -12968.285 322.86322 322.86322 48664.011 48664.011 588.87445 588.87445 Loop time of 36.5449 on 1 procs for 1000 steps with 4000 atoms Performance: 2.364 ns/day, 10.151 hours/ns, 27.364 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.958 | 35.958 | 35.958 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12435 | 0.12435 | 0.12435 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44141 | 0.44141 | 0.44141 | 0.0 | 1.21 Other | | 0.02158 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708976 ave 708976 max 708976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708976 Ave neighs/atom = 177.244 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.831244638257, Press = -1.31011996011142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -12801.393 -12801.393 -12968.285 -12968.285 322.86322 322.86322 48664.011 48664.011 588.87445 588.87445 36000 -12810.996 -12810.996 -12969.785 -12969.785 307.18728 307.18728 48724.538 48724.538 -1631.1474 -1631.1474 Loop time of 34.8083 on 1 procs for 1000 steps with 4000 atoms Performance: 2.482 ns/day, 9.669 hours/ns, 28.729 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.194 | 34.194 | 34.194 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17434 | 0.17434 | 0.17434 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3611 | 0.3611 | 0.3611 | 0.0 | 1.04 Other | | 0.07922 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709176 ave 709176 max 709176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709176 Ave neighs/atom = 177.294 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.816092371315, Press = -0.0960055993324397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -12810.996 -12810.996 -12969.785 -12969.785 307.18728 307.18728 48724.538 48724.538 -1631.1474 -1631.1474 37000 -12804.102 -12804.102 -12966.235 -12966.235 313.65707 313.65707 48601.224 48601.224 2343.5711 2343.5711 Loop time of 33.2145 on 1 procs for 1000 steps with 4000 atoms Performance: 2.601 ns/day, 9.226 hours/ns, 30.107 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.777 | 32.777 | 32.777 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063321 | 0.063321 | 0.063321 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.35277 | 0.35277 | 0.35277 | 0.0 | 1.06 Other | | 0.02165 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708626 ave 708626 max 708626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708626 Ave neighs/atom = 177.156 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.770404714408, Press = -0.806567901303555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -12804.102 -12804.102 -12966.235 -12966.235 313.65707 313.65707 48601.224 48601.224 2343.5711 2343.5711 38000 -12807.49 -12807.49 -12966.039 -12966.039 306.72224 306.72224 48734.232 48734.232 -1404.2448 -1404.2448 Loop time of 37.8736 on 1 procs for 1000 steps with 4000 atoms Performance: 2.281 ns/day, 10.520 hours/ns, 26.404 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.312 | 37.312 | 37.312 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17569 | 0.17569 | 0.17569 | 0.0 | 0.46 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.36443 | 0.36443 | 0.36443 | 0.0 | 0.96 Other | | 0.02168 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709628 ave 709628 max 709628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709628 Ave neighs/atom = 177.407 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.799108541734, Press = -0.308693657699327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -12807.49 -12807.49 -12966.039 -12966.039 306.72224 306.72224 48734.232 48734.232 -1404.2448 -1404.2448 39000 -12801.391 -12801.391 -12963.918 -12963.918 314.41789 314.41789 48683.28 48683.28 258.59938 258.59938 Loop time of 36.5288 on 1 procs for 1000 steps with 4000 atoms Performance: 2.365 ns/day, 10.147 hours/ns, 27.376 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.848 | 35.848 | 35.848 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22463 | 0.22463 | 0.22463 | 0.0 | 0.61 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.43411 | 0.43411 | 0.43411 | 0.0 | 1.19 Other | | 0.02171 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708750 ave 708750 max 708750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708750 Ave neighs/atom = 177.188 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.860474382392, Press = -1.40951546539023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -12801.391 -12801.391 -12963.918 -12963.918 314.41789 314.41789 48683.28 48683.28 258.59938 258.59938 40000 -12805.786 -12805.786 -12968.338 -12968.338 314.46779 314.46779 48688.63 48688.63 -229.8812 -229.8812 Loop time of 36.9224 on 1 procs for 1000 steps with 4000 atoms Performance: 2.340 ns/day, 10.256 hours/ns, 27.084 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.305 | 36.305 | 36.305 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17424 | 0.17424 | 0.17424 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42142 | 0.42142 | 0.42142 | 0.0 | 1.14 Other | | 0.02163 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709030 ave 709030 max 709030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709030 Ave neighs/atom = 177.257 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.891193281059, Press = 0.150521331002715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -12805.786 -12805.786 -12968.338 -12968.338 314.46779 314.46779 48688.63 48688.63 -229.8812 -229.8812 41000 -12801.548 -12801.548 -12964.387 -12964.387 315.02344 315.02344 48635.071 48635.071 1634.2064 1634.2064 Loop time of 37.895 on 1 procs for 1000 steps with 4000 atoms Performance: 2.280 ns/day, 10.526 hours/ns, 26.389 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.199 | 37.199 | 37.199 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18988 | 0.18988 | 0.18988 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43107 | 0.43107 | 0.43107 | 0.0 | 1.14 Other | | 0.07451 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708852 ave 708852 max 708852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708852 Ave neighs/atom = 177.213 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.935460679021, Press = -2.67635471953085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -12801.548 -12801.548 -12964.387 -12964.387 315.02344 315.02344 48635.071 48635.071 1634.2064 1634.2064 42000 -12803.462 -12803.462 -12969.517 -12969.517 321.24451 321.24451 48696.722 48696.722 -537.37204 -537.37204 Loop time of 36.0864 on 1 procs for 1000 steps with 4000 atoms Performance: 2.394 ns/day, 10.024 hours/ns, 27.711 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.568 | 35.568 | 35.568 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18416 | 0.18416 | 0.18416 | 0.0 | 0.51 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.28221 | 0.28221 | 0.28221 | 0.0 | 0.78 Other | | 0.05167 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709602 ave 709602 max 709602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709602 Ave neighs/atom = 177.4 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.933251627924, Press = 0.301730217762153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -12803.462 -12803.462 -12969.517 -12969.517 321.24451 321.24451 48696.722 48696.722 -537.37204 -537.37204 43000 -12803.661 -12803.661 -12968.221 -12968.221 318.35293 318.35293 48661.172 48661.172 543.13734 543.13734 Loop time of 34.9553 on 1 procs for 1000 steps with 4000 atoms Performance: 2.472 ns/day, 9.710 hours/ns, 28.608 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.428 | 34.428 | 34.428 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054047 | 0.054047 | 0.054047 | 0.0 | 0.15 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.45123 | 0.45123 | 0.45123 | 0.0 | 1.29 Other | | 0.02186 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708772 ave 708772 max 708772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708772 Ave neighs/atom = 177.193 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.911781842118, Press = -0.213916097872719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -12803.661 -12803.661 -12968.221 -12968.221 318.35293 318.35293 48661.172 48661.172 543.13734 543.13734 44000 -12807.013 -12807.013 -12968.932 -12968.932 313.24468 313.24468 48730.114 48730.114 -1475.4826 -1475.4826 Loop time of 34.737 on 1 procs for 1000 steps with 4000 atoms Performance: 2.487 ns/day, 9.649 hours/ns, 28.788 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.207 | 34.207 | 34.207 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13448 | 0.13448 | 0.13448 | 0.0 | 0.39 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.37151 | 0.37151 | 0.37151 | 0.0 | 1.07 Other | | 0.02387 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709288 ave 709288 max 709288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709288 Ave neighs/atom = 177.322 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.949642230655, Press = -0.213667210075871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -12807.013 -12807.013 -12968.932 -12968.932 313.24468 313.24468 48730.114 48730.114 -1475.4826 -1475.4826 45000 -12809.08 -12809.08 -12968.191 -12968.191 307.81094 307.81094 48609.943 48609.943 2022.4217 2022.4217 Loop time of 39.4856 on 1 procs for 1000 steps with 4000 atoms Performance: 2.188 ns/day, 10.968 hours/ns, 25.326 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.802 | 38.802 | 38.802 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13547 | 0.13547 | 0.13547 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46632 | 0.46632 | 0.46632 | 0.0 | 1.18 Other | | 0.08201 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708652 ave 708652 max 708652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708652 Ave neighs/atom = 177.163 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.965094376886, Press = -1.05370664494315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -12809.08 -12809.08 -12968.191 -12968.191 307.81094 307.81094 48609.943 48609.943 2022.4217 2022.4217 46000 -12804.786 -12804.786 -12969.044 -12969.044 317.7672 317.7672 48742.266 48742.266 -1863.4244 -1863.4244 Loop time of 37.1916 on 1 procs for 1000 steps with 4000 atoms Performance: 2.323 ns/day, 10.331 hours/ns, 26.888 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.617 | 36.617 | 36.617 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14425 | 0.14425 | 0.14425 | 0.0 | 0.39 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38902 | 0.38902 | 0.38902 | 0.0 | 1.05 Other | | 0.04167 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709340 ave 709340 max 709340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709340 Ave neighs/atom = 177.335 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.964518689772, Press = 1.04998831599528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -12804.786 -12804.786 -12969.044 -12969.044 317.7672 317.7672 48742.266 48742.266 -1863.4244 -1863.4244 47000 -12807.389 -12807.389 -12968.205 -12968.205 311.10952 311.10952 48647.928 48647.928 986.44333 986.44333 Loop time of 36.9533 on 1 procs for 1000 steps with 4000 atoms Performance: 2.338 ns/day, 10.265 hours/ns, 27.061 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.364 | 36.364 | 36.364 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15529 | 0.15529 | 0.15529 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41153 | 0.41153 | 0.41153 | 0.0 | 1.11 Other | | 0.02211 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708578 ave 708578 max 708578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708578 Ave neighs/atom = 177.144 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.958320372119, Press = -0.635807928790238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -12807.389 -12807.389 -12968.205 -12968.205 311.10952 311.10952 48647.928 48647.928 986.44333 986.44333 48000 -12802.057 -12802.057 -12966.657 -12966.657 318.42964 318.42964 48698.818 48698.818 -367.23631 -367.23631 Loop time of 37.63 on 1 procs for 1000 steps with 4000 atoms Performance: 2.296 ns/day, 10.453 hours/ns, 26.575 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.929 | 36.929 | 36.929 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13562 | 0.13562 | 0.13562 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47346 | 0.47346 | 0.47346 | 0.0 | 1.26 Other | | 0.09203 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709488 ave 709488 max 709488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709488 Ave neighs/atom = 177.372 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.952171862526, Press = -0.258595097751906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -12802.057 -12802.057 -12966.657 -12966.657 318.42964 318.42964 48698.818 48698.818 -367.23631 -367.23631 49000 -12808.598 -12808.598 -12969.687 -12969.687 311.63911 311.63911 48641.519 48641.519 1031.527 1031.527 Loop time of 35.8079 on 1 procs for 1000 steps with 4000 atoms Performance: 2.413 ns/day, 9.947 hours/ns, 27.927 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.139 | 35.139 | 35.139 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17435 | 0.17435 | 0.17435 | 0.0 | 0.49 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45264 | 0.45264 | 0.45264 | 0.0 | 1.26 Other | | 0.04195 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708880 ave 708880 max 708880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708880 Ave neighs/atom = 177.22 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.921385864417, Press = -0.606168524933009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -12808.598 -12808.598 -12969.687 -12969.687 311.63911 311.63911 48641.519 48641.519 1031.527 1031.527 50000 -12805.466 -12805.466 -12967.377 -12967.377 313.22663 313.22663 48721.564 48721.564 -1097.4506 -1097.4506 Loop time of 36.1765 on 1 procs for 1000 steps with 4000 atoms Performance: 2.388 ns/day, 10.049 hours/ns, 27.642 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.669 | 35.669 | 35.669 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094427 | 0.094427 | 0.094427 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39102 | 0.39102 | 0.39102 | 0.0 | 1.08 Other | | 0.02166 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709472 ave 709472 max 709472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709472 Ave neighs/atom = 177.368 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.912463405034, Press = 0.112155149818706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -12805.466 -12805.466 -12967.377 -12967.377 313.22663 313.22663 48721.564 48721.564 -1097.4506 -1097.4506 51000 -12808.483 -12808.483 -12973.116 -12973.116 318.49371 318.49371 48635.3 48635.3 1132.5214 1132.5214 Loop time of 34.673 on 1 procs for 1000 steps with 4000 atoms Performance: 2.492 ns/day, 9.631 hours/ns, 28.841 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.268 | 34.268 | 34.268 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074488 | 0.074488 | 0.074488 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29201 | 0.29201 | 0.29201 | 0.0 | 0.84 Other | | 0.03828 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708598 ave 708598 max 708598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708598 Ave neighs/atom = 177.149 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.881861328061, Press = -1.43671065336208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -12808.483 -12808.483 -12973.116 -12973.116 318.49371 318.49371 48635.3 48635.3 1132.5214 1132.5214 52000 -12804.855 -12804.855 -12966.638 -12966.638 312.98041 312.98041 48703.521 48703.521 -517.49706 -517.49706 Loop time of 33.7548 on 1 procs for 1000 steps with 4000 atoms Performance: 2.560 ns/day, 9.376 hours/ns, 29.625 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.208 | 33.208 | 33.208 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15435 | 0.15435 | 0.15435 | 0.0 | 0.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33042 | 0.33042 | 0.33042 | 0.0 | 0.98 Other | | 0.0618 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709338 ave 709338 max 709338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709338 Ave neighs/atom = 177.334 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.848232063857, Press = 1.04687354395329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -12804.855 -12804.855 -12966.638 -12966.638 312.98041 312.98041 48703.521 48703.521 -517.49706 -517.49706 53000 -12807.613 -12807.613 -12965.781 -12965.781 305.98609 305.98609 48680.078 48680.078 164.062 164.062 Loop time of 31.6825 on 1 procs for 1000 steps with 4000 atoms Performance: 2.727 ns/day, 8.801 hours/ns, 31.563 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.028 | 31.028 | 31.028 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09451 | 0.09451 | 0.09451 | 0.0 | 0.30 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.49774 | 0.49774 | 0.49774 | 0.0 | 1.57 Other | | 0.0619 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708888 ave 708888 max 708888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708888 Ave neighs/atom = 177.222 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.861453088941, Press = -0.889977681961514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -12807.613 -12807.613 -12965.781 -12965.781 305.98609 305.98609 48680.078 48680.078 164.062 164.062 54000 -12804.147 -12804.147 -12968.03 -12968.03 317.04281 317.04281 48682.971 48682.971 -32.421892 -32.421892 Loop time of 34.8436 on 1 procs for 1000 steps with 4000 atoms Performance: 2.480 ns/day, 9.679 hours/ns, 28.700 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.316 | 34.316 | 34.316 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11434 | 0.11434 | 0.11434 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35132 | 0.35132 | 0.35132 | 0.0 | 1.01 Other | | 0.06194 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709220 ave 709220 max 709220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709220 Ave neighs/atom = 177.305 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.838873226125, Press = 0.238373122474933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -12804.147 -12804.147 -12968.03 -12968.03 317.04281 317.04281 48682.971 48682.971 -32.421892 -32.421892 55000 -12812.383 -12812.383 -12971.099 -12971.099 307.04677 307.04677 48695.993 48695.993 -674.15382 -674.15382 Loop time of 33.0079 on 1 procs for 1000 steps with 4000 atoms Performance: 2.618 ns/day, 9.169 hours/ns, 30.296 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.502 | 32.502 | 32.502 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074133 | 0.074133 | 0.074133 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38959 | 0.38959 | 0.38959 | 0.0 | 1.18 Other | | 0.04169 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709006 ave 709006 max 709006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709006 Ave neighs/atom = 177.251 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.813191420184, Press = -0.657595964349872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -12812.383 -12812.383 -12971.099 -12971.099 307.04677 307.04677 48695.993 48695.993 -674.15382 -674.15382 56000 -12805.905 -12805.905 -12967.301 -12967.301 312.23116 312.23116 48572.537 48572.537 3267.2672 3267.2672 Loop time of 33.6652 on 1 procs for 1000 steps with 4000 atoms Performance: 2.566 ns/day, 9.351 hours/ns, 29.704 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.017 | 33.017 | 33.017 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17395 | 0.17395 | 0.17395 | 0.0 | 0.52 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.45177 | 0.45177 | 0.45177 | 0.0 | 1.34 Other | | 0.02212 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708902 ave 708902 max 708902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708902 Ave neighs/atom = 177.226 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.818039407561, Press = 0.528966668509738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -12805.905 -12805.905 -12967.301 -12967.301 312.23116 312.23116 48572.537 48572.537 3267.2672 3267.2672 57000 -12804.462 -12804.462 -12966.433 -12966.433 313.34396 313.34396 48745.487 48745.487 -1657.593 -1657.593 Loop time of 33.2497 on 1 procs for 1000 steps with 4000 atoms Performance: 2.599 ns/day, 9.236 hours/ns, 30.075 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.56 | 32.56 | 32.56 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17605 | 0.17605 | 0.17605 | 0.0 | 0.53 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.43208 | 0.43208 | 0.43208 | 0.0 | 1.30 Other | | 0.08181 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710004 ave 710004 max 710004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710004 Ave neighs/atom = 177.501 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.844744569274, Press = -0.537308359370644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -12804.462 -12804.462 -12966.433 -12966.433 313.34396 313.34396 48745.487 48745.487 -1657.593 -1657.593 58000 -12803.072 -12803.072 -12968.473 -12968.473 319.98005 319.98005 48654.485 48654.485 884.13942 884.13942 Loop time of 34.2714 on 1 procs for 1000 steps with 4000 atoms Performance: 2.521 ns/day, 9.520 hours/ns, 29.179 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.733 | 33.733 | 33.733 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12532 | 0.12532 | 0.12532 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33081 | 0.33081 | 0.33081 | 0.0 | 0.97 Other | | 0.08201 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708716 ave 708716 max 708716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708716 Ave neighs/atom = 177.179 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.902749977152, Press = -0.0207648056985558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -12803.072 -12803.072 -12968.473 -12968.473 319.98005 319.98005 48654.485 48654.485 884.13942 884.13942 59000 -12803.969 -12803.969 -12965.945 -12965.945 313.35335 313.35335 48702.994 48702.994 -582.58207 -582.58207 Loop time of 33.6531 on 1 procs for 1000 steps with 4000 atoms Performance: 2.567 ns/day, 9.348 hours/ns, 29.715 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.244 | 33.244 | 33.244 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094971 | 0.094971 | 0.094971 | 0.0 | 0.28 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.29256 | 0.29256 | 0.29256 | 0.0 | 0.87 Other | | 0.02189 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709520 ave 709520 max 709520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709520 Ave neighs/atom = 177.38 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.904853005083, Press = -0.356544523782441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -12803.969 -12803.969 -12965.945 -12965.945 313.35335 313.35335 48702.994 48702.994 -582.58207 -582.58207 60000 -12805.071 -12805.071 -12964.736 -12964.736 308.88181 308.88181 48613.51 48613.51 2135.5485 2135.5485 Loop time of 31.4399 on 1 procs for 1000 steps with 4000 atoms Performance: 2.748 ns/day, 8.733 hours/ns, 31.807 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.051 | 31.051 | 31.051 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1547 | 0.1547 | 0.1547 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21199 | 0.21199 | 0.21199 | 0.0 | 0.67 Other | | 0.0218 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708774 ave 708774 max 708774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708774 Ave neighs/atom = 177.194 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.922520106496, Press = 1.001447050058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -12805.071 -12805.071 -12964.736 -12964.736 308.88181 308.88181 48613.51 48613.51 2135.5485 2135.5485 61000 -12810.428 -12810.428 -12968.74 -12968.74 306.26579 306.26579 48686.591 48686.591 -287.00503 -287.00503 Loop time of 29.8068 on 1 procs for 1000 steps with 4000 atoms Performance: 2.899 ns/day, 8.280 hours/ns, 33.549 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.423 | 29.423 | 29.423 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10945 | 0.10945 | 0.10945 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2529 | 0.2529 | 0.2529 | 0.0 | 0.85 Other | | 0.02171 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709626 ave 709626 max 709626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709626 Ave neighs/atom = 177.406 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.890882698615, Press = -0.953281618275742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -12810.428 -12810.428 -12968.74 -12968.74 306.26579 306.26579 48686.591 48686.591 -287.00503 -287.00503 62000 -12802.99 -12802.99 -12966.908 -12966.908 317.10967 317.10967 48685.243 48685.243 -159.39734 -159.39734 Loop time of 30.7979 on 1 procs for 1000 steps with 4000 atoms Performance: 2.805 ns/day, 8.555 hours/ns, 32.470 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.343 | 30.343 | 30.343 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074028 | 0.074028 | 0.074028 | 0.0 | 0.24 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.33923 | 0.33923 | 0.33923 | 0.0 | 1.10 Other | | 0.04196 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708956 ave 708956 max 708956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708956 Ave neighs/atom = 177.239 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.879670468609, Press = 0.266393690743399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -12802.99 -12802.99 -12966.908 -12966.908 317.10967 317.10967 48685.243 48685.243 -159.39734 -159.39734 63000 -12807.394 -12807.394 -12970.501 -12970.501 315.54293 315.54293 48684.832 48684.832 -349.76895 -349.76895 Loop time of 36.6056 on 1 procs for 1000 steps with 4000 atoms Performance: 2.360 ns/day, 10.168 hours/ns, 27.318 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.08 | 36.08 | 36.08 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074067 | 0.074067 | 0.074067 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42951 | 0.42951 | 0.42951 | 0.0 | 1.17 Other | | 0.02176 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708720 ave 708720 max 708720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708720 Ave neighs/atom = 177.18 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.859697389021, Press = -0.724204254364115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -12807.394 -12807.394 -12970.501 -12970.501 315.54293 315.54293 48684.832 48684.832 -349.76895 -349.76895 64000 -12797.527 -12797.527 -12964.167 -12964.167 322.37459 322.37459 48699.71 48699.71 -289.00028 -289.00028 Loop time of 35.8792 on 1 procs for 1000 steps with 4000 atoms Performance: 2.408 ns/day, 9.966 hours/ns, 27.871 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.434 | 35.434 | 35.434 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073081 | 0.073081 | 0.073081 | 0.0 | 0.20 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.35079 | 0.35079 | 0.35079 | 0.0 | 0.98 Other | | 0.02161 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708732 ave 708732 max 708732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708732 Ave neighs/atom = 177.183 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.89100563263, Press = 1.56315772138512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -12797.527 -12797.527 -12964.167 -12964.167 322.37459 322.37459 48699.71 48699.71 -289.00028 -289.00028 65000 -12804.666 -12804.666 -12965.587 -12965.587 311.31231 311.31231 48704.999 48704.999 -669.0821 -669.0821 Loop time of 33.3916 on 1 procs for 1000 steps with 4000 atoms Performance: 2.587 ns/day, 9.275 hours/ns, 29.948 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.847 | 32.847 | 32.847 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15388 | 0.15388 | 0.15388 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36881 | 0.36881 | 0.36881 | 0.0 | 1.10 Other | | 0.02176 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708964 ave 708964 max 708964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708964 Ave neighs/atom = 177.241 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.899108868864, Press = -1.02694144000215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -12804.666 -12804.666 -12965.587 -12965.587 311.31231 311.31231 48704.999 48704.999 -669.0821 -669.0821 66000 -12810.279 -12810.279 -12970.283 -12970.283 309.53912 309.53912 48632.667 48632.667 1172.6031 1172.6031 Loop time of 32.0719 on 1 procs for 1000 steps with 4000 atoms Performance: 2.694 ns/day, 8.909 hours/ns, 31.180 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.636 | 31.636 | 31.636 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11387 | 0.11387 | 0.11387 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26064 | 0.26064 | 0.26064 | 0.0 | 0.81 Other | | 0.06146 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708670 ave 708670 max 708670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708670 Ave neighs/atom = 177.167 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.899639170033, Press = 0.537647880987692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -12810.279 -12810.279 -12970.283 -12970.283 309.53912 309.53912 48632.667 48632.667 1172.6031 1172.6031 67000 -12804.239 -12804.239 -12964.788 -12964.788 310.59351 310.59351 48672.84 48672.84 395.45551 395.45551 Loop time of 31.5208 on 1 procs for 1000 steps with 4000 atoms Performance: 2.741 ns/day, 8.756 hours/ns, 31.725 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.024 | 31.024 | 31.024 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14395 | 0.14395 | 0.14395 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.31118 | 0.31118 | 0.31118 | 0.0 | 0.99 Other | | 0.04149 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709430 ave 709430 max 709430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709430 Ave neighs/atom = 177.357 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.892807708641, Press = -0.553525549680314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -12804.239 -12804.239 -12964.788 -12964.788 310.59351 310.59351 48672.84 48672.84 395.45551 395.45551 68000 -12809.235 -12809.235 -12970.107 -12970.107 311.21764 311.21764 48702.066 48702.066 -860.80837 -860.80837 Loop time of 31.6703 on 1 procs for 1000 steps with 4000 atoms Performance: 2.728 ns/day, 8.797 hours/ns, 31.575 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.125 | 31.125 | 31.125 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11367 | 0.11367 | 0.11367 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28963 | 0.28963 | 0.28963 | 0.0 | 0.91 Other | | 0.1419 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709020 ave 709020 max 709020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709020 Ave neighs/atom = 177.255 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.886137946746, Press = 0.588356816936457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -12809.235 -12809.235 -12970.107 -12970.107 311.21764 311.21764 48702.066 48702.066 -860.80837 -860.80837 69000 -12804.755 -12804.755 -12965.124 -12965.124 310.24497 310.24497 48670.863 48670.863 387.65743 387.65743 Loop time of 31.4386 on 1 procs for 1000 steps with 4000 atoms Performance: 2.748 ns/day, 8.733 hours/ns, 31.808 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.91 | 30.91 | 30.91 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15379 | 0.15379 | 0.15379 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29293 | 0.29293 | 0.29293 | 0.0 | 0.93 Other | | 0.08159 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708872 ave 708872 max 708872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708872 Ave neighs/atom = 177.218 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.884458541427, Press = -1.08395514570527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -12804.755 -12804.755 -12965.124 -12965.124 310.24497 310.24497 48670.863 48670.863 387.65743 387.65743 70000 -12808.899 -12808.899 -12967.37 -12967.37 306.5729 306.5729 48675.627 48675.627 46.370207 46.370207 Loop time of 31.6387 on 1 procs for 1000 steps with 4000 atoms Performance: 2.731 ns/day, 8.789 hours/ns, 31.607 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.192 | 31.192 | 31.192 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13364 | 0.13364 | 0.13364 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21148 | 0.21148 | 0.21148 | 0.0 | 0.67 Other | | 0.1017 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709140 ave 709140 max 709140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709140 Ave neighs/atom = 177.285 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.860458173234, Press = 0.330486547989626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -12808.899 -12808.899 -12967.37 -12967.37 306.5729 306.5729 48675.627 48675.627 46.370207 46.370207 71000 -12803.522 -12803.522 -12969.284 -12969.284 320.67709 320.67709 48693.254 48693.254 -485.53428 -485.53428 Loop time of 30.7071 on 1 procs for 1000 steps with 4000 atoms Performance: 2.814 ns/day, 8.530 hours/ns, 32.566 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.12 | 30.12 | 30.12 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13325 | 0.13325 | 0.13325 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41224 | 0.41224 | 0.41224 | 0.0 | 1.34 Other | | 0.04148 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709138 ave 709138 max 709138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709138 Ave neighs/atom = 177.285 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.841239758171, Press = -0.300265490188886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -12803.522 -12803.522 -12969.284 -12969.284 320.67709 320.67709 48693.254 48693.254 -485.53428 -485.53428 72000 -12810.93 -12810.93 -12969.631 -12969.631 307.01682 307.01682 48669.584 48669.584 35.361987 35.361987 Loop time of 30.0459 on 1 procs for 1000 steps with 4000 atoms Performance: 2.876 ns/day, 8.346 hours/ns, 33.282 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.555 | 29.555 | 29.555 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073513 | 0.073513 | 0.073513 | 0.0 | 0.24 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.3962 | 0.3962 | 0.3962 | 0.0 | 1.32 Other | | 0.02147 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708772 ave 708772 max 708772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708772 Ave neighs/atom = 177.193 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.833133679404, Press = -0.113822518937727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -12810.93 -12810.93 -12969.631 -12969.631 307.01682 307.01682 48669.584 48669.584 35.361987 35.361987 73000 -12805.184 -12805.184 -12966.884 -12966.884 312.82076 312.82076 48639.907 48639.907 1220.3221 1220.3221 Loop time of 29.5106 on 1 procs for 1000 steps with 4000 atoms Performance: 2.928 ns/day, 8.197 hours/ns, 33.886 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.027 | 29.027 | 29.027 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15829 | 0.15829 | 0.15829 | 0.0 | 0.54 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26324 | 0.26324 | 0.26324 | 0.0 | 0.89 Other | | 0.0619 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709226 ave 709226 max 709226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709226 Ave neighs/atom = 177.306 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.840893674888, Press = 0.400564605794164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -12805.184 -12805.184 -12966.884 -12966.884 312.82076 312.82076 48639.907 48639.907 1220.3221 1220.3221 74000 -12807.981 -12807.981 -12969.681 -12969.681 312.81959 312.81959 48700.74 48700.74 -728.98448 -728.98448 Loop time of 34.9179 on 1 procs for 1000 steps with 4000 atoms Performance: 2.474 ns/day, 9.699 hours/ns, 28.639 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.46 | 34.46 | 34.46 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11675 | 0.11675 | 0.11675 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31971 | 0.31971 | 0.31971 | 0.0 | 0.92 Other | | 0.02137 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709364 ave 709364 max 709364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709364 Ave neighs/atom = 177.341 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.869969607292, Press = -1.21359989927671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -12807.981 -12807.981 -12969.681 -12969.681 312.81959 312.81959 48700.74 48700.74 -728.98448 -728.98448 75000 -12804.99 -12804.99 -12966.443 -12966.443 312.34166 312.34166 48646.17 48646.17 1063.8395 1063.8395 Loop time of 33.2028 on 1 procs for 1000 steps with 4000 atoms Performance: 2.602 ns/day, 9.223 hours/ns, 30.118 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.668 | 32.668 | 32.668 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17352 | 0.17352 | 0.17352 | 0.0 | 0.52 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34025 | 0.34025 | 0.34025 | 0.0 | 1.02 Other | | 0.02141 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708560 ave 708560 max 708560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708560 Ave neighs/atom = 177.14 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.87357467287, Press = 0.488253732224606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -12804.99 -12804.99 -12966.443 -12966.443 312.34166 312.34166 48646.17 48646.17 1063.8395 1063.8395 76000 -12809.039 -12809.039 -12965.964 -12965.964 303.58202 303.58202 48718.465 48718.465 -1075.7355 -1075.7355 Loop time of 31.4569 on 1 procs for 1000 steps with 4000 atoms Performance: 2.747 ns/day, 8.738 hours/ns, 31.790 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.893 | 30.893 | 30.893 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11258 | 0.11258 | 0.11258 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40969 | 0.40969 | 0.40969 | 0.0 | 1.30 Other | | 0.04127 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709334 ave 709334 max 709334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709334 Ave neighs/atom = 177.333 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.877674462126, Press = -0.358897006181524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -12809.039 -12809.039 -12965.964 -12965.964 303.58202 303.58202 48718.465 48718.465 -1075.7355 -1075.7355 77000 -12804.412 -12804.412 -12968.544 -12968.544 317.52382 317.52382 48656.115 48656.115 622.36446 622.36446 Loop time of 31.2817 on 1 procs for 1000 steps with 4000 atoms Performance: 2.762 ns/day, 8.689 hours/ns, 31.968 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.738 | 30.738 | 30.738 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19339 | 0.19339 | 0.19339 | 0.0 | 0.62 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.30894 | 0.30894 | 0.30894 | 0.0 | 0.99 Other | | 0.04126 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708710 ave 708710 max 708710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708710 Ave neighs/atom = 177.178 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.887459548966, Press = -0.232336108184622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -12804.412 -12804.412 -12968.544 -12968.544 317.52382 317.52382 48656.115 48656.115 622.36446 622.36446 78000 -12806.363 -12806.363 -12968.578 -12968.578 313.81586 313.81586 48677.52 48677.52 -68.200669 -68.200669 Loop time of 28.4319 on 1 procs for 1000 steps with 4000 atoms Performance: 3.039 ns/day, 7.898 hours/ns, 35.172 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.867 | 27.867 | 27.867 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13297 | 0.13297 | 0.13297 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4101 | 0.4101 | 0.4101 | 0.0 | 1.44 Other | | 0.02141 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709146 ave 709146 max 709146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709146 Ave neighs/atom = 177.286 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.861958920996, Press = -0.144361834359456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -12806.363 -12806.363 -12968.578 -12968.578 313.81586 313.81586 48677.52 48677.52 -68.200669 -68.200669 79000 -12802.337 -12802.337 -12965.103 -12965.103 314.88165 314.88165 48728.718 48728.718 -1149.1274 -1149.1274 Loop time of 27.4675 on 1 procs for 1000 steps with 4000 atoms Performance: 3.146 ns/day, 7.630 hours/ns, 36.407 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.024 | 27.024 | 27.024 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073068 | 0.073068 | 0.073068 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34954 | 0.34954 | 0.34954 | 0.0 | 1.27 Other | | 0.02121 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708836 ave 708836 max 708836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708836 Ave neighs/atom = 177.209 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.856550218943, Press = -0.165485261569031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -12802.337 -12802.337 -12965.103 -12965.103 314.88165 314.88165 48728.718 48728.718 -1149.1274 -1149.1274 80000 -12805.498 -12805.498 -12967.617 -12967.617 313.631 313.631 48638.305 48638.305 1207.1872 1207.1872 Loop time of 27.592 on 1 procs for 1000 steps with 4000 atoms Performance: 3.131 ns/day, 7.664 hours/ns, 36.242 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.057 | 27.057 | 27.057 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073141 | 0.073141 | 0.073141 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40027 | 0.40027 | 0.40027 | 0.0 | 1.45 Other | | 0.06145 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708838 ave 708838 max 708838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708838 Ave neighs/atom = 177.209 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.890021483384, Press = 0.09157342768873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -12805.498 -12805.498 -12967.617 -12967.617 313.631 313.631 48638.305 48638.305 1207.1872 1207.1872 81000 -12801.897 -12801.897 -12965.553 -12965.553 316.60399 316.60399 48710.718 48710.718 -655.67004 -655.67004 Loop time of 29.1211 on 1 procs for 1000 steps with 4000 atoms Performance: 2.967 ns/day, 8.089 hours/ns, 34.339 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.728 | 28.728 | 28.728 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052874 | 0.052874 | 0.052874 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29873 | 0.29873 | 0.29873 | 0.0 | 1.03 Other | | 0.04135 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709296 ave 709296 max 709296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709296 Ave neighs/atom = 177.324 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.892319958405, Press = -0.650784633074616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -12801.897 -12801.897 -12965.553 -12965.553 316.60399 316.60399 48710.718 48710.718 -655.67004 -655.67004 82000 -12807.476 -12807.476 -12970.094 -12970.094 314.59501 314.59501 48625.576 48625.576 1407.5965 1407.5965 Loop time of 25.7973 on 1 procs for 1000 steps with 4000 atoms Performance: 3.349 ns/day, 7.166 hours/ns, 38.764 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.455 | 25.455 | 25.455 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053486 | 0.053486 | 0.053486 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2676 | 0.2676 | 0.2676 | 0.0 | 1.04 Other | | 0.02132 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708640 ave 708640 max 708640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708640 Ave neighs/atom = 177.16 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.881528792035, Press = 0.663643731922192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -12807.476 -12807.476 -12970.094 -12970.094 314.59501 314.59501 48625.576 48625.576 1407.5965 1407.5965 83000 -12806.244 -12806.244 -12970.297 -12970.297 317.37297 317.37297 48736.561 48736.561 -1894.2634 -1894.2634 Loop time of 27.7592 on 1 procs for 1000 steps with 4000 atoms Performance: 3.112 ns/day, 7.711 hours/ns, 36.024 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.376 | 27.376 | 27.376 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072925 | 0.072925 | 0.072925 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26868 | 0.26868 | 0.26868 | 0.0 | 0.97 Other | | 0.04123 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709342 ave 709342 max 709342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709342 Ave neighs/atom = 177.335 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.874202584304, Press = -0.849650982547551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -12806.244 -12806.244 -12970.297 -12970.297 317.37297 317.37297 48736.561 48736.561 -1894.2634 -1894.2634 84000 -12808.214 -12808.214 -12971.712 -12971.712 316.29855 316.29855 48627.543 48627.543 1229.1614 1229.1614 Loop time of 26.0914 on 1 procs for 1000 steps with 4000 atoms Performance: 3.311 ns/day, 7.248 hours/ns, 38.327 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.604 | 25.604 | 25.604 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093611 | 0.093611 | 0.093611 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28199 | 0.28199 | 0.28199 | 0.0 | 1.08 Other | | 0.1123 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708362 ave 708362 max 708362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708362 Ave neighs/atom = 177.09 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.856130425315, Press = 0.380675081124101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -12808.214 -12808.214 -12971.712 -12971.712 316.29855 316.29855 48627.543 48627.543 1229.1614 1229.1614 85000 -12806.655 -12806.655 -12971.344 -12971.344 318.60191 318.60191 48696.909 48696.909 -765.37165 -765.37165 Loop time of 28.2793 on 1 procs for 1000 steps with 4000 atoms Performance: 3.055 ns/day, 7.855 hours/ns, 35.362 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.855 | 27.855 | 27.855 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11336 | 0.11336 | 0.11336 | 0.0 | 0.40 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.26842 | 0.26842 | 0.26842 | 0.0 | 0.95 Other | | 0.04254 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709278 ave 709278 max 709278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709278 Ave neighs/atom = 177.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.867914526725, Press = -0.375903976095566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -12806.655 -12806.655 -12971.344 -12971.344 318.60191 318.60191 48696.909 48696.909 -765.37165 -765.37165 86000 -12802.288 -12802.288 -12965.64 -12965.64 316.01433 316.01433 48646.091 48646.091 1126.2452 1126.2452 Loop time of 31.4165 on 1 procs for 1000 steps with 4000 atoms Performance: 2.750 ns/day, 8.727 hours/ns, 31.830 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.932 | 30.932 | 30.932 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1534 | 0.1534 | 0.1534 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26974 | 0.26974 | 0.26974 | 0.0 | 0.86 Other | | 0.06153 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708798 ave 708798 max 708798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708798 Ave neighs/atom = 177.2 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.865084894232, Press = 0.193156303847021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -12802.288 -12802.288 -12965.64 -12965.64 316.01433 316.01433 48646.091 48646.091 1126.2452 1126.2452 87000 -12808.77 -12808.77 -12969.741 -12969.741 311.41046 311.41046 48733.887 48733.887 -1609.326 -1609.326 Loop time of 31.3262 on 1 procs for 1000 steps with 4000 atoms Performance: 2.758 ns/day, 8.702 hours/ns, 31.922 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.963 | 30.963 | 30.963 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082938 | 0.082938 | 0.082938 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25908 | 0.25908 | 0.25908 | 0.0 | 0.83 Other | | 0.02131 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709382 ave 709382 max 709382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709382 Ave neighs/atom = 177.345 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.859452082478, Press = -0.601355761593819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -12808.77 -12808.77 -12969.741 -12969.741 311.41046 311.41046 48733.887 48733.887 -1609.326 -1609.326 88000 -12802.694 -12802.694 -12967.428 -12967.428 318.68954 318.68954 48650.09 48650.09 1071.2464 1071.2464 Loop time of 31.0415 on 1 procs for 1000 steps with 4000 atoms Performance: 2.783 ns/day, 8.623 hours/ns, 32.215 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.478 | 30.478 | 30.478 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1124 | 0.1124 | 0.1124 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41003 | 0.41003 | 0.41003 | 0.0 | 1.32 Other | | 0.04116 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708668 ave 708668 max 708668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708668 Ave neighs/atom = 177.167 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.847268251211, Press = 0.472031844768011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -12802.694 -12802.694 -12967.428 -12967.428 318.68954 318.68954 48650.09 48650.09 1071.2464 1071.2464 89000 -12808.405 -12808.405 -12970.92 -12970.92 314.39596 314.39596 48701.172 48701.172 -735.18063 -735.18063 Loop time of 31.0144 on 1 procs for 1000 steps with 4000 atoms Performance: 2.786 ns/day, 8.615 hours/ns, 32.243 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.441 | 30.441 | 30.441 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14245 | 0.14245 | 0.14245 | 0.0 | 0.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4095 | 0.4095 | 0.4095 | 0.0 | 1.32 Other | | 0.02117 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709406 ave 709406 max 709406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709406 Ave neighs/atom = 177.351 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.839331206541, Press = -1.01202694716683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -12808.405 -12808.405 -12970.92 -12970.92 314.39596 314.39596 48701.172 48701.172 -735.18063 -735.18063 90000 -12801.128 -12801.128 -12964.715 -12964.715 316.47024 316.47024 48680.761 48680.761 328.22948 328.22948 Loop time of 30.8313 on 1 procs for 1000 steps with 4000 atoms Performance: 2.802 ns/day, 8.564 hours/ns, 32.435 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.398 | 30.398 | 30.398 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12343 | 0.12343 | 0.12343 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28887 | 0.28887 | 0.28887 | 0.0 | 0.94 Other | | 0.02123 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708698 ave 708698 max 708698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708698 Ave neighs/atom = 177.174 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.827107107944, Press = 0.275338855579343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -12801.128 -12801.128 -12964.715 -12964.715 316.47024 316.47024 48680.761 48680.761 328.22948 328.22948 91000 -12800.463 -12800.463 -12964.395 -12964.395 317.13706 317.13706 48690.168 48690.168 -5.7687343 -5.7687343 Loop time of 28.1724 on 1 procs for 1000 steps with 4000 atoms Performance: 3.067 ns/day, 7.826 hours/ns, 35.496 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.689 | 27.689 | 27.689 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053016 | 0.053016 | 0.053016 | 0.0 | 0.19 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.38949 | 0.38949 | 0.38949 | 0.0 | 1.38 Other | | 0.0412 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709066 ave 709066 max 709066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709066 Ave neighs/atom = 177.267 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.840070738399, Press = -0.643032360794123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -12800.463 -12800.463 -12964.395 -12964.395 317.13706 317.13706 48690.168 48690.168 -5.7687343 -5.7687343 92000 -12807.539 -12807.539 -12969.034 -12969.034 312.42421 312.42421 48662.235 48662.235 350.50358 350.50358 Loop time of 28.0033 on 1 procs for 1000 steps with 4000 atoms Performance: 3.085 ns/day, 7.779 hours/ns, 35.710 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.644 | 27.644 | 27.644 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072974 | 0.072974 | 0.072974 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24523 | 0.24523 | 0.24523 | 0.0 | 0.88 Other | | 0.04122 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709060 ave 709060 max 709060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709060 Ave neighs/atom = 177.265 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.854293633897, Press = 0.262550922422654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -12807.539 -12807.539 -12969.034 -12969.034 312.42421 312.42421 48662.235 48662.235 350.50358 350.50358 93000 -12802.776 -12802.776 -12964.525 -12964.525 312.91337 312.91337 48714.85 48714.85 -701.98602 -701.98602 Loop time of 22.5909 on 1 procs for 1000 steps with 4000 atoms Performance: 3.825 ns/day, 6.275 hours/ns, 44.266 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.147 | 22.147 | 22.147 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11581 | 0.11581 | 0.11581 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2673 | 0.2673 | 0.2673 | 0.0 | 1.18 Other | | 0.06107 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709140 ave 709140 max 709140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709140 Ave neighs/atom = 177.285 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.864111541523, Press = -0.26145225946018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -12802.776 -12802.776 -12964.525 -12964.525 312.91337 312.91337 48714.85 48714.85 -701.98602 -701.98602 94000 -12807.187 -12807.187 -12969.455 -12969.455 313.91897 313.91897 48635.412 48635.412 1291.4668 1291.4668 Loop time of 24.3917 on 1 procs for 1000 steps with 4000 atoms Performance: 3.542 ns/day, 6.775 hours/ns, 40.998 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.11 | 24.11 | 24.11 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072509 | 0.072509 | 0.072509 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18809 | 0.18809 | 0.18809 | 0.0 | 0.77 Other | | 0.02112 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708794 ave 708794 max 708794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708794 Ave neighs/atom = 177.198 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.87086725983, Press = 0.43518487448762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -12807.187 -12807.187 -12969.455 -12969.455 313.91897 313.91897 48635.412 48635.412 1291.4668 1291.4668 95000 -12801.706 -12801.706 -12966.62 -12966.62 319.03651 319.03651 48726.386 48726.386 -1225.0855 -1225.0855 Loop time of 21.3713 on 1 procs for 1000 steps with 4000 atoms Performance: 4.043 ns/day, 5.936 hours/ns, 46.792 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.072 | 21.072 | 21.072 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09182 | 0.09182 | 0.09182 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18688 | 0.18688 | 0.18688 | 0.0 | 0.87 Other | | 0.02082 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709546 ave 709546 max 709546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709546 Ave neighs/atom = 177.387 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.899326894011, Press = -0.644314586004419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -12801.706 -12801.706 -12966.62 -12966.62 319.03651 319.03651 48726.386 48726.386 -1225.0855 -1225.0855 96000 -12811.161 -12811.161 -12968.467 -12968.467 304.31902 304.31902 48632.517 48632.517 1226.1976 1226.1976 Loop time of 21.0589 on 1 procs for 1000 steps with 4000 atoms Performance: 4.103 ns/day, 5.850 hours/ns, 47.486 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.731 | 20.731 | 20.731 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099802 | 0.099802 | 0.099802 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18659 | 0.18659 | 0.18659 | 0.0 | 0.89 Other | | 0.04117 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708594 ave 708594 max 708594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708594 Ave neighs/atom = 177.149 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.894545416666, Press = 0.206564928750855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -12811.161 -12811.161 -12968.467 -12968.467 304.31902 304.31902 48632.517 48632.517 1226.1976 1226.1976 97000 -12804.505 -12804.505 -12965.123 -12965.123 310.72519 310.72519 48717.449 48717.449 -894.34582 -894.34582 Loop time of 20.0269 on 1 procs for 1000 steps with 4000 atoms Performance: 4.314 ns/day, 5.563 hours/ns, 49.933 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.744 | 19.744 | 19.744 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073307 | 0.073307 | 0.073307 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.188 | 0.188 | 0.188 | 0.0 | 0.94 Other | | 0.02142 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709260 ave 709260 max 709260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709260 Ave neighs/atom = 177.315 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.876558774788, Press = -0.292259599628163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -12804.505 -12804.505 -12965.123 -12965.123 310.72519 310.72519 48717.449 48717.449 -894.34582 -894.34582 98000 -12805.883 -12805.883 -12968.682 -12968.682 314.94577 314.94577 48632.759 48632.759 1283.9182 1283.9182 Loop time of 20.4849 on 1 procs for 1000 steps with 4000 atoms Performance: 4.218 ns/day, 5.690 hours/ns, 48.816 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.175 | 20.175 | 20.175 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092476 | 0.092476 | 0.092476 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19618 | 0.19618 | 0.19618 | 0.0 | 0.96 Other | | 0.02095 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708784 ave 708784 max 708784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708784 Ave neighs/atom = 177.196 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.874702366015, Press = 0.41413940639899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -12805.883 -12805.883 -12968.682 -12968.682 314.94577 314.94577 48632.759 48632.759 1283.9182 1283.9182 99000 -12805.41 -12805.41 -12966.376 -12966.376 311.39909 311.39909 48749.195 48749.195 -1833.9272 -1833.9272 Loop time of 21.0274 on 1 procs for 1000 steps with 4000 atoms Performance: 4.109 ns/day, 5.841 hours/ns, 47.557 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.634 | 20.634 | 20.634 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073172 | 0.073172 | 0.073172 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29897 | 0.29897 | 0.29897 | 0.0 | 1.42 Other | | 0.02128 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709318 ave 709318 max 709318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709318 Ave neighs/atom = 177.329 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.896487422797, Press = -0.593905947086893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -12805.41 -12805.41 -12966.376 -12966.376 311.39909 311.39909 48749.195 48749.195 -1833.9272 -1833.9272 100000 -12803.272 -12803.272 -12966.886 -12966.886 316.52299 316.52299 48625.362 48625.362 1720.1251 1720.1251 Loop time of 20.6074 on 1 procs for 1000 steps with 4000 atoms Performance: 4.193 ns/day, 5.724 hours/ns, 48.526 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.294 | 20.294 | 20.294 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10378 | 0.10378 | 0.10378 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1879 | 0.1879 | 0.1879 | 0.0 | 0.91 Other | | 0.02122 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708594 ave 708594 max 708594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708594 Ave neighs/atom = 177.149 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.904046309749, Press = 0.183389876172432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -12803.272 -12803.272 -12966.886 -12966.886 316.52299 316.52299 48625.362 48625.362 1720.1251 1720.1251 101000 -12808.611 -12808.611 -12969.089 -12969.089 310.45632 310.45632 48717.021 48717.021 -1058.9153 -1058.9153 Loop time of 20.8059 on 1 procs for 1000 steps with 4000 atoms Performance: 4.153 ns/day, 5.779 hours/ns, 48.063 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.485 | 20.485 | 20.485 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052815 | 0.052815 | 0.052815 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24714 | 0.24714 | 0.24714 | 0.0 | 1.19 Other | | 0.02124 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709420 ave 709420 max 709420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709420 Ave neighs/atom = 177.355 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.909617864224, Press = -0.2731690904854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -12808.611 -12808.611 -12969.089 -12969.089 310.45632 310.45632 48717.021 48717.021 -1058.9153 -1058.9153 102000 -12803.277 -12803.277 -12965.53 -12965.53 313.88925 313.88925 48649.928 48649.928 1156.1282 1156.1282 Loop time of 20.2288 on 1 procs for 1000 steps with 4000 atoms Performance: 4.271 ns/day, 5.619 hours/ns, 49.434 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.929 | 19.929 | 19.929 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052481 | 0.052481 | 0.052481 | 0.0 | 0.26 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.22603 | 0.22603 | 0.22603 | 0.0 | 1.12 Other | | 0.0211 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708760 ave 708760 max 708760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708760 Ave neighs/atom = 177.19 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.903811276525, Press = 0.443756390821279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -12803.277 -12803.277 -12965.53 -12965.53 313.88925 313.88925 48649.928 48649.928 1156.1282 1156.1282 103000 -12801.45 -12801.45 -12965.762 -12965.762 317.87242 317.87242 48713.964 48713.964 -831.87657 -831.87657 Loop time of 19.3966 on 1 procs for 1000 steps with 4000 atoms Performance: 4.454 ns/day, 5.388 hours/ns, 51.555 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.126 | 19.126 | 19.126 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052503 | 0.052503 | 0.052503 | 0.0 | 0.27 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1869 | 0.1869 | 0.1869 | 0.0 | 0.96 Other | | 0.03117 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709518 ave 709518 max 709518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709518 Ave neighs/atom = 177.38 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.894929706824, Press = -0.497563796617823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -12801.45 -12801.45 -12965.762 -12965.762 317.87242 317.87242 48713.964 48713.964 -831.87657 -831.87657 104000 -12808.177 -12808.177 -12969.979 -12969.979 313.01626 313.01626 48646.214 48646.214 876.07277 876.07277 Loop time of 19.2203 on 1 procs for 1000 steps with 4000 atoms Performance: 4.495 ns/day, 5.339 hours/ns, 52.028 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.936 | 18.936 | 18.936 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053447 | 0.053447 | 0.053447 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20908 | 0.20908 | 0.20908 | 0.0 | 1.09 Other | | 0.02124 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708862 ave 708862 max 708862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708862 Ave neighs/atom = 177.215 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.901606464816, Press = 0.371547734930923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -12808.177 -12808.177 -12969.979 -12969.979 313.01626 313.01626 48646.214 48646.214 876.07277 876.07277 105000 -12799.228 -12799.228 -12963.905 -12963.905 318.57807 318.57807 48690.145 48690.145 -26.246524 -26.246524 Loop time of 23.8686 on 1 procs for 1000 steps with 4000 atoms Performance: 3.620 ns/day, 6.630 hours/ns, 41.896 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.588 | 23.588 | 23.588 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052461 | 0.052461 | 0.052461 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20677 | 0.20677 | 0.20677 | 0.0 | 0.87 Other | | 0.02109 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709334 ave 709334 max 709334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709334 Ave neighs/atom = 177.333 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.905968247652, Press = -0.313186806363616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -12799.228 -12799.228 -12963.905 -12963.905 318.57807 318.57807 48690.145 48690.145 -26.246524 -26.246524 106000 -12808.291 -12808.291 -12971.663 -12971.663 316.05314 316.05314 48650.295 48650.295 717.03553 717.03553 Loop time of 21.2072 on 1 procs for 1000 steps with 4000 atoms Performance: 4.074 ns/day, 5.891 hours/ns, 47.154 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.827 | 20.827 | 20.827 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072301 | 0.072301 | 0.072301 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26701 | 0.26701 | 0.26701 | 0.0 | 1.26 Other | | 0.04114 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708790 ave 708790 max 708790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708790 Ave neighs/atom = 177.197 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.926382189216, Press = 0.224483695718302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -12808.291 -12808.291 -12971.663 -12971.663 316.05314 316.05314 48650.295 48650.295 717.03553 717.03553 107000 -12802.496 -12802.496 -12964.118 -12964.118 312.66943 312.66943 48725.394 48725.394 -1012.5925 -1012.5925 Loop time of 21.709 on 1 procs for 1000 steps with 4000 atoms Performance: 3.980 ns/day, 6.030 hours/ns, 46.064 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.389 | 21.389 | 21.389 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052499 | 0.052499 | 0.052499 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22638 | 0.22638 | 0.22638 | 0.0 | 1.04 Other | | 0.04106 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709218 ave 709218 max 709218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709218 Ave neighs/atom = 177.304 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.926994681341, Press = -0.281789175154958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -12802.496 -12802.496 -12964.118 -12964.118 312.66943 312.66943 48725.394 48725.394 -1012.5925 -1012.5925 108000 -12808.744 -12808.744 -12970.903 -12970.903 313.70829 313.70829 48672.943 48672.943 90.392089 90.392089 Loop time of 19.1691 on 1 procs for 1000 steps with 4000 atoms Performance: 4.507 ns/day, 5.325 hours/ns, 52.167 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.791 | 18.791 | 18.791 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051889 | 0.051889 | 0.051889 | 0.0 | 0.27 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.28562 | 0.28562 | 0.28562 | 0.0 | 1.49 Other | | 0.04095 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708542 ave 708542 max 708542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708542 Ave neighs/atom = 177.136 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.932629633431, Press = 0.329372683299055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -12808.744 -12808.744 -12970.903 -12970.903 313.70829 313.70829 48672.943 48672.943 90.392089 90.392089 109000 -12803.765 -12803.765 -12966.612 -12966.612 315.03733 315.03733 48692.892 48692.892 -146.67361 -146.67361 Loop time of 28.9467 on 1 procs for 1000 steps with 4000 atoms Performance: 2.985 ns/day, 8.041 hours/ns, 34.546 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.572 | 28.572 | 28.572 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073476 | 0.073476 | 0.073476 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25993 | 0.25993 | 0.25993 | 0.0 | 0.90 Other | | 0.04122 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709060 ave 709060 max 709060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709060 Ave neighs/atom = 177.265 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.922948801334, Press = -0.117353894774241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -12803.765 -12803.765 -12966.612 -12966.612 315.03733 315.03733 48692.892 48692.892 -146.67361 -146.67361 110000 -12808.72 -12808.72 -12967.862 -12967.862 307.86975 307.86975 48659.29 48659.29 627.20743 627.20743 Loop time of 29.1236 on 1 procs for 1000 steps with 4000 atoms Performance: 2.967 ns/day, 8.090 hours/ns, 34.336 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.552 | 28.552 | 28.552 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13227 | 0.13227 | 0.13227 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39781 | 0.39781 | 0.39781 | 0.0 | 1.37 Other | | 0.04101 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708954 ave 708954 max 708954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708954 Ave neighs/atom = 177.238 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.909681310424, Press = -0.237700683681167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -12808.72 -12808.72 -12967.862 -12967.862 307.86975 307.86975 48659.29 48659.29 627.20743 627.20743 111000 -12804.818 -12804.818 -12967.012 -12967.012 313.7758 313.7758 48707.018 48707.018 -593.66596 -593.66596 Loop time of 32.7908 on 1 procs for 1000 steps with 4000 atoms Performance: 2.635 ns/day, 9.109 hours/ns, 30.496 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.226 | 32.226 | 32.226 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19285 | 0.19285 | 0.19285 | 0.0 | 0.59 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33099 | 0.33099 | 0.33099 | 0.0 | 1.01 Other | | 0.04102 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709224 ave 709224 max 709224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709224 Ave neighs/atom = 177.306 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.911438985637, Press = 0.0673909986872156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -12804.818 -12804.818 -12967.012 -12967.012 313.7758 313.7758 48707.018 48707.018 -593.66596 -593.66596 112000 -12809.427 -12809.427 -12970.707 -12970.707 312.00719 312.00719 48648.292 48648.292 677.94324 677.94324 Loop time of 31.9965 on 1 procs for 1000 steps with 4000 atoms Performance: 2.700 ns/day, 8.888 hours/ns, 31.253 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.424 | 31.424 | 31.424 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13287 | 0.13287 | 0.13287 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31936 | 0.31936 | 0.31936 | 0.0 | 1.00 Other | | 0.1197 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708854 ave 708854 max 708854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708854 Ave neighs/atom = 177.214 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.907022615602, Press = -0.24552337862238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -12809.427 -12809.427 -12970.707 -12970.707 312.00719 312.00719 48648.292 48648.292 677.94324 677.94324 113000 -12800.226 -12800.226 -12966.487 -12966.487 321.64265 321.64265 48710.4 48710.4 -601.95588 -601.95588 Loop time of 32.1639 on 1 procs for 1000 steps with 4000 atoms Performance: 2.686 ns/day, 8.934 hours/ns, 31.091 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.759 | 31.759 | 31.759 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10462 | 0.10462 | 0.10462 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25933 | 0.25933 | 0.25933 | 0.0 | 0.81 Other | | 0.04128 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709048 ave 709048 max 709048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709048 Ave neighs/atom = 177.262 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.90560153428, Press = -0.0736957817225925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -12800.226 -12800.226 -12966.487 -12966.487 321.64265 321.64265 48710.4 48710.4 -601.95588 -601.95588 114000 -12805.456 -12805.456 -12965.203 -12965.203 309.04207 309.04207 48658.015 48658.015 1036.7963 1036.7963 Loop time of 31.4326 on 1 procs for 1000 steps with 4000 atoms Performance: 2.749 ns/day, 8.731 hours/ns, 31.814 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.998 | 30.998 | 30.998 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074037 | 0.074037 | 0.074037 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3291 | 0.3291 | 0.3291 | 0.0 | 1.05 Other | | 0.03115 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708778 ave 708778 max 708778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708778 Ave neighs/atom = 177.195 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.909089877054, Press = 0.0719980374328222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -12805.456 -12805.456 -12965.203 -12965.203 309.04207 309.04207 48658.015 48658.015 1036.7963 1036.7963 115000 -12803.978 -12803.978 -12965.933 -12965.933 313.31226 313.31226 48731.429 48731.429 -1170.8155 -1170.8155 Loop time of 31.224 on 1 procs for 1000 steps with 4000 atoms Performance: 2.767 ns/day, 8.673 hours/ns, 32.027 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.671 | 30.671 | 30.671 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15097 | 0.15097 | 0.15097 | 0.0 | 0.48 Output | 0.014725 | 0.014725 | 0.014725 | 0.0 | 0.05 Modify | 0.35266 | 0.35266 | 0.35266 | 0.0 | 1.13 Other | | 0.03491 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709478 ave 709478 max 709478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709478 Ave neighs/atom = 177.369 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.913564481267, Press = -0.408210472455717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -12803.978 -12803.978 -12965.933 -12965.933 313.31226 313.31226 48731.429 48731.429 -1170.8155 -1170.8155 116000 -12804.989 -12804.989 -12963.951 -12963.951 307.52299 307.52299 48652.21 48652.21 1256.2704 1256.2704 Loop time of 31.3139 on 1 procs for 1000 steps with 4000 atoms Performance: 2.759 ns/day, 8.698 hours/ns, 31.935 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.734 | 30.734 | 30.734 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089936 | 0.089936 | 0.089936 | 0.0 | 0.29 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.46821 | 0.46821 | 0.46821 | 0.0 | 1.50 Other | | 0.02166 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708700 ave 708700 max 708700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708700 Ave neighs/atom = 177.175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.932226012354, Press = 0.406191653295273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -12804.989 -12804.989 -12963.951 -12963.951 307.52299 307.52299 48652.21 48652.21 1256.2704 1256.2704 117000 -12805.968 -12805.968 -12969.096 -12969.096 315.58315 315.58315 48740.326 48740.326 -1490.5594 -1490.5594 Loop time of 31.5282 on 1 procs for 1000 steps with 4000 atoms Performance: 2.740 ns/day, 8.758 hours/ns, 31.718 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.095 | 31.095 | 31.095 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12187 | 0.12187 | 0.12187 | 0.0 | 0.39 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.26139 | 0.26139 | 0.26139 | 0.0 | 0.83 Other | | 0.04954 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 709572 ave 709572 max 709572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709572 Ave neighs/atom = 177.393 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.935679455338, Press = -0.388766813574314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -12805.968 -12805.968 -12969.096 -12969.096 315.58315 315.58315 48740.326 48740.326 -1490.5594 -1490.5594 118000 -12800.7 -12800.7 -12963.503 -12963.503 314.95442 314.95442 48691.215 48691.215 298.95882 298.95882 Loop time of 31.5274 on 1 procs for 1000 steps with 4000 atoms Performance: 2.740 ns/day, 8.758 hours/ns, 31.718 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.978 | 30.978 | 30.978 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.104 | 0.104 | 0.104 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42385 | 0.42385 | 0.42385 | 0.0 | 1.34 Other | | 0.02134 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 708822 ave 708822 max 708822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 708822 Ave neighs/atom = 177.206 Neighbor list builds = 0 Dangerous builds = 0 if "${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 48682.0957271843 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0