# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.863645806908607*${_u_distance} variable latticeconst_converted equal 2.863645806908607*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86364580690861 Lattice spacing in x,y,z = 2.8636458 2.8636458 2.8636458 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636458 28.636458 28.636458) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_JeongParkDo_2018_PdFe__MO_924736622203_000 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23483.2338195995 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.2338195995/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.2338195995/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.2338195995/(1*1*${_u_distance}) variable V0_metal equal 23483.2338195995/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23483.2338195995*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23483.2338195995 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8515.0077 -8515.0077 -8580.4194 -8580.4194 253.15 253.15 23483.234 23483.234 2975.1667 2975.1667 1000 -8447.1047 -8447.1047 -8509.9445 -8509.9445 243.19634 243.19634 23735.876 23735.876 -2921.421 -2921.421 Loop time of 82.8569 on 1 procs for 1000 steps with 2000 atoms Performance: 1.043 ns/day, 23.016 hours/ns, 12.069 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.687 | 82.687 | 82.687 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055591 | 0.055591 | 0.055591 | 0.0 | 0.07 Output | 4.82e-05 | 4.82e-05 | 4.82e-05 | 0.0 | 0.00 Modify | 0.10332 | 0.10332 | 0.10332 | 0.0 | 0.12 Other | | 0.01075 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8447.1047 -8447.1047 -8509.9445 -8509.9445 243.19634 243.19634 23735.876 23735.876 -2921.421 -2921.421 2000 -8447.1338 -8447.1338 -8511.0683 -8511.0683 247.43334 247.43334 23655.987 23655.987 2625.7211 2625.7211 Loop time of 85.2811 on 1 procs for 1000 steps with 2000 atoms Performance: 1.013 ns/day, 23.689 hours/ns, 11.726 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.1 | 85.1 | 85.1 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045984 | 0.045984 | 0.045984 | 0.0 | 0.05 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.12426 | 0.12426 | 0.12426 | 0.0 | 0.15 Other | | 0.01081 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213750.0 ave 213750 max 213750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213750 Ave neighs/atom = 106.87500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8447.1338 -8447.1338 -8511.0683 -8511.0683 247.43334 247.43334 23655.987 23655.987 2625.7211 2625.7211 3000 -8448.3831 -8448.3831 -8514.3001 -8514.3001 255.10539 255.10539 23702.663 23702.663 -1090.7569 -1090.7569 Loop time of 87.2902 on 1 procs for 1000 steps with 2000 atoms Performance: 0.990 ns/day, 24.247 hours/ns, 11.456 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.128 | 87.128 | 87.128 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046 | 0.046 | 0.046 | 0.0 | 0.05 Output | 4.71e-05 | 4.71e-05 | 4.71e-05 | 0.0 | 0.00 Modify | 0.10508 | 0.10508 | 0.10508 | 0.0 | 0.12 Other | | 0.01107 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214828.0 ave 214828 max 214828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214828 Ave neighs/atom = 107.41400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8448.3831 -8448.3831 -8514.3001 -8514.3001 255.10539 255.10539 23702.663 23702.663 -1090.7569 -1090.7569 4000 -8445.9179 -8445.9179 -8510.6538 -8510.6538 250.53462 250.53462 23683.896 23683.896 771.80592 771.80592 Loop time of 86.7575 on 1 procs for 1000 steps with 2000 atoms Performance: 0.996 ns/day, 24.099 hours/ns, 11.526 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.601 | 86.601 | 86.601 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045974 | 0.045974 | 0.045974 | 0.0 | 0.05 Output | 4.26e-05 | 4.26e-05 | 4.26e-05 | 0.0 | 0.00 Modify | 0.099615 | 0.099615 | 0.099615 | 0.0 | 0.11 Other | | 0.01132 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214680.0 ave 214680 max 214680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214680 Ave neighs/atom = 107.34000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8445.9179 -8445.9179 -8510.6538 -8510.6538 250.53462 250.53462 23683.896 23683.896 771.80592 771.80592 5000 -8449.0329 -8449.0329 -8513.471 -8513.471 249.38185 249.38185 23686.114 23686.114 78.941603 78.941603 Loop time of 86.6631 on 1 procs for 1000 steps with 2000 atoms Performance: 0.997 ns/day, 24.073 hours/ns, 11.539 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.492 | 86.492 | 86.492 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025808 | 0.025808 | 0.025808 | 0.0 | 0.03 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.13432 | 0.13432 | 0.13432 | 0.0 | 0.15 Other | | 0.01103 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214922.0 ave 214922 max 214922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214922 Ave neighs/atom = 107.46100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.69745131737, Press = -297.280291340543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8449.0329 -8449.0329 -8513.471 -8513.471 249.38185 249.38185 23686.114 23686.114 78.941603 78.941603 6000 -8446.9742 -8446.9742 -8509.7688 -8509.7688 243.02155 243.02155 23676.153 23676.153 1482.5461 1482.5461 Loop time of 83.3749 on 1 procs for 1000 steps with 2000 atoms Performance: 1.036 ns/day, 23.160 hours/ns, 11.994 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.179 | 83.179 | 83.179 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045917 | 0.045917 | 0.045917 | 0.0 | 0.06 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.13908 | 0.13908 | 0.13908 | 0.0 | 0.17 Other | | 0.01099 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214650.0 ave 214650 max 214650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214650 Ave neighs/atom = 107.32500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.627214248471, Press = -2.25693101618468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8446.9742 -8446.9742 -8509.7688 -8509.7688 243.02155 243.02155 23676.153 23676.153 1482.5461 1482.5461 7000 -8447.2576 -8447.2576 -8513.7031 -8513.7031 257.15094 257.15094 23717.085 23717.085 -1907.1308 -1907.1308 Loop time of 85.2221 on 1 procs for 1000 steps with 2000 atoms Performance: 1.014 ns/day, 23.673 hours/ns, 11.734 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.085 | 85.085 | 85.085 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025925 | 0.025925 | 0.025925 | 0.0 | 0.03 Output | 2.57e-05 | 2.57e-05 | 2.57e-05 | 0.0 | 0.00 Modify | 0.10006 | 0.10006 | 0.10006 | 0.0 | 0.12 Other | | 0.01129 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214640.0 ave 214640 max 214640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214640 Ave neighs/atom = 107.32000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.702030697705, Press = -37.4151532752128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8447.2576 -8447.2576 -8513.7031 -8513.7031 257.15094 257.15094 23717.085 23717.085 -1907.1308 -1907.1308 8000 -8446.7617 -8446.7617 -8513.4688 -8513.4688 258.16368 258.16368 23687.424 23687.424 156.64724 156.64724 Loop time of 77.5552 on 1 procs for 1000 steps with 2000 atoms Performance: 1.114 ns/day, 21.543 hours/ns, 12.894 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.429 | 77.429 | 77.429 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026177 | 0.026177 | 0.026177 | 0.0 | 0.03 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.089248 | 0.089248 | 0.089248 | 0.0 | 0.12 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214490.0 ave 214490 max 214490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214490 Ave neighs/atom = 107.24500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.30773622069, Press = 23.3305228060968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8446.7617 -8446.7617 -8513.4688 -8513.4688 258.16368 258.16368 23687.424 23687.424 156.64724 156.64724 9000 -8445.6066 -8445.6066 -8512.5475 -8512.5475 259.06811 259.06811 23681.249 23681.249 729.13787 729.13787 Loop time of 82.3798 on 1 procs for 1000 steps with 2000 atoms Performance: 1.049 ns/day, 22.883 hours/ns, 12.139 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.212 | 82.212 | 82.212 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02605 | 0.02605 | 0.02605 | 0.0 | 0.03 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.13091 | 0.13091 | 0.13091 | 0.0 | 0.16 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215004.0 ave 215004 max 215004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215004 Ave neighs/atom = 107.50200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.076297200356, Press = -16.9012410308693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8445.6066 -8445.6066 -8512.5475 -8512.5475 259.06811 259.06811 23681.249 23681.249 729.13787 729.13787 10000 -8447.7922 -8447.7922 -8510.8849 -8510.8849 244.17532 244.17532 23711.28 23711.28 -1152.5334 -1152.5334 Loop time of 79.3477 on 1 procs for 1000 steps with 2000 atoms Performance: 1.089 ns/day, 22.041 hours/ns, 12.603 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.18 | 79.18 | 79.18 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046206 | 0.046206 | 0.046206 | 0.0 | 0.06 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.090851 | 0.090851 | 0.090851 | 0.0 | 0.11 Other | | 0.03085 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215078.0 ave 215078 max 215078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215078 Ave neighs/atom = 107.53900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.177045372969, Press = 3.88447648116412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8447.7922 -8447.7922 -8510.8849 -8510.8849 244.17532 244.17532 23711.28 23711.28 -1152.5334 -1152.5334 11000 -8450.2653 -8450.2653 -8513.8893 -8513.8893 246.23133 246.23133 23649.239 23649.239 2758.1436 2758.1436 Loop time of 81.1915 on 1 procs for 1000 steps with 2000 atoms Performance: 1.064 ns/day, 22.553 hours/ns, 12.317 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.024 | 81.024 | 81.024 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045498 | 0.045498 | 0.045498 | 0.0 | 0.06 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.11058 | 0.11058 | 0.11058 | 0.0 | 0.14 Other | | 0.01107 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214152.0 ave 214152 max 214152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214152 Ave neighs/atom = 107.07600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.158254900272, Press = -1.68829356445922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8450.2653 -8450.2653 -8513.8893 -8513.8893 246.23133 246.23133 23649.239 23649.239 2758.1436 2758.1436 12000 -8445.698 -8445.698 -8510.6911 -8510.6911 251.53024 251.53024 23723.548 23723.548 -1926.3981 -1926.3981 Loop time of 79.1051 on 1 procs for 1000 steps with 2000 atoms Performance: 1.092 ns/day, 21.974 hours/ns, 12.641 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.96 | 78.96 | 78.96 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026053 | 0.026053 | 0.026053 | 0.0 | 0.03 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.10861 | 0.10861 | 0.10861 | 0.0 | 0.14 Other | | 0.01087 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215536.0 ave 215536 max 215536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215536 Ave neighs/atom = 107.76800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.958223662341, Press = -4.35326625518515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8445.698 -8445.698 -8510.6911 -8510.6911 251.53024 251.53024 23723.548 23723.548 -1926.3981 -1926.3981 13000 -8449.4297 -8449.4297 -8514.4961 -8514.4961 251.814 251.814 23675.176 23675.176 769.28207 769.28207 Loop time of 81.1391 on 1 procs for 1000 steps with 2000 atoms Performance: 1.065 ns/day, 22.539 hours/ns, 12.325 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.964 | 80.964 | 80.964 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02576 | 0.02576 | 0.02576 | 0.0 | 0.03 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.13883 | 0.13883 | 0.13883 | 0.0 | 0.17 Other | | 0.01081 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214294.0 ave 214294 max 214294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214294 Ave neighs/atom = 107.14700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.855268687067, Press = 0.557124095545776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8449.4297 -8449.4297 -8514.4961 -8514.4961 251.814 251.814 23675.176 23675.176 769.28207 769.28207 14000 -8445.9903 -8445.9903 -8511.3026 -8511.3026 252.76529 252.76529 23699.549 23699.549 -267.60303 -267.60303 Loop time of 78.943 on 1 procs for 1000 steps with 2000 atoms Performance: 1.094 ns/day, 21.929 hours/ns, 12.667 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.778 | 78.778 | 78.778 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025753 | 0.025753 | 0.025753 | 0.0 | 0.03 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.12822 | 0.12822 | 0.12822 | 0.0 | 0.16 Other | | 0.01065 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215230.0 ave 215230 max 215230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215230 Ave neighs/atom = 107.61500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.659860903865, Press = -2.41340264108623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8445.9903 -8445.9903 -8511.3026 -8511.3026 252.76529 252.76529 23699.549 23699.549 -267.60303 -267.60303 15000 -8446.1184 -8446.1184 -8511.8969 -8511.8969 254.56957 254.56957 23692.112 23692.112 106.21236 106.21236 Loop time of 81.1766 on 1 procs for 1000 steps with 2000 atoms Performance: 1.064 ns/day, 22.549 hours/ns, 12.319 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.961 | 80.961 | 80.961 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025923 | 0.025923 | 0.025923 | 0.0 | 0.03 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.15919 | 0.15919 | 0.15919 | 0.0 | 0.20 Other | | 0.03091 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214792.0 ave 214792 max 214792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214792 Ave neighs/atom = 107.39600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.574708995677, Press = 0.391268659933598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8446.1184 -8446.1184 -8511.8969 -8511.8969 254.56957 254.56957 23692.112 23692.112 106.21236 106.21236 16000 -8449.3868 -8449.3868 -8513.6088 -8513.6088 248.54596 248.54596 23685.905 23685.905 141.84769 141.84769 Loop time of 81.7509 on 1 procs for 1000 steps with 2000 atoms Performance: 1.057 ns/day, 22.709 hours/ns, 12.232 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.606 | 81.606 | 81.606 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025683 | 0.025683 | 0.025683 | 0.0 | 0.03 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.10804 | 0.10804 | 0.10804 | 0.0 | 0.13 Other | | 0.01146 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214872.0 ave 214872 max 214872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214872 Ave neighs/atom = 107.43600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.462383183886, Press = -4.1265681974037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8449.3868 -8449.3868 -8513.6088 -8513.6088 248.54596 248.54596 23685.905 23685.905 141.84769 141.84769 17000 -8446.861 -8446.861 -8512.8381 -8512.8381 255.33818 255.33818 23701.44 23701.44 -802.8435 -802.8435 Loop time of 79.3637 on 1 procs for 1000 steps with 2000 atoms Performance: 1.089 ns/day, 22.045 hours/ns, 12.600 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.218 | 79.218 | 79.218 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026058 | 0.026058 | 0.026058 | 0.0 | 0.03 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.10913 | 0.10913 | 0.10913 | 0.0 | 0.14 Other | | 0.0108 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215036.0 ave 215036 max 215036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215036 Ave neighs/atom = 107.51800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.436119825966, Press = 4.5917371529164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8446.861 -8446.861 -8512.8381 -8512.8381 255.33818 255.33818 23701.44 23701.44 -802.8435 -802.8435 18000 -8448.7827 -8448.7827 -8514.148 -8514.148 252.97074 252.97074 23666.163 23666.163 1510.2614 1510.2614 Loop time of 82.1102 on 1 procs for 1000 steps with 2000 atoms Performance: 1.052 ns/day, 22.808 hours/ns, 12.179 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.983 | 81.983 | 81.983 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02697 | 0.02697 | 0.02697 | 0.0 | 0.03 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.089164 | 0.089164 | 0.089164 | 0.0 | 0.11 Other | | 0.01075 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214758.0 ave 214758 max 214758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214758 Ave neighs/atom = 107.37900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.367008443428, Press = -5.8470078006276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8448.7827 -8448.7827 -8514.148 -8514.148 252.97074 252.97074 23666.163 23666.163 1510.2614 1510.2614 19000 -8446.7638 -8446.7638 -8511.7781 -8511.7781 251.61229 251.61229 23719.317 23719.317 -1838.6244 -1838.6244 Loop time of 81.6872 on 1 procs for 1000 steps with 2000 atoms Performance: 1.058 ns/day, 22.691 hours/ns, 12.242 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.542 | 81.542 | 81.542 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025582 | 0.025582 | 0.025582 | 0.0 | 0.03 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.10863 | 0.10863 | 0.10863 | 0.0 | 0.13 Other | | 0.01082 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215294.0 ave 215294 max 215294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215294 Ave neighs/atom = 107.64700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.40867540141, Press = 1.15089882984591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8446.7638 -8446.7638 -8511.7781 -8511.7781 251.61229 251.61229 23719.317 23719.317 -1838.6244 -1838.6244 20000 -8449.0633 -8449.0633 -8514.63 -8514.63 253.74994 253.74994 23654.718 23654.718 2253.1676 2253.1676 Loop time of 83.6075 on 1 procs for 1000 steps with 2000 atoms Performance: 1.033 ns/day, 23.224 hours/ns, 11.961 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.442 | 83.442 | 83.442 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025858 | 0.025858 | 0.025858 | 0.0 | 0.03 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.1288 | 0.1288 | 0.1288 | 0.0 | 0.15 Other | | 0.01085 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214238.0 ave 214238 max 214238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214238 Ave neighs/atom = 107.11900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.331956158982, Press = -1.05814846054911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8449.0633 -8449.0633 -8514.63 -8514.63 253.74994 253.74994 23654.718 23654.718 2253.1676 2253.1676 21000 -8448.1382 -8448.1382 -8513.2482 -8513.2482 251.98221 251.98221 23708.677 23708.677 -1423.873 -1423.873 Loop time of 80.0637 on 1 procs for 1000 steps with 2000 atoms Performance: 1.079 ns/day, 22.240 hours/ns, 12.490 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.934 | 79.934 | 79.934 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025987 | 0.025987 | 0.025987 | 0.0 | 0.03 Output | 4.91e-05 | 4.91e-05 | 4.91e-05 | 0.0 | 0.00 Modify | 0.09227 | 0.09227 | 0.09227 | 0.0 | 0.12 Other | | 0.01086 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215256.0 ave 215256 max 215256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215256 Ave neighs/atom = 107.62800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.459172212359, Press = -2.0332130820078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8448.1382 -8448.1382 -8513.2482 -8513.2482 251.98221 251.98221 23708.677 23708.677 -1423.873 -1423.873 22000 -8443.7565 -8443.7565 -8509.1927 -8509.1927 253.24466 253.24466 23691.87 23691.87 611.47128 611.47128 Loop time of 77.7646 on 1 procs for 1000 steps with 2000 atoms Performance: 1.111 ns/day, 21.601 hours/ns, 12.859 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.619 | 77.619 | 77.619 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045815 | 0.045815 | 0.045815 | 0.0 | 0.06 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.089139 | 0.089139 | 0.089139 | 0.0 | 0.11 Other | | 0.01095 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214738.0 ave 214738 max 214738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214738 Ave neighs/atom = 107.36900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.607975819713, Press = -0.263699214431371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8443.7565 -8443.7565 -8509.1927 -8509.1927 253.24466 253.24466 23691.87 23691.87 611.47128 611.47128 23000 -8447.5902 -8447.5902 -8511.804 -8511.804 248.514 248.514 23695.516 23695.516 -183.71571 -183.71571 Loop time of 78.5096 on 1 procs for 1000 steps with 2000 atoms Performance: 1.101 ns/day, 21.808 hours/ns, 12.737 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.384 | 78.384 | 78.384 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025939 | 0.025939 | 0.025939 | 0.0 | 0.03 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.088797 | 0.088797 | 0.088797 | 0.0 | 0.11 Other | | 0.01125 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214446.0 ave 214446 max 214446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214446 Ave neighs/atom = 107.22300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.696216341954, Press = -1.10631875024983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8447.5902 -8447.5902 -8511.804 -8511.804 248.514 248.514 23695.516 23695.516 -183.71571 -183.71571 24000 -8450.3655 -8450.3655 -8514.4531 -8514.4531 248.02576 248.02576 23682.973 23682.973 185.78717 185.78717 Loop time of 82.3165 on 1 procs for 1000 steps with 2000 atoms Performance: 1.050 ns/day, 22.866 hours/ns, 12.148 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.171 | 82.171 | 82.171 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025753 | 0.025753 | 0.025753 | 0.0 | 0.03 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.10929 | 0.10929 | 0.10929 | 0.0 | 0.13 Other | | 0.01079 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214584.0 ave 214584 max 214584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214584 Ave neighs/atom = 107.29200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.744489694176, Press = 0.00304127049155942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8450.3655 -8450.3655 -8514.4531 -8514.4531 248.02576 248.02576 23682.973 23682.973 185.78717 185.78717 25000 -8446.5915 -8446.5915 -8512.9466 -8512.9466 256.8011 256.8011 23696.521 23696.521 -424.06149 -424.06149 Loop time of 87.3165 on 1 procs for 1000 steps with 2000 atoms Performance: 0.990 ns/day, 24.255 hours/ns, 11.453 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.186 | 87.186 | 87.186 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03096 | 0.03096 | 0.03096 | 0.0 | 0.04 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.089091 | 0.089091 | 0.089091 | 0.0 | 0.10 Other | | 0.01072 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215122.0 ave 215122 max 215122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215122 Ave neighs/atom = 107.56100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.692684663636, Press = -2.80751676219902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8446.5915 -8446.5915 -8512.9466 -8512.9466 256.8011 256.8011 23696.521 23696.521 -424.06149 -424.06149 26000 -8450.8737 -8450.8737 -8514.1708 -8514.1708 244.9664 244.9664 23699.188 23699.188 -905.88238 -905.88238 Loop time of 83.1392 on 1 procs for 1000 steps with 2000 atoms Performance: 1.039 ns/day, 23.094 hours/ns, 12.028 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.014 | 83.014 | 83.014 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025922 | 0.025922 | 0.025922 | 0.0 | 0.03 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.088482 | 0.088482 | 0.088482 | 0.0 | 0.11 Other | | 0.0108 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214914.0 ave 214914 max 214914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214914 Ave neighs/atom = 107.45700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.62990396501, Press = 1.81115149696421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8450.8737 -8450.8737 -8514.1708 -8514.1708 244.9664 244.9664 23699.188 23699.188 -905.88238 -905.88238 27000 -8446.4027 -8446.4027 -8511.1978 -8511.1978 250.76377 250.76377 23656.88 23656.88 2803.6251 2803.6251 Loop time of 82.8331 on 1 procs for 1000 steps with 2000 atoms Performance: 1.043 ns/day, 23.009 hours/ns, 12.072 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.684 | 82.684 | 82.684 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028787 | 0.028787 | 0.028787 | 0.0 | 0.03 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.10967 | 0.10967 | 0.10967 | 0.0 | 0.13 Other | | 0.01081 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214804.0 ave 214804 max 214804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214804 Ave neighs/atom = 107.40200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.590683339852, Press = -3.02088488365259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8446.4027 -8446.4027 -8511.1978 -8511.1978 250.76377 250.76377 23656.88 23656.88 2803.6251 2803.6251 28000 -8448.0793 -8448.0793 -8512.8045 -8512.8045 250.49354 250.49354 23711.523 23711.523 -1379.4974 -1379.4974 Loop time of 83.9575 on 1 procs for 1000 steps with 2000 atoms Performance: 1.029 ns/day, 23.322 hours/ns, 11.911 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.826 | 83.826 | 83.826 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026025 | 0.026025 | 0.026025 | 0.0 | 0.03 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.088657 | 0.088657 | 0.088657 | 0.0 | 0.11 Other | | 0.01728 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215366.0 ave 215366 max 215366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215366 Ave neighs/atom = 107.68300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.637003376637, Press = -0.0570591767474066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8448.0793 -8448.0793 -8512.8045 -8512.8045 250.49354 250.49354 23711.523 23711.523 -1379.4974 -1379.4974 29000 -8445.3112 -8445.3112 -8511.7498 -8511.7498 257.12418 257.12418 23686.466 23686.466 575.35293 575.35293 Loop time of 86.5575 on 1 procs for 1000 steps with 2000 atoms Performance: 0.998 ns/day, 24.044 hours/ns, 11.553 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.371 | 86.371 | 86.371 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025728 | 0.025728 | 0.025728 | 0.0 | 0.03 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.15003 | 0.15003 | 0.15003 | 0.0 | 0.17 Other | | 0.01089 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214660.0 ave 214660 max 214660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214660 Ave neighs/atom = 107.33000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.663144802385, Press = -0.88445827523699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8445.3112 -8445.3112 -8511.7498 -8511.7498 257.12418 257.12418 23686.466 23686.466 575.35293 575.35293 30000 -8448.1995 -8448.1995 -8513.6228 -8513.6228 253.19516 253.19516 23702.084 23702.084 -873.63435 -873.63435 Loop time of 84.3291 on 1 procs for 1000 steps with 2000 atoms Performance: 1.025 ns/day, 23.425 hours/ns, 11.858 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.163 | 84.163 | 84.163 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026142 | 0.026142 | 0.026142 | 0.0 | 0.03 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.12901 | 0.12901 | 0.12901 | 0.0 | 0.15 Other | | 0.01078 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214736.0 ave 214736 max 214736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214736 Ave neighs/atom = 107.36800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.741809017445, Press = -0.888775547098027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8448.1995 -8448.1995 -8513.6228 -8513.6228 253.19516 253.19516 23702.084 23702.084 -873.63435 -873.63435 31000 -8445.7091 -8445.7091 -8510.6223 -8510.6223 251.22065 251.22065 23683.699 23683.699 943.89879 943.89879 Loop time of 81.2246 on 1 procs for 1000 steps with 2000 atoms Performance: 1.064 ns/day, 22.562 hours/ns, 12.312 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.099 | 81.099 | 81.099 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025719 | 0.025719 | 0.025719 | 0.0 | 0.03 Output | 2.22e-05 | 2.22e-05 | 2.22e-05 | 0.0 | 0.00 Modify | 0.088822 | 0.088822 | 0.088822 | 0.0 | 0.11 Other | | 0.01087 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214782.0 ave 214782 max 214782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214782 Ave neighs/atom = 107.39100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.796591320091, Press = -0.0553382297686367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8445.7091 -8445.7091 -8510.6223 -8510.6223 251.22065 251.22065 23683.699 23683.699 943.89879 943.89879 32000 -8451.0387 -8451.0387 -8514.2599 -8514.2599 244.67235 244.67235 23688.07 23688.07 -67.703634 -67.703634 Loop time of 82.9865 on 1 procs for 1000 steps with 2000 atoms Performance: 1.041 ns/day, 23.052 hours/ns, 12.050 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.81 | 82.81 | 82.81 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04602 | 0.04602 | 0.04602 | 0.0 | 0.06 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.11985 | 0.11985 | 0.11985 | 0.0 | 0.14 Other | | 0.01094 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214954.0 ave 214954 max 214954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214954 Ave neighs/atom = 107.47700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.768285235278, Press = -2.0320372183791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8451.0387 -8451.0387 -8514.2599 -8514.2599 244.67235 244.67235 23688.07 23688.07 -67.703634 -67.703634 33000 -8447.3623 -8447.3623 -8513.1629 -8513.1629 254.65487 254.65487 23703.32 23703.32 -853.21167 -853.21167 Loop time of 80.8462 on 1 procs for 1000 steps with 2000 atoms Performance: 1.069 ns/day, 22.457 hours/ns, 12.369 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.699 | 80.699 | 80.699 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025864 | 0.025864 | 0.025864 | 0.0 | 0.03 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.089823 | 0.089823 | 0.089823 | 0.0 | 0.11 Other | | 0.03114 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214904.0 ave 214904 max 214904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214904 Ave neighs/atom = 107.45200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.746618799144, Press = 0.844310292896282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8447.3623 -8447.3623 -8513.1629 -8513.1629 254.65487 254.65487 23703.32 23703.32 -853.21167 -853.21167 34000 -8446.7324 -8446.7324 -8514.1523 -8514.1523 260.92198 260.92198 23667.891 23667.891 1531.1152 1531.1152 Loop time of 80.8831 on 1 procs for 1000 steps with 2000 atoms Performance: 1.068 ns/day, 22.468 hours/ns, 12.364 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.717 | 80.717 | 80.717 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04602 | 0.04602 | 0.04602 | 0.0 | 0.06 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.10882 | 0.10882 | 0.10882 | 0.0 | 0.13 Other | | 0.01092 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214766.0 ave 214766 max 214766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214766 Ave neighs/atom = 107.38300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.751166614235, Press = -2.02090161659812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8446.7324 -8446.7324 -8514.1523 -8514.1523 260.92198 260.92198 23667.891 23667.891 1531.1152 1531.1152 35000 -8449.5591 -8449.5591 -8514.9719 -8514.9719 253.15447 253.15447 23716.714 23716.714 -2176.0348 -2176.0348 Loop time of 84.7351 on 1 procs for 1000 steps with 2000 atoms Performance: 1.020 ns/day, 23.538 hours/ns, 11.801 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.588 | 84.588 | 84.588 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047574 | 0.047574 | 0.047574 | 0.0 | 0.06 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.089198 | 0.089198 | 0.089198 | 0.0 | 0.11 Other | | 0.01079 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215350.0 ave 215350 max 215350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215350 Ave neighs/atom = 107.67500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.752569517434, Press = -0.0553729090702767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8449.5591 -8449.5591 -8514.9719 -8514.9719 253.15447 253.15447 23716.714 23716.714 -2176.0348 -2176.0348 36000 -8446.8199 -8446.8199 -8512.6532 -8512.6532 254.78167 254.78167 23660.987 23660.987 2184.6666 2184.6666 Loop time of 80.1362 on 1 procs for 1000 steps with 2000 atoms Performance: 1.078 ns/day, 22.260 hours/ns, 12.479 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.971 | 79.971 | 79.971 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025842 | 0.025842 | 0.025842 | 0.0 | 0.03 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.12861 | 0.12861 | 0.12861 | 0.0 | 0.16 Other | | 0.01089 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214826.0 ave 214826 max 214826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214826 Ave neighs/atom = 107.41300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.739317262114, Press = -0.610065404761526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8446.8199 -8446.8199 -8512.6532 -8512.6532 254.78167 254.78167 23660.987 23660.987 2184.6666 2184.6666 37000 -8450.1398 -8450.1398 -8515.4263 -8515.4263 252.66561 252.66561 23714.465 23714.465 -2056.5809 -2056.5809 Loop time of 73.9627 on 1 procs for 1000 steps with 2000 atoms Performance: 1.168 ns/day, 20.545 hours/ns, 13.520 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.815 | 73.815 | 73.815 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025969 | 0.025969 | 0.025969 | 0.0 | 0.04 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.11053 | 0.11053 | 0.11053 | 0.0 | 0.15 Other | | 0.01091 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215068.0 ave 215068 max 215068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215068 Ave neighs/atom = 107.53400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.679710967507, Press = -1.4928845711355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8450.1398 -8450.1398 -8515.4263 -8515.4263 252.66561 252.66561 23714.465 23714.465 -2056.5809 -2056.5809 38000 -8446.3834 -8446.3834 -8511.7478 -8511.7478 252.96699 252.96699 23681.929 23681.929 931.77571 931.77571 Loop time of 76.4368 on 1 procs for 1000 steps with 2000 atoms Performance: 1.130 ns/day, 21.232 hours/ns, 13.083 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.311 | 76.311 | 76.311 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025676 | 0.025676 | 0.025676 | 0.0 | 0.03 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.089078 | 0.089078 | 0.089078 | 0.0 | 0.12 Other | | 0.01089 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214838.0 ave 214838 max 214838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214838 Ave neighs/atom = 107.41900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.653133277125, Press = 0.0293704095083957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8446.3834 -8446.3834 -8511.7478 -8511.7478 252.96699 252.96699 23681.929 23681.929 931.77571 931.77571 39000 -8448.7976 -8448.7976 -8514.1401 -8514.1401 252.88249 252.88249 23695.695 23695.695 -619.37732 -619.37732 Loop time of 75.5543 on 1 procs for 1000 steps with 2000 atoms Performance: 1.144 ns/day, 20.987 hours/ns, 13.236 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.421 | 75.421 | 75.421 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02601 | 0.02601 | 0.02601 | 0.0 | 0.03 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.095199 | 0.095199 | 0.095199 | 0.0 | 0.13 Other | | 0.01157 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215012.0 ave 215012 max 215012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215012 Ave neighs/atom = 107.50600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.618904681531, Press = -1.60374037497427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8448.7976 -8448.7976 -8514.1401 -8514.1401 252.88249 252.88249 23695.695 23695.695 -619.37732 -619.37732 40000 -8444.8334 -8444.8334 -8511.3011 -8511.3011 257.23702 257.23702 23709.949 23709.949 -849.10636 -849.10636 Loop time of 77.9759 on 1 procs for 1000 steps with 2000 atoms Performance: 1.108 ns/day, 21.660 hours/ns, 12.824 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.83 | 77.83 | 77.83 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025975 | 0.025975 | 0.025975 | 0.0 | 0.03 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.10882 | 0.10882 | 0.10882 | 0.0 | 0.14 Other | | 0.01079 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214808.0 ave 214808 max 214808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214808 Ave neighs/atom = 107.40400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.647884818271, Press = 0.451134314997027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8444.8334 -8444.8334 -8511.3011 -8511.3011 257.23702 257.23702 23709.949 23709.949 -849.10636 -849.10636 41000 -8448.2082 -8448.2082 -8513.9728 -8513.9728 254.51598 254.51598 23649.446 23649.446 2805.4801 2805.4801 Loop time of 76.4803 on 1 procs for 1000 steps with 2000 atoms Performance: 1.130 ns/day, 21.245 hours/ns, 13.075 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.335 | 76.335 | 76.335 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025755 | 0.025755 | 0.025755 | 0.0 | 0.03 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.10852 | 0.10852 | 0.10852 | 0.0 | 0.14 Other | | 0.01082 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214514.0 ave 214514 max 214514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214514 Ave neighs/atom = 107.25700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.638538850209, Press = -1.44908509115821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8448.2082 -8448.2082 -8513.9728 -8513.9728 254.51598 254.51598 23649.446 23649.446 2805.4801 2805.4801 42000 -8446.6298 -8446.6298 -8511.5738 -8511.5738 251.34002 251.34002 23748.976 23748.976 -3871.2034 -3871.2034 Loop time of 77.5297 on 1 procs for 1000 steps with 2000 atoms Performance: 1.114 ns/day, 21.536 hours/ns, 12.898 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.383 | 77.383 | 77.383 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046082 | 0.046082 | 0.046082 | 0.0 | 0.06 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.089383 | 0.089383 | 0.089383 | 0.0 | 0.12 Other | | 0.01088 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215478.0 ave 215478 max 215478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215478 Ave neighs/atom = 107.73900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.666735010434, Press = -0.432956159657226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8446.6298 -8446.6298 -8511.5738 -8511.5738 251.34002 251.34002 23748.976 23748.976 -3871.2034 -3871.2034 43000 -8446.1356 -8446.1356 -8512.0325 -8512.0325 255.02771 255.02771 23672.601 23672.601 1527.5886 1527.5886 Loop time of 76.9038 on 1 procs for 1000 steps with 2000 atoms Performance: 1.123 ns/day, 21.362 hours/ns, 13.003 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.758 | 76.758 | 76.758 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025884 | 0.025884 | 0.025884 | 0.0 | 0.03 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.10937 | 0.10937 | 0.10937 | 0.0 | 0.14 Other | | 0.01101 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 213644.0 ave 213644 max 213644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213644 Ave neighs/atom = 106.82200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.685815934047, Press = -0.139148255255149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8446.1356 -8446.1356 -8512.0325 -8512.0325 255.02771 255.02771 23672.601 23672.601 1527.5886 1527.5886 44000 -8446.7709 -8446.7709 -8513.4731 -8513.4731 258.14431 258.14431 23705.677 23705.677 -1119.7907 -1119.7907 Loop time of 76.2579 on 1 procs for 1000 steps with 2000 atoms Performance: 1.133 ns/day, 21.183 hours/ns, 13.113 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.081 | 76.081 | 76.081 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026577 | 0.026577 | 0.026577 | 0.0 | 0.03 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.13893 | 0.13893 | 0.13893 | 0.0 | 0.18 Other | | 0.01091 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215058.0 ave 215058 max 215058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215058 Ave neighs/atom = 107.52900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.654355029127, Press = -0.957683241277621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8446.7709 -8446.7709 -8513.4731 -8513.4731 258.14431 258.14431 23705.677 23705.677 -1119.7907 -1119.7907 45000 -8448.772 -8448.772 -8513.1077 -8513.1077 248.98606 248.98606 23674.145 23674.145 1115.2518 1115.2518 Loop time of 76.9294 on 1 procs for 1000 steps with 2000 atoms Performance: 1.123 ns/day, 21.369 hours/ns, 12.999 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.781 | 76.781 | 76.781 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026064 | 0.026064 | 0.026064 | 0.0 | 0.03 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.11032 | 0.11032 | 0.11032 | 0.0 | 0.14 Other | | 0.01217 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214600.0 ave 214600 max 214600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214600 Ave neighs/atom = 107.30000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.683902243364, Press = 0.50614228068101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8448.772 -8448.772 -8513.1077 -8513.1077 248.98606 248.98606 23674.145 23674.145 1115.2518 1115.2518 46000 -8445.4614 -8445.4614 -8511.6431 -8511.6431 256.13004 256.13004 23702.373 23702.373 -523.15173 -523.15173 Loop time of 76.9689 on 1 procs for 1000 steps with 2000 atoms Performance: 1.123 ns/day, 21.380 hours/ns, 12.992 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.84 | 76.84 | 76.84 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025832 | 0.025832 | 0.025832 | 0.0 | 0.03 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.092232 | 0.092232 | 0.092232 | 0.0 | 0.12 Other | | 0.01085 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215190.0 ave 215190 max 215190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215190 Ave neighs/atom = 107.59500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.739443536553, Press = -1.87316764706878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8445.4614 -8445.4614 -8511.6431 -8511.6431 256.13004 256.13004 23702.373 23702.373 -523.15173 -523.15173 47000 -8448.514 -8448.514 -8513.2753 -8513.2753 250.63291 250.63291 23703.084 23703.084 -995.2462 -995.2462 Loop time of 76.9863 on 1 procs for 1000 steps with 2000 atoms Performance: 1.122 ns/day, 21.385 hours/ns, 12.989 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.86 | 76.86 | 76.86 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025975 | 0.025975 | 0.025975 | 0.0 | 0.03 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.089093 | 0.089093 | 0.089093 | 0.0 | 0.12 Other | | 0.0109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214438.0 ave 214438 max 214438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214438 Ave neighs/atom = 107.21900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.799574981328, Press = 1.45155726036782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8448.514 -8448.514 -8513.2753 -8513.2753 250.63291 250.63291 23703.084 23703.084 -995.2462 -995.2462 48000 -8444.3787 -8444.3787 -8511.2439 -8511.2439 258.77531 258.77531 23646.838 23646.838 3527.7584 3527.7584 Loop time of 72.491 on 1 procs for 1000 steps with 2000 atoms Performance: 1.192 ns/day, 20.136 hours/ns, 13.795 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.364 | 72.364 | 72.364 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025993 | 0.025993 | 0.025993 | 0.0 | 0.04 Output | 4.86e-05 | 4.86e-05 | 4.86e-05 | 0.0 | 0.00 Modify | 0.090416 | 0.090416 | 0.090416 | 0.0 | 0.12 Other | | 0.01092 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214602.0 ave 214602 max 214602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214602 Ave neighs/atom = 107.30100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.8170137766, Press = -1.7557328855581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8444.3787 -8444.3787 -8511.2439 -8511.2439 258.77531 258.77531 23646.838 23646.838 3527.7584 3527.7584 49000 -8448.4394 -8448.4394 -8512.601 -8512.601 248.31181 248.31181 23710.349 23710.349 -1292.6934 -1292.6934 Loop time of 72.4638 on 1 procs for 1000 steps with 2000 atoms Performance: 1.192 ns/day, 20.129 hours/ns, 13.800 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.337 | 72.337 | 72.337 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025885 | 0.025885 | 0.025885 | 0.0 | 0.04 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.090045 | 0.090045 | 0.090045 | 0.0 | 0.12 Other | | 0.01089 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215170.0 ave 215170 max 215170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215170 Ave neighs/atom = 107.58500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.86805133042, Press = -0.0995548231990225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8448.4394 -8448.4394 -8512.601 -8512.601 248.31181 248.31181 23710.349 23710.349 -1292.6934 -1292.6934 50000 -8446.245 -8446.245 -8511.2241 -8511.2241 251.47583 251.47583 23673.603 23673.603 1452.9955 1452.9955 Loop time of 70.1044 on 1 procs for 1000 steps with 2000 atoms Performance: 1.232 ns/day, 19.473 hours/ns, 14.264 timesteps/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.978 | 69.978 | 69.978 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026027 | 0.026027 | 0.026027 | 0.0 | 0.04 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.089384 | 0.089384 | 0.089384 | 0.0 | 0.13 Other | | 0.01111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214640.0 ave 214640 max 214640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214640 Ave neighs/atom = 107.32000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.890402728628, Press = 0.0212595699984263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8446.245 -8446.245 -8511.2241 -8511.2241 251.47583 251.47583 23673.603 23673.603 1452.9955 1452.9955 51000 -8450.0724 -8450.0724 -8513.7319 -8513.7319 246.36895 246.36895 23704.909 23704.909 -1222.6825 -1222.6825 Loop time of 70.9837 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.718 hours/ns, 14.088 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.858 | 70.858 | 70.858 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025898 | 0.025898 | 0.025898 | 0.0 | 0.04 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.089206 | 0.089206 | 0.089206 | 0.0 | 0.13 Other | | 0.01098 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214724.0 ave 214724 max 214724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214724 Ave neighs/atom = 107.36200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.82465884589, Press = -0.978171619738351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8450.0724 -8450.0724 -8513.7319 -8513.7319 246.36895 246.36895 23704.909 23704.909 -1222.6825 -1222.6825 52000 -8445.2023 -8445.2023 -8511.0664 -8511.0664 254.90075 254.90075 23676.961 23676.961 1252.2111 1252.2111 Loop time of 70.7758 on 1 procs for 1000 steps with 2000 atoms Performance: 1.221 ns/day, 19.660 hours/ns, 14.129 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.651 | 70.651 | 70.651 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02574 | 0.02574 | 0.02574 | 0.0 | 0.04 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.088487 | 0.088487 | 0.088487 | 0.0 | 0.13 Other | | 0.01077 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214474.0 ave 214474 max 214474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214474 Ave neighs/atom = 107.23700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.811913953261, Press = 1.42453586709062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8445.2023 -8445.2023 -8511.0664 -8511.0664 254.90075 254.90075 23676.961 23676.961 1252.2111 1252.2111 53000 -8447.6966 -8447.6966 -8512.1343 -8512.1343 249.3806 249.3806 23682.177 23682.177 772.7244 772.7244 Loop time of 70.6166 on 1 procs for 1000 steps with 2000 atoms Performance: 1.224 ns/day, 19.616 hours/ns, 14.161 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.491 | 70.491 | 70.491 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025675 | 0.025675 | 0.025675 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.089077 | 0.089077 | 0.089077 | 0.0 | 0.13 Other | | 0.01086 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214670.0 ave 214670 max 214670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214670 Ave neighs/atom = 107.33500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.837734806062, Press = -1.92354556608788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8447.6966 -8447.6966 -8512.1343 -8512.1343 249.3806 249.3806 23682.177 23682.177 772.7244 772.7244 54000 -8449.0076 -8449.0076 -8514.5705 -8514.5705 253.73506 253.73506 23702.671 23702.671 -1147.2788 -1147.2788 Loop time of 71.1846 on 1 procs for 1000 steps with 2000 atoms Performance: 1.214 ns/day, 19.774 hours/ns, 14.048 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.055 | 71.055 | 71.055 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0256 | 0.0256 | 0.0256 | 0.0 | 0.04 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.092814 | 0.092814 | 0.092814 | 0.0 | 0.13 Other | | 0.01087 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214940.0 ave 214940 max 214940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214940 Ave neighs/atom = 107.47000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.802778626529, Press = 0.495986280036783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8449.0076 -8449.0076 -8514.5705 -8514.5705 253.73506 253.73506 23702.671 23702.671 -1147.2788 -1147.2788 55000 -8447.2886 -8447.2886 -8511.9887 -8511.9887 250.39577 250.39577 23668.71 23668.71 1644.63 1644.63 Loop time of 71.3953 on 1 procs for 1000 steps with 2000 atoms Performance: 1.210 ns/day, 19.832 hours/ns, 14.007 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.267 | 71.267 | 71.267 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02593 | 0.02593 | 0.02593 | 0.0 | 0.04 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.090963 | 0.090963 | 0.090963 | 0.0 | 0.13 Other | | 0.01173 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215016.0 ave 215016 max 215016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215016 Ave neighs/atom = 107.50800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.814405859005, Press = -0.276335557841864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8447.2886 -8447.2886 -8511.9887 -8511.9887 250.39577 250.39577 23668.71 23668.71 1644.63 1644.63 56000 -8447.8708 -8447.8708 -8513.5415 -8513.5415 254.15233 254.15233 23717.333 23717.333 -2079.6719 -2079.6719 Loop time of 70.8818 on 1 procs for 1000 steps with 2000 atoms Performance: 1.219 ns/day, 19.689 hours/ns, 14.108 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.754 | 70.754 | 70.754 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026038 | 0.026038 | 0.026038 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.091195 | 0.091195 | 0.091195 | 0.0 | 0.13 Other | | 0.01089 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214912.0 ave 214912 max 214912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214912 Ave neighs/atom = 107.45600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.809089692787, Press = -0.760468820917377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8447.8708 -8447.8708 -8513.5415 -8513.5415 254.15233 254.15233 23717.333 23717.333 -2079.6719 -2079.6719 57000 -8444.4946 -8444.4946 -8509.8897 -8509.8897 253.08593 253.08593 23677.838 23677.838 1301.2694 1301.2694 Loop time of 71.6564 on 1 procs for 1000 steps with 2000 atoms Performance: 1.206 ns/day, 19.905 hours/ns, 13.955 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.501 | 71.501 | 71.501 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055936 | 0.055936 | 0.055936 | 0.0 | 0.08 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.088931 | 0.088931 | 0.088931 | 0.0 | 0.12 Other | | 0.01092 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214448.0 ave 214448 max 214448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214448 Ave neighs/atom = 107.22400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.837086042125, Press = 0.915366560574265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8444.4946 -8444.4946 -8509.8897 -8509.8897 253.08593 253.08593 23677.838 23677.838 1301.2694 1301.2694 58000 -8447.7269 -8447.7269 -8511.6995 -8511.6995 247.58024 247.58024 23684.468 23684.468 515.83314 515.83314 Loop time of 70.6074 on 1 procs for 1000 steps with 2000 atoms Performance: 1.224 ns/day, 19.613 hours/ns, 14.163 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.482 | 70.482 | 70.482 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025792 | 0.025792 | 0.025792 | 0.0 | 0.04 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.089172 | 0.089172 | 0.089172 | 0.0 | 0.13 Other | | 0.01088 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214450.0 ave 214450 max 214450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214450 Ave neighs/atom = 107.22500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.861837957193, Press = -1.26174968037067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8447.7269 -8447.7269 -8511.6995 -8511.6995 247.58024 247.58024 23684.468 23684.468 515.83314 515.83314 59000 -8449.8444 -8449.8444 -8514.7211 -8514.7211 251.07943 251.07943 23693.833 23693.833 -633.31067 -633.31067 Loop time of 69.4178 on 1 procs for 1000 steps with 2000 atoms Performance: 1.245 ns/day, 19.283 hours/ns, 14.406 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.293 | 69.293 | 69.293 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025506 | 0.025506 | 0.025506 | 0.0 | 0.04 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.088758 | 0.088758 | 0.088758 | 0.0 | 0.13 Other | | 0.01079 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214710.0 ave 214710 max 214710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214710 Ave neighs/atom = 107.35500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.878991078023, Press = 0.259403491037217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8449.8444 -8449.8444 -8514.7211 -8514.7211 251.07943 251.07943 23693.833 23693.833 -633.31067 -633.31067 60000 -8446.265 -8446.265 -8512.3267 -8512.3267 255.66578 255.66578 23686.934 23686.934 329.97799 329.97799 Loop time of 71.0736 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.743 hours/ns, 14.070 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.908 | 70.908 | 70.908 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025809 | 0.025809 | 0.025809 | 0.0 | 0.04 Output | 7.81e-05 | 7.81e-05 | 7.81e-05 | 0.0 | 0.00 Modify | 0.12863 | 0.12863 | 0.12863 | 0.0 | 0.18 Other | | 0.01085 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214884.0 ave 214884 max 214884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214884 Ave neighs/atom = 107.44200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.849598611399, Press = -0.350994926037456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8446.265 -8446.265 -8512.3267 -8512.3267 255.66578 255.66578 23686.934 23686.934 329.97799 329.97799 61000 -8449.7829 -8449.7829 -8514.9504 -8514.9504 252.2049 252.2049 23699.851 23699.851 -1051.3512 -1051.3512 Loop time of 66.9381 on 1 procs for 1000 steps with 2000 atoms Performance: 1.291 ns/day, 18.594 hours/ns, 14.939 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.814 | 66.814 | 66.814 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025732 | 0.025732 | 0.025732 | 0.0 | 0.04 Output | 5.09e-05 | 5.09e-05 | 5.09e-05 | 0.0 | 0.00 Modify | 0.088003 | 0.088003 | 0.088003 | 0.0 | 0.13 Other | | 0.01071 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214758.0 ave 214758 max 214758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214758 Ave neighs/atom = 107.37900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.831831756692, Press = -0.0478742167131159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8449.7829 -8449.7829 -8514.9504 -8514.9504 252.2049 252.2049 23699.851 23699.851 -1051.3512 -1051.3512 62000 -8446.2023 -8446.2023 -8511.1613 -8511.1613 251.3981 251.3981 23654.748 23654.748 2794.2173 2794.2173 Loop time of 67.2353 on 1 procs for 1000 steps with 2000 atoms Performance: 1.285 ns/day, 18.676 hours/ns, 14.873 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.111 | 67.111 | 67.111 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025474 | 0.025474 | 0.025474 | 0.0 | 0.04 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.088375 | 0.088375 | 0.088375 | 0.0 | 0.13 Other | | 0.01065 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214836.0 ave 214836 max 214836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214836 Ave neighs/atom = 107.41800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.822736510854, Press = -0.47520231124512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8446.2023 -8446.2023 -8511.1613 -8511.1613 251.3981 251.3981 23654.748 23654.748 2794.2173 2794.2173 63000 -8449.187 -8449.187 -8511.8298 -8511.8298 242.43405 242.43405 23731.2 23731.2 -2887.7712 -2887.7712 Loop time of 67.6132 on 1 procs for 1000 steps with 2000 atoms Performance: 1.278 ns/day, 18.781 hours/ns, 14.790 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.489 | 67.489 | 67.489 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025293 | 0.025293 | 0.025293 | 0.0 | 0.04 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.087996 | 0.087996 | 0.087996 | 0.0 | 0.13 Other | | 0.01073 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215050.0 ave 215050 max 215050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215050 Ave neighs/atom = 107.52500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.790380217149, Press = -0.37779165124564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8449.187 -8449.187 -8511.8298 -8511.8298 242.43405 242.43405 23731.2 23731.2 -2887.7712 -2887.7712 64000 -8447.4469 -8447.4469 -8513.1441 -8513.1441 254.25513 254.25513 23662.599 23662.599 1979.0066 1979.0066 Loop time of 67.792 on 1 procs for 1000 steps with 2000 atoms Performance: 1.274 ns/day, 18.831 hours/ns, 14.751 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.666 | 67.666 | 67.666 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025673 | 0.025673 | 0.025673 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.08917 | 0.08917 | 0.08917 | 0.0 | 0.13 Other | | 0.01087 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214218.0 ave 214218 max 214218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214218 Ave neighs/atom = 107.10900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.782911102906, Press = 0.352966987719447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8447.4469 -8447.4469 -8513.1441 -8513.1441 254.25513 254.25513 23662.599 23662.599 1979.0066 1979.0066 65000 -8445.5855 -8445.5855 -8511.5949 -8511.5949 255.46297 255.46297 23708.3 23708.3 -981.42997 -981.42997 Loop time of 67.6727 on 1 procs for 1000 steps with 2000 atoms Performance: 1.277 ns/day, 18.798 hours/ns, 14.777 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.546 | 67.546 | 67.546 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026537 | 0.026537 | 0.026537 | 0.0 | 0.04 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.088749 | 0.088749 | 0.088749 | 0.0 | 0.13 Other | | 0.01136 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215176.0 ave 215176 max 215176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215176 Ave neighs/atom = 107.58800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.756885993432, Press = -0.748408151772503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8445.5855 -8445.5855 -8511.5949 -8511.5949 255.46297 255.46297 23708.3 23708.3 -981.42997 -981.42997 66000 -8447.8109 -8447.8109 -8513.3765 -8513.3765 253.74555 253.74555 23691.307 23691.307 -16.624108 -16.624108 Loop time of 67.6875 on 1 procs for 1000 steps with 2000 atoms Performance: 1.276 ns/day, 18.802 hours/ns, 14.774 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.561 | 67.561 | 67.561 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025644 | 0.025644 | 0.025644 | 0.0 | 0.04 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.090013 | 0.090013 | 0.090013 | 0.0 | 0.13 Other | | 0.01095 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214510.0 ave 214510 max 214510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214510 Ave neighs/atom = 107.25500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.790803987356, Press = 0.233142820185826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8447.8109 -8447.8109 -8513.3765 -8513.3765 253.74555 253.74555 23691.307 23691.307 -16.624108 -16.624108 67000 -8443.7028 -8443.7028 -8511.2239 -8511.2239 261.31385 261.31385 23697.03 23697.03 32.114313 32.114313 Loop time of 68.0946 on 1 procs for 1000 steps with 2000 atoms Performance: 1.269 ns/day, 18.915 hours/ns, 14.685 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.97 | 67.97 | 67.97 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02538 | 0.02538 | 0.02538 | 0.0 | 0.04 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.08875 | 0.08875 | 0.08875 | 0.0 | 0.13 Other | | 0.01081 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215078.0 ave 215078 max 215078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215078 Ave neighs/atom = 107.53900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.825427956868, Press = -0.539478970205084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8443.7028 -8443.7028 -8511.2239 -8511.2239 261.31385 261.31385 23697.03 23697.03 32.114313 32.114313 68000 -8446.9746 -8446.9746 -8513.593 -8513.593 257.81982 257.81982 23698.515 23698.515 -680.18701 -680.18701 Loop time of 67.9566 on 1 procs for 1000 steps with 2000 atoms Performance: 1.271 ns/day, 18.877 hours/ns, 14.715 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.831 | 67.831 | 67.831 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025781 | 0.025781 | 0.025781 | 0.0 | 0.04 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.089118 | 0.089118 | 0.089118 | 0.0 | 0.13 Other | | 0.01094 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214596.0 ave 214596 max 214596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214596 Ave neighs/atom = 107.29800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.839252395691, Press = -0.139329641063283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8446.9746 -8446.9746 -8513.593 -8513.593 257.81982 257.81982 23698.515 23698.515 -680.18701 -680.18701 69000 -8445.7872 -8445.7872 -8512.5985 -8512.5985 258.56669 258.56669 23689.298 23689.298 179.01214 179.01214 Loop time of 67.7154 on 1 procs for 1000 steps with 2000 atoms Performance: 1.276 ns/day, 18.810 hours/ns, 14.768 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.59 | 67.59 | 67.59 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025769 | 0.025769 | 0.025769 | 0.0 | 0.04 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.089027 | 0.089027 | 0.089027 | 0.0 | 0.13 Other | | 0.01091 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214676.0 ave 214676 max 214676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214676 Ave neighs/atom = 107.33800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.811446753878, Press = -0.39931676789885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8445.7872 -8445.7872 -8512.5985 -8512.5985 258.56669 258.56669 23689.298 23689.298 179.01214 179.01214 70000 -8448.5264 -8448.5264 -8513.8715 -8513.8715 252.89234 252.89234 23696.417 23696.417 -653.14799 -653.14799 Loop time of 67.4342 on 1 procs for 1000 steps with 2000 atoms Performance: 1.281 ns/day, 18.732 hours/ns, 14.829 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.309 | 67.309 | 67.309 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025719 | 0.025719 | 0.025719 | 0.0 | 0.04 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.08859 | 0.08859 | 0.08859 | 0.0 | 0.13 Other | | 0.0108 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214624.0 ave 214624 max 214624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214624 Ave neighs/atom = 107.31200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.798848109565, Press = -0.295387066786674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8448.5264 -8448.5264 -8513.8715 -8513.8715 252.89234 252.89234 23696.417 23696.417 -653.14799 -653.14799 71000 -8448.704 -8448.704 -8514.1693 -8514.1693 253.35731 253.35731 23668.629 23668.629 1263.7204 1263.7204 Loop time of 67.7366 on 1 procs for 1000 steps with 2000 atoms Performance: 1.276 ns/day, 18.816 hours/ns, 14.763 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.611 | 67.611 | 67.611 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025687 | 0.025687 | 0.025687 | 0.0 | 0.04 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.088616 | 0.088616 | 0.088616 | 0.0 | 0.13 Other | | 0.01081 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214728.0 ave 214728 max 214728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214728 Ave neighs/atom = 107.36400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.805974191695, Press = -0.346796052893033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8448.704 -8448.704 -8514.1693 -8514.1693 253.35731 253.35731 23668.629 23668.629 1263.7204 1263.7204 72000 -8448.1377 -8448.1377 -8514.3964 -8514.3964 256.4278 256.4278 23721.73 23721.73 -2475.2421 -2475.2421 Loop time of 67.7507 on 1 procs for 1000 steps with 2000 atoms Performance: 1.275 ns/day, 18.820 hours/ns, 14.760 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.625 | 67.625 | 67.625 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025674 | 0.025674 | 0.025674 | 0.0 | 0.04 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.088805 | 0.088805 | 0.088805 | 0.0 | 0.13 Other | | 0.01081 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215042.0 ave 215042 max 215042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215042 Ave neighs/atom = 107.52100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.776159683513, Press = -0.42286458832045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8448.1377 -8448.1377 -8514.3964 -8514.3964 256.4278 256.4278 23721.73 23721.73 -2475.2421 -2475.2421 73000 -8446.4846 -8446.4846 -8511.1466 -8511.1466 250.24843 250.24843 23655.126 23655.126 2748.1242 2748.1242 Loop time of 67.94 on 1 procs for 1000 steps with 2000 atoms Performance: 1.272 ns/day, 18.872 hours/ns, 14.719 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.816 | 67.816 | 67.816 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025431 | 0.025431 | 0.025431 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.088199 | 0.088199 | 0.088199 | 0.0 | 0.13 Other | | 0.01066 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214364.0 ave 214364 max 214364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214364 Ave neighs/atom = 107.18200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.790191014844, Press = 0.147617817250961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8446.4846 -8446.4846 -8511.1466 -8511.1466 250.24843 250.24843 23655.126 23655.126 2748.1242 2748.1242 74000 -8448.134 -8448.134 -8512.5751 -8512.5751 249.39379 249.39379 23716.832 23716.832 -1857.3903 -1857.3903 Loop time of 67.6242 on 1 procs for 1000 steps with 2000 atoms Performance: 1.278 ns/day, 18.784 hours/ns, 14.788 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.499 | 67.499 | 67.499 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025432 | 0.025432 | 0.025432 | 0.0 | 0.04 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.088829 | 0.088829 | 0.088829 | 0.0 | 0.13 Other | | 0.01066 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215006.0 ave 215006 max 215006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215006 Ave neighs/atom = 107.50300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.794173508571, Press = -1.00658733940577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8448.134 -8448.134 -8512.5751 -8512.5751 249.39379 249.39379 23716.832 23716.832 -1857.3903 -1857.3903 75000 -8450.2432 -8450.2432 -8512.4921 -8512.4921 240.9098 240.9098 23680.791 23680.791 699.11884 699.11884 Loop time of 68.0257 on 1 procs for 1000 steps with 2000 atoms Performance: 1.270 ns/day, 18.896 hours/ns, 14.700 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.9 | 67.9 | 67.9 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025533 | 0.025533 | 0.025533 | 0.0 | 0.04 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.089054 | 0.089054 | 0.089054 | 0.0 | 0.13 Other | | 0.01074 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214476.0 ave 214476 max 214476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214476 Ave neighs/atom = 107.23800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.789522616749, Press = 0.335564879778486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8450.2432 -8450.2432 -8512.4921 -8512.4921 240.9098 240.9098 23680.791 23680.791 699.11884 699.11884 76000 -8446.9091 -8446.9091 -8511.6586 -8511.6586 250.58721 250.58721 23688.249 23688.249 253.29482 253.29482 Loop time of 67.5629 on 1 procs for 1000 steps with 2000 atoms Performance: 1.279 ns/day, 18.767 hours/ns, 14.801 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.439 | 67.439 | 67.439 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025264 | 0.025264 | 0.025264 | 0.0 | 0.04 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.087733 | 0.087733 | 0.087733 | 0.0 | 0.13 Other | | 0.01111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215136.0 ave 215136 max 215136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215136 Ave neighs/atom = 107.56800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.766235060059, Press = -0.561171403409268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8446.9091 -8446.9091 -8511.6586 -8511.6586 250.58721 250.58721 23688.249 23688.249 253.29482 253.29482 77000 -8450.3241 -8450.3241 -8514.6368 -8514.6368 248.89682 248.89682 23697.672 23697.672 -838.52139 -838.52139 Loop time of 67.9353 on 1 procs for 1000 steps with 2000 atoms Performance: 1.272 ns/day, 18.871 hours/ns, 14.720 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.81 | 67.81 | 67.81 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025505 | 0.025505 | 0.025505 | 0.0 | 0.04 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.088649 | 0.088649 | 0.088649 | 0.0 | 0.13 Other | | 0.01073 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214562.0 ave 214562 max 214562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214562 Ave neighs/atom = 107.28100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.749880469144, Press = -0.0710704174445591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8450.3241 -8450.3241 -8514.6368 -8514.6368 248.89682 248.89682 23697.672 23697.672 -838.52139 -838.52139 78000 -8447.1041 -8447.1041 -8512.9484 -8512.9484 254.82429 254.82429 23675.865 23675.865 945.94518 945.94518 Loop time of 67.0793 on 1 procs for 1000 steps with 2000 atoms Performance: 1.288 ns/day, 18.633 hours/ns, 14.908 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.956 | 66.956 | 66.956 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02535 | 0.02535 | 0.02535 | 0.0 | 0.04 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.0875 | 0.0875 | 0.0875 | 0.0 | 0.13 Other | | 0.01048 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215092.0 ave 215092 max 215092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215092 Ave neighs/atom = 107.54600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.742973326713, Press = -0.261487711120199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8447.1041 -8447.1041 -8512.9484 -8512.9484 254.82429 254.82429 23675.865 23675.865 945.94518 945.94518 79000 -8446.6876 -8446.6876 -8511.5727 -8511.5727 251.11235 251.11235 23711.738 23711.738 -1363.4262 -1363.4262 Loop time of 67.7957 on 1 procs for 1000 steps with 2000 atoms Performance: 1.274 ns/day, 18.832 hours/ns, 14.750 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.67 | 67.67 | 67.67 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025797 | 0.025797 | 0.025797 | 0.0 | 0.04 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.088802 | 0.088802 | 0.088802 | 0.0 | 0.13 Other | | 0.01077 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214980.0 ave 214980 max 214980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214980 Ave neighs/atom = 107.49000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.739274879693, Press = -0.608667632130619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8446.6876 -8446.6876 -8511.5727 -8511.5727 251.11235 251.11235 23711.738 23711.738 -1363.4262 -1363.4262 80000 -8447.7174 -8447.7174 -8513.6113 -8513.6113 255.01629 255.01629 23672.639 23672.639 1093.0964 1093.0964 Loop time of 67.3376 on 1 procs for 1000 steps with 2000 atoms Performance: 1.283 ns/day, 18.705 hours/ns, 14.851 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.212 | 67.212 | 67.212 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0255 | 0.0255 | 0.0255 | 0.0 | 0.04 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.088918 | 0.088918 | 0.088918 | 0.0 | 0.13 Other | | 0.01076 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214394.0 ave 214394 max 214394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214394 Ave neighs/atom = 107.19700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.753175684745, Press = 0.494842631620399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8447.7174 -8447.7174 -8513.6113 -8513.6113 255.01629 255.01629 23672.639 23672.639 1093.0964 1093.0964 81000 -8448.6527 -8448.6527 -8512.8178 -8512.8178 248.32531 248.32531 23692.188 23692.188 -287.33855 -287.33855 Loop time of 68.2683 on 1 procs for 1000 steps with 2000 atoms Performance: 1.266 ns/day, 18.963 hours/ns, 14.648 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.144 | 68.144 | 68.144 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025471 | 0.025471 | 0.025471 | 0.0 | 0.04 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.08846 | 0.08846 | 0.08846 | 0.0 | 0.13 Other | | 0.01073 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215192.0 ave 215192 max 215192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215192 Ave neighs/atom = 107.59600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.765528047193, Press = -1.07849790005748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8448.6527 -8448.6527 -8512.8178 -8512.8178 248.32531 248.32531 23692.188 23692.188 -287.33855 -287.33855 82000 -8449.0756 -8449.0756 -8513.3225 -8513.3225 248.64195 248.64195 23697.448 23697.448 -735.64462 -735.64462 Loop time of 67.9477 on 1 procs for 1000 steps with 2000 atoms Performance: 1.272 ns/day, 18.874 hours/ns, 14.717 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.823 | 67.823 | 67.823 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025502 | 0.025502 | 0.025502 | 0.0 | 0.04 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.088102 | 0.088102 | 0.088102 | 0.0 | 0.13 Other | | 0.0108 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214744.0 ave 214744 max 214744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214744 Ave neighs/atom = 107.37200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.788005848596, Press = 0.474406711008344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8449.0756 -8449.0756 -8513.3225 -8513.3225 248.64195 248.64195 23697.448 23697.448 -735.64462 -735.64462 83000 -8446.9982 -8446.9982 -8514.2579 -8514.2579 260.3019 260.3019 23680.748 23680.748 533.08821 533.08821 Loop time of 67.4729 on 1 procs for 1000 steps with 2000 atoms Performance: 1.281 ns/day, 18.742 hours/ns, 14.821 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.349 | 67.349 | 67.349 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025505 | 0.025505 | 0.025505 | 0.0 | 0.04 Output | 6.28e-05 | 6.28e-05 | 6.28e-05 | 0.0 | 0.00 Modify | 0.087938 | 0.087938 | 0.087938 | 0.0 | 0.13 Other | | 0.01074 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214700.0 ave 214700 max 214700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214700 Ave neighs/atom = 107.35000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.762330988153, Press = -0.721714863268008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8446.9982 -8446.9982 -8514.2579 -8514.2579 260.3019 260.3019 23680.748 23680.748 533.08821 533.08821 84000 -8449.9465 -8449.9465 -8512.6395 -8512.6395 242.62826 242.62826 23700.447 23700.447 -715.60684 -715.60684 Loop time of 68.4586 on 1 procs for 1000 steps with 2000 atoms Performance: 1.262 ns/day, 19.016 hours/ns, 14.607 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.332 | 68.332 | 68.332 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025675 | 0.025675 | 0.025675 | 0.0 | 0.04 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.090474 | 0.090474 | 0.090474 | 0.0 | 0.13 Other | | 0.0108 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215328.0 ave 215328 max 215328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215328 Ave neighs/atom = 107.66400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.758678763162, Press = 0.0478487102489454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8449.9465 -8449.9465 -8512.6395 -8512.6395 242.62826 242.62826 23700.447 23700.447 -715.60684 -715.60684 85000 -8441.9595 -8441.9595 -8509.9916 -8509.9916 263.29121 263.29121 23685.662 23685.662 961.03863 961.03863 Loop time of 67.1386 on 1 procs for 1000 steps with 2000 atoms Performance: 1.287 ns/day, 18.650 hours/ns, 14.895 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.015 | 67.015 | 67.015 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025269 | 0.025269 | 0.025269 | 0.0 | 0.04 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.087698 | 0.087698 | 0.087698 | 0.0 | 0.13 Other | | 0.01078 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214626.0 ave 214626 max 214626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214626 Ave neighs/atom = 107.31300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.780851622888, Press = -0.520270099082263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8441.9595 -8441.9595 -8509.9916 -8509.9916 263.29121 263.29121 23685.662 23685.662 961.03863 961.03863 86000 -8447.9658 -8447.9658 -8513.167 -8513.167 252.33567 252.33567 23702.114 23702.114 -913.71082 -913.71082 Loop time of 67.3214 on 1 procs for 1000 steps with 2000 atoms Performance: 1.283 ns/day, 18.700 hours/ns, 14.854 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.195 | 67.195 | 67.195 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025279 | 0.025279 | 0.025279 | 0.0 | 0.04 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.089138 | 0.089138 | 0.089138 | 0.0 | 0.13 Other | | 0.01151 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214558.0 ave 214558 max 214558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214558 Ave neighs/atom = 107.27900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.807605948036, Press = -0.286658875152781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8447.9658 -8447.9658 -8513.167 -8513.167 252.33567 252.33567 23702.114 23702.114 -913.71082 -913.71082 87000 -8443.8252 -8443.8252 -8510.289 -8510.289 257.22159 257.22159 23684.653 23684.653 992.635 992.635 Loop time of 67.39 on 1 procs for 1000 steps with 2000 atoms Performance: 1.282 ns/day, 18.719 hours/ns, 14.839 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.266 | 67.266 | 67.266 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025356 | 0.025356 | 0.025356 | 0.0 | 0.04 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.088132 | 0.088132 | 0.088132 | 0.0 | 0.13 Other | | 0.01073 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214612.0 ave 214612 max 214612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214612 Ave neighs/atom = 107.30600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.837470401595, Press = -0.025574729585077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8443.8252 -8443.8252 -8510.289 -8510.289 257.22159 257.22159 23684.653 23684.653 992.635 992.635 88000 -8447.5725 -8447.5725 -8513.3302 -8513.3302 254.48895 254.48895 23703.868 23703.868 -1001.2639 -1001.2639 Loop time of 66.384 on 1 procs for 1000 steps with 2000 atoms Performance: 1.302 ns/day, 18.440 hours/ns, 15.064 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.261 | 66.261 | 66.261 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025063 | 0.025063 | 0.025063 | 0.0 | 0.04 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.087435 | 0.087435 | 0.087435 | 0.0 | 0.13 Other | | 0.01065 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214692.0 ave 214692 max 214692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214692 Ave neighs/atom = 107.34600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.852634754581, Press = -1.22825296958565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8447.5725 -8447.5725 -8513.3302 -8513.3302 254.48895 254.48895 23703.868 23703.868 -1001.2639 -1001.2639 89000 -8446.0935 -8446.0935 -8512.0405 -8512.0405 255.22177 255.22177 23697.653 23697.653 -231.86674 -231.86674 Loop time of 64.7035 on 1 procs for 1000 steps with 2000 atoms Performance: 1.335 ns/day, 17.973 hours/ns, 15.455 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.581 | 64.581 | 64.581 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02442 | 0.02442 | 0.02442 | 0.0 | 0.04 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.087519 | 0.087519 | 0.087519 | 0.0 | 0.14 Other | | 0.01024 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214858.0 ave 214858 max 214858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214858 Ave neighs/atom = 107.42900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.880315530998, Press = 0.886875986238635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8446.0935 -8446.0935 -8512.0405 -8512.0405 255.22177 255.22177 23697.653 23697.653 -231.86674 -231.86674 90000 -8448.0506 -8448.0506 -8512.6728 -8512.6728 250.09435 250.09435 23677.237 23677.237 925.95873 925.95873 Loop time of 64.8274 on 1 procs for 1000 steps with 2000 atoms Performance: 1.333 ns/day, 18.008 hours/ns, 15.426 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.706 | 64.706 | 64.706 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024698 | 0.024698 | 0.024698 | 0.0 | 0.04 Output | 2.61e-05 | 2.61e-05 | 2.61e-05 | 0.0 | 0.00 Modify | 0.085828 | 0.085828 | 0.085828 | 0.0 | 0.13 Other | | 0.01038 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214844.0 ave 214844 max 214844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214844 Ave neighs/atom = 107.42200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.889586303713, Press = -0.540507046920173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8448.0506 -8448.0506 -8512.6728 -8512.6728 250.09435 250.09435 23677.237 23677.237 925.95873 925.95873 91000 -8444.7374 -8444.7374 -8510.9471 -8510.9471 256.23832 256.23832 23705.072 23705.072 -736.07564 -736.07564 Loop time of 63.9941 on 1 procs for 1000 steps with 2000 atoms Performance: 1.350 ns/day, 17.776 hours/ns, 15.626 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.873 | 63.873 | 63.873 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024652 | 0.024652 | 0.024652 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.085691 | 0.085691 | 0.085691 | 0.0 | 0.13 Other | | 0.01033 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215042.0 ave 215042 max 215042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215042 Ave neighs/atom = 107.52100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.927814598816, Press = -0.157669851135699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8444.7374 -8444.7374 -8510.9471 -8510.9471 256.23832 256.23832 23705.072 23705.072 -736.07564 -736.07564 92000 -8447.6988 -8447.6988 -8512.3833 -8512.3833 250.33595 250.33595 23679.196 23679.196 752.38605 752.38605 Loop time of 65.3378 on 1 procs for 1000 steps with 2000 atoms Performance: 1.322 ns/day, 18.149 hours/ns, 15.305 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.216 | 65.216 | 65.216 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024932 | 0.024932 | 0.024932 | 0.0 | 0.04 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.086444 | 0.086444 | 0.086444 | 0.0 | 0.13 Other | | 0.01042 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214524.0 ave 214524 max 214524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214524 Ave neighs/atom = 107.26200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.919642390843, Press = -0.366000197400573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8447.6988 -8447.6988 -8512.3833 -8512.3833 250.33595 250.33595 23679.196 23679.196 752.38605 752.38605 93000 -8445.8617 -8445.8617 -8512.0032 -8512.0032 255.9744 255.9744 23709.133 23709.133 -1109.1192 -1109.1192 Loop time of 65.4246 on 1 procs for 1000 steps with 2000 atoms Performance: 1.321 ns/day, 18.174 hours/ns, 15.285 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.303 | 65.303 | 65.303 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024916 | 0.024916 | 0.024916 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.08611 | 0.08611 | 0.08611 | 0.0 | 0.13 Other | | 0.01046 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215008.0 ave 215008 max 215008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215008 Ave neighs/atom = 107.50400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.905430667231, Press = -0.0241636350245256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8445.8617 -8445.8617 -8512.0032 -8512.0032 255.9744 255.9744 23709.133 23709.133 -1109.1192 -1109.1192 94000 -8450.2259 -8450.2259 -8514.9071 -8514.9071 250.32279 250.32279 23666.41 23666.41 1264.1936 1264.1936 Loop time of 64.7749 on 1 procs for 1000 steps with 2000 atoms Performance: 1.334 ns/day, 17.993 hours/ns, 15.438 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.655 | 64.655 | 64.655 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02462 | 0.02462 | 0.02462 | 0.0 | 0.04 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.085205 | 0.085205 | 0.085205 | 0.0 | 0.13 Other | | 0.01026 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214760.0 ave 214760 max 214760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214760 Ave neighs/atom = 107.38000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.884771057811, Press = -0.334070590945709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8450.2259 -8450.2259 -8514.9071 -8514.9071 250.32279 250.32279 23666.41 23666.41 1264.1936 1264.1936 95000 -8447.2038 -8447.2038 -8513.768 -8513.768 257.61016 257.61016 23709.073 23709.073 -1505.4914 -1505.4914 Loop time of 66.0171 on 1 procs for 1000 steps with 2000 atoms Performance: 1.309 ns/day, 18.338 hours/ns, 15.148 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.895 | 65.895 | 65.895 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025004 | 0.025004 | 0.025004 | 0.0 | 0.04 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.086293 | 0.086293 | 0.086293 | 0.0 | 0.13 Other | | 0.01035 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215380.0 ave 215380 max 215380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215380 Ave neighs/atom = 107.69000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.875139502166, Press = -0.397531396812943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8447.2038 -8447.2038 -8513.768 -8513.768 257.61016 257.61016 23709.073 23709.073 -1505.4914 -1505.4914 96000 -8445.7549 -8445.7549 -8513.7526 -8513.7526 263.15802 263.15802 23676.067 23676.067 967.06495 967.06495 Loop time of 65.3683 on 1 procs for 1000 steps with 2000 atoms Performance: 1.322 ns/day, 18.158 hours/ns, 15.298 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.246 | 65.246 | 65.246 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025602 | 0.025602 | 0.025602 | 0.0 | 0.04 Output | 4.14e-05 | 4.14e-05 | 4.14e-05 | 0.0 | 0.00 Modify | 0.086158 | 0.086158 | 0.086158 | 0.0 | 0.13 Other | | 0.01045 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214650.0 ave 214650 max 214650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214650 Ave neighs/atom = 107.32500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.861595179122, Press = -0.0138949304454305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8445.7549 -8445.7549 -8513.7526 -8513.7526 263.15802 263.15802 23676.067 23676.067 967.06495 967.06495 97000 -8448.4044 -8448.4044 -8512.2857 -8512.2857 247.22739 247.22739 23706.274 23706.274 -1107.7774 -1107.7774 Loop time of 64.9148 on 1 procs for 1000 steps with 2000 atoms Performance: 1.331 ns/day, 18.032 hours/ns, 15.405 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.794 | 64.794 | 64.794 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024753 | 0.024753 | 0.024753 | 0.0 | 0.04 Output | 2.22e-05 | 2.22e-05 | 2.22e-05 | 0.0 | 0.00 Modify | 0.085408 | 0.085408 | 0.085408 | 0.0 | 0.13 Other | | 0.01036 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215122.0 ave 215122 max 215122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215122 Ave neighs/atom = 107.56100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.867941195353, Press = -0.894969944896457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8448.4044 -8448.4044 -8512.2857 -8512.2857 247.22739 247.22739 23706.274 23706.274 -1107.7774 -1107.7774 98000 -8446.2106 -8446.2106 -8511.9952 -8511.9952 254.59337 254.59337 23690.454 23690.454 178.75256 178.75256 Loop time of 65.0468 on 1 procs for 1000 steps with 2000 atoms Performance: 1.328 ns/day, 18.069 hours/ns, 15.374 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.926 | 64.926 | 64.926 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02465 | 0.02465 | 0.02465 | 0.0 | 0.04 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.08596 | 0.08596 | 0.08596 | 0.0 | 0.13 Other | | 0.01034 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214572.0 ave 214572 max 214572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214572 Ave neighs/atom = 107.28600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.892960088366, Press = 0.475959966797937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8446.2106 -8446.2106 -8511.9952 -8511.9952 254.59337 254.59337 23690.454 23690.454 178.75256 178.75256 99000 -8447.6817 -8447.6817 -8511.9245 -8511.9245 248.62626 248.62626 23669.044 23669.044 1688.4204 1688.4204 Loop time of 65.2091 on 1 procs for 1000 steps with 2000 atoms Performance: 1.325 ns/day, 18.114 hours/ns, 15.335 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.088 | 65.088 | 65.088 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024762 | 0.024762 | 0.024762 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.086143 | 0.086143 | 0.086143 | 0.0 | 0.13 Other | | 0.01031 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214912.0 ave 214912 max 214912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214912 Ave neighs/atom = 107.45600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.908126599908, Press = -0.661332501079086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8447.6817 -8447.6817 -8511.9245 -8511.9245 248.62626 248.62626 23669.044 23669.044 1688.4204 1688.4204 100000 -8446.9672 -8446.9672 -8512.5767 -8512.5767 253.91551 253.91551 23717.28 23717.28 -1842.9302 -1842.9302 Loop time of 64.799 on 1 procs for 1000 steps with 2000 atoms Performance: 1.333 ns/day, 18.000 hours/ns, 15.432 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.678 | 64.678 | 64.678 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02465 | 0.02465 | 0.02465 | 0.0 | 0.04 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.085766 | 0.085766 | 0.085766 | 0.0 | 0.13 Other | | 0.01046 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215156.0 ave 215156 max 215156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215156 Ave neighs/atom = 107.57800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.921752783272, Press = -0.150104217326545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8446.9672 -8446.9672 -8512.5767 -8512.5767 253.91551 253.91551 23717.28 23717.28 -1842.9302 -1842.9302 101000 -8450.4979 -8450.4979 -8514.3848 -8514.3848 247.24887 247.24887 23661.513 23661.513 1844.3076 1844.3076 Loop time of 64.3934 on 1 procs for 1000 steps with 2000 atoms Performance: 1.342 ns/day, 17.887 hours/ns, 15.530 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.274 | 64.274 | 64.274 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024456 | 0.024456 | 0.024456 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.085117 | 0.085117 | 0.085117 | 0.0 | 0.13 Other | | 0.01021 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214554.0 ave 214554 max 214554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214554 Ave neighs/atom = 107.27700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.897144724323, Press = -0.0604624912251251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8450.4979 -8450.4979 -8514.3848 -8514.3848 247.24887 247.24887 23661.513 23661.513 1844.3076 1844.3076 102000 -8448.5029 -8448.5029 -8513.1443 -8513.1443 250.16904 250.16904 23714.687 23714.687 -1881.4298 -1881.4298 Loop time of 65.7085 on 1 procs for 1000 steps with 2000 atoms Performance: 1.315 ns/day, 18.252 hours/ns, 15.219 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.586 | 65.586 | 65.586 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025022 | 0.025022 | 0.025022 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.086556 | 0.086556 | 0.086556 | 0.0 | 0.13 Other | | 0.01048 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215452.0 ave 215452 max 215452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215452 Ave neighs/atom = 107.72600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.903696053494, Press = -0.584875672562786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8448.5029 -8448.5029 -8513.1443 -8513.1443 250.16904 250.16904 23714.687 23714.687 -1881.4298 -1881.4298 103000 -8443.7675 -8443.7675 -8511.2262 -8511.2262 261.07215 261.07215 23657.437 23657.437 2751.8819 2751.8819 Loop time of 64.6559 on 1 procs for 1000 steps with 2000 atoms Performance: 1.336 ns/day, 17.960 hours/ns, 15.466 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.535 | 64.535 | 64.535 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024678 | 0.024678 | 0.024678 | 0.0 | 0.04 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.085563 | 0.085563 | 0.085563 | 0.0 | 0.13 Other | | 0.01037 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214486.0 ave 214486 max 214486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214486 Ave neighs/atom = 107.24300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.918898594273, Press = 0.76638914903809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8443.7675 -8443.7675 -8511.2262 -8511.2262 261.07215 261.07215 23657.437 23657.437 2751.8819 2751.8819 104000 -8446.627 -8446.627 -8513.7951 -8513.7951 259.94747 259.94747 23704.271 23704.271 -1101.1256 -1101.1256 Loop time of 65.8577 on 1 procs for 1000 steps with 2000 atoms Performance: 1.312 ns/day, 18.294 hours/ns, 15.184 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.736 | 65.736 | 65.736 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025058 | 0.025058 | 0.025058 | 0.0 | 0.04 Output | 2.11e-05 | 2.11e-05 | 2.11e-05 | 0.0 | 0.00 Modify | 0.086553 | 0.086553 | 0.086553 | 0.0 | 0.13 Other | | 0.01053 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215242.0 ave 215242 max 215242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215242 Ave neighs/atom = 107.62100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.92671842683, Press = -0.960292726291132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8446.627 -8446.627 -8513.7951 -8513.7951 259.94747 259.94747 23704.271 23704.271 -1101.1256 -1101.1256 105000 -8448.2124 -8448.2124 -8512.8696 -8512.8696 250.22977 250.22977 23693.409 23693.409 -247.23289 -247.23289 Loop time of 65.0491 on 1 procs for 1000 steps with 2000 atoms Performance: 1.328 ns/day, 18.069 hours/ns, 15.373 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.928 | 64.928 | 64.928 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024524 | 0.024524 | 0.024524 | 0.0 | 0.04 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.085694 | 0.085694 | 0.085694 | 0.0 | 0.13 Other | | 0.01034 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214512.0 ave 214512 max 214512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214512 Ave neighs/atom = 107.25600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.931437207276, Press = 0.163277129366944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8448.2124 -8448.2124 -8512.8696 -8512.8696 250.22977 250.22977 23693.409 23693.409 -247.23289 -247.23289 106000 -8447.3913 -8447.3913 -8511.4547 -8511.4547 247.93199 247.93199 23677.692 23677.692 1043.2713 1043.2713 Loop time of 66.0177 on 1 procs for 1000 steps with 2000 atoms Performance: 1.309 ns/day, 18.338 hours/ns, 15.147 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.895 | 65.895 | 65.895 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024988 | 0.024988 | 0.024988 | 0.0 | 0.04 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.086876 | 0.086876 | 0.086876 | 0.0 | 0.13 Other | | 0.01049 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214794.0 ave 214794 max 214794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214794 Ave neighs/atom = 107.39700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.930337748099, Press = -0.354381861138966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8447.3913 -8447.3913 -8511.4547 -8511.4547 247.93199 247.93199 23677.692 23677.692 1043.2713 1043.2713 107000 -8446.4705 -8446.4705 -8513.8382 -8513.8382 260.7198 260.7198 23706.688 23706.688 -1196.178 -1196.178 Loop time of 65.255 on 1 procs for 1000 steps with 2000 atoms Performance: 1.324 ns/day, 18.126 hours/ns, 15.324 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.134 | 65.134 | 65.134 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024817 | 0.024817 | 0.024817 | 0.0 | 0.04 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.085543 | 0.085543 | 0.085543 | 0.0 | 0.13 Other | | 0.01048 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214796.0 ave 214796 max 214796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214796 Ave neighs/atom = 107.39800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.934177874786, Press = -0.0295208575913465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8446.4705 -8446.4705 -8513.8382 -8513.8382 260.7198 260.7198 23706.688 23706.688 -1196.178 -1196.178 108000 -8448.0856 -8448.0856 -8513.0357 -8513.0357 251.36336 251.36336 23649.087 23649.087 2954.074 2954.074 Loop time of 64.6894 on 1 procs for 1000 steps with 2000 atoms Performance: 1.336 ns/day, 17.969 hours/ns, 15.458 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.569 | 64.569 | 64.569 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024796 | 0.024796 | 0.024796 | 0.0 | 0.04 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.085379 | 0.085379 | 0.085379 | 0.0 | 0.13 Other | | 0.01033 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214544.0 ave 214544 max 214544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214544 Ave neighs/atom = 107.27200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.924426279002, Press = -0.54153868442917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8448.0856 -8448.0856 -8513.0357 -8513.0357 251.36336 251.36336 23649.087 23649.087 2954.074 2954.074 109000 -8449.6022 -8449.6022 -8514.2549 -8514.2549 250.2127 250.2127 23738.845 23738.845 -3736.8463 -3736.8463 Loop time of 65.2575 on 1 procs for 1000 steps with 2000 atoms Performance: 1.324 ns/day, 18.127 hours/ns, 15.324 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.136 | 65.136 | 65.136 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024759 | 0.024759 | 0.024759 | 0.0 | 0.04 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.085826 | 0.085826 | 0.085826 | 0.0 | 0.13 Other | | 0.01052 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215518.0 ave 215518 max 215518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215518 Ave neighs/atom = 107.75900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.9214138541, Press = -0.0906098004084848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8449.6022 -8449.6022 -8514.2549 -8514.2549 250.2127 250.2127 23738.845 23738.845 -3736.8463 -3736.8463 110000 -8446.7626 -8446.7626 -8511.6876 -8511.6876 251.26656 251.26656 23657.379 23657.379 2641.8199 2641.8199 Loop time of 64.5647 on 1 procs for 1000 steps with 2000 atoms Performance: 1.338 ns/day, 17.935 hours/ns, 15.488 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.444 | 64.444 | 64.444 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024634 | 0.024634 | 0.024634 | 0.0 | 0.04 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.085531 | 0.085531 | 0.085531 | 0.0 | 0.13 Other | | 0.01029 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214372.0 ave 214372 max 214372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214372 Ave neighs/atom = 107.18600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.90478398587, Press = 0.0675200622214038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8446.7626 -8446.7626 -8511.6876 -8511.6876 251.26656 251.26656 23657.379 23657.379 2641.8199 2641.8199 111000 -8450.5775 -8450.5775 -8514.0716 -8514.0716 245.72891 245.72891 23704.313 23704.313 -1315.932 -1315.932 Loop time of 65.0584 on 1 procs for 1000 steps with 2000 atoms Performance: 1.328 ns/day, 18.072 hours/ns, 15.371 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.937 | 64.937 | 64.937 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024825 | 0.024825 | 0.024825 | 0.0 | 0.04 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.085887 | 0.085887 | 0.085887 | 0.0 | 0.13 Other | | 0.01041 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215240.0 ave 215240 max 215240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215240 Ave neighs/atom = 107.62000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.89067849637, Press = -0.521533967540774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8450.5775 -8450.5775 -8514.0716 -8514.0716 245.72891 245.72891 23704.313 23704.313 -1315.932 -1315.932 112000 -8447.9461 -8447.9461 -8514.4121 -8514.4121 257.23021 257.23021 23679.636 23679.636 546.73873 546.73873 Loop time of 64.9046 on 1 procs for 1000 steps with 2000 atoms Performance: 1.331 ns/day, 18.029 hours/ns, 15.407 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.784 | 64.784 | 64.784 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024597 | 0.024597 | 0.024597 | 0.0 | 0.04 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.085744 | 0.085744 | 0.085744 | 0.0 | 0.13 Other | | 0.01031 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214658.0 ave 214658 max 214658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214658 Ave neighs/atom = 107.32900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.891405127331, Press = 0.377303808178154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8447.9461 -8447.9461 -8514.4121 -8514.4121 257.23021 257.23021 23679.636 23679.636 546.73873 546.73873 113000 -8445.2513 -8445.2513 -8511.3816 -8511.3816 255.93089 255.93089 23691.24 23691.24 246.8617 246.8617 Loop time of 64.8195 on 1 procs for 1000 steps with 2000 atoms Performance: 1.333 ns/day, 18.005 hours/ns, 15.427 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.699 | 64.699 | 64.699 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024845 | 0.024845 | 0.024845 | 0.0 | 0.04 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.085539 | 0.085539 | 0.085539 | 0.0 | 0.13 Other | | 0.01042 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215134.0 ave 215134 max 215134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215134 Ave neighs/atom = 107.56700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.898152182742, Press = -0.647280142278848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8445.2513 -8445.2513 -8511.3816 -8511.3816 255.93089 255.93089 23691.24 23691.24 246.8617 246.8617 114000 -8449.191 -8449.191 -8513.1216 -8513.1216 247.41819 247.41819 23703.261 23703.261 -1038.1207 -1038.1207 Loop time of 65.0708 on 1 procs for 1000 steps with 2000 atoms Performance: 1.328 ns/day, 18.075 hours/ns, 15.368 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.95 | 64.95 | 64.95 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024927 | 0.024927 | 0.024927 | 0.0 | 0.04 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.085831 | 0.085831 | 0.085831 | 0.0 | 0.13 Other | | 0.01033 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214770.0 ave 214770 max 214770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214770 Ave neighs/atom = 107.38500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.902731780183, Press = 0.152575942620609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8449.191 -8449.191 -8513.1216 -8513.1216 247.41819 247.41819 23703.261 23703.261 -1038.1207 -1038.1207 115000 -8444.0974 -8444.0974 -8511.459 -8511.459 260.69631 260.69631 23681.821 23681.821 1013.4006 1013.4006 Loop time of 65.7136 on 1 procs for 1000 steps with 2000 atoms Performance: 1.315 ns/day, 18.254 hours/ns, 15.218 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.593 | 65.593 | 65.593 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024719 | 0.024719 | 0.024719 | 0.0 | 0.04 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.08604 | 0.08604 | 0.08604 | 0.0 | 0.13 Other | | 0.01031 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214660.0 ave 214660 max 214660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214660 Ave neighs/atom = 107.33000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.918532653611, Press = -0.303127239585583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8444.0974 -8444.0974 -8511.459 -8511.459 260.69631 260.69631 23681.821 23681.821 1013.4006 1013.4006 116000 -8446.4995 -8446.4995 -8511.6769 -8511.6769 252.24321 252.24321 23716.764 23716.764 -1658.0088 -1658.0088 Loop time of 64.8505 on 1 procs for 1000 steps with 2000 atoms Performance: 1.332 ns/day, 18.014 hours/ns, 15.420 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.729 | 64.729 | 64.729 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024922 | 0.024922 | 0.024922 | 0.0 | 0.04 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.085816 | 0.085816 | 0.085816 | 0.0 | 0.13 Other | | 0.0103 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214898.0 ave 214898 max 214898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214898 Ave neighs/atom = 107.44900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.921012823531, Press = -0.185862540400579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8446.4995 -8446.4995 -8511.6769 -8511.6769 252.24321 252.24321 23716.764 23716.764 -1658.0088 -1658.0088 117000 -8450.3251 -8450.3251 -8514.3647 -8514.3647 247.83966 247.83966 23669.927 23669.927 1077.41 1077.41 Loop time of 64.7743 on 1 procs for 1000 steps with 2000 atoms Performance: 1.334 ns/day, 17.993 hours/ns, 15.438 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.653 | 64.653 | 64.653 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024652 | 0.024652 | 0.024652 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.085849 | 0.085849 | 0.085849 | 0.0 | 0.13 Other | | 0.01037 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214490.0 ave 214490 max 214490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214490 Ave neighs/atom = 107.24500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.916504556595, Press = 0.126193570555123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8450.3251 -8450.3251 -8514.3647 -8514.3647 247.83966 247.83966 23669.927 23669.927 1077.41 1077.41 118000 -8445.9045 -8445.9045 -8511.0776 -8511.0776 252.22673 252.22673 23702.765 23702.765 -619.26889 -619.26889 Loop time of 64.9502 on 1 procs for 1000 steps with 2000 atoms Performance: 1.330 ns/day, 18.042 hours/ns, 15.396 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.829 | 64.829 | 64.829 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02469 | 0.02469 | 0.02469 | 0.0 | 0.04 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.085835 | 0.085835 | 0.085835 | 0.0 | 0.13 Other | | 0.01035 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215216.0 ave 215216 max 215216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215216 Ave neighs/atom = 107.60800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.903258065913, Press = -0.304349359667727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8445.9045 -8445.9045 -8511.0776 -8511.0776 252.22673 252.22673 23702.765 23702.765 -619.26889 -619.26889 119000 -8444.7308 -8444.7308 -8511.4801 -8511.4801 258.32677 258.32677 23694.25 23694.25 -7.2396224 -7.2396224 Loop time of 65.1515 on 1 procs for 1000 steps with 2000 atoms Performance: 1.326 ns/day, 18.098 hours/ns, 15.349 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.03 | 65.03 | 65.03 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024784 | 0.024784 | 0.024784 | 0.0 | 0.04 Output | 2.59e-05 | 2.59e-05 | 2.59e-05 | 0.0 | 0.00 Modify | 0.085851 | 0.085851 | 0.085851 | 0.0 | 0.13 Other | | 0.01037 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214516.0 ave 214516 max 214516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214516 Ave neighs/atom = 107.25800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.904246506111, Press = 0.0441175273728247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8444.7308 -8444.7308 -8511.4801 -8511.4801 258.32677 258.32677 23694.25 23694.25 -7.2396224 -7.2396224 120000 -8448.1361 -8448.1361 -8513.6971 -8513.6971 253.72787 253.72787 23681.448 23681.448 486.68402 486.68402 Loop time of 65.1127 on 1 procs for 1000 steps with 2000 atoms Performance: 1.327 ns/day, 18.087 hours/ns, 15.358 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.992 | 64.992 | 64.992 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024786 | 0.024786 | 0.024786 | 0.0 | 0.04 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.085862 | 0.085862 | 0.085862 | 0.0 | 0.13 Other | | 0.01031 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214398.0 ave 214398 max 214398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214398 Ave neighs/atom = 107.19900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.921336696652, Press = -0.445059764267745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8448.1361 -8448.1361 -8513.6971 -8513.6971 253.72787 253.72787 23681.448 23681.448 486.68402 486.68402 121000 -8444.735 -8444.735 -8511.0604 -8511.0604 256.68623 256.68623 23705.931 23705.931 -748.64691 -748.64691 Loop time of 65.1526 on 1 procs for 1000 steps with 2000 atoms Performance: 1.326 ns/day, 18.098 hours/ns, 15.349 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.031 | 65.031 | 65.031 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024942 | 0.024942 | 0.024942 | 0.0 | 0.04 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.086043 | 0.086043 | 0.086043 | 0.0 | 0.13 Other | | 0.01041 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215114.0 ave 215114 max 215114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215114 Ave neighs/atom = 107.55700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.942362969564, Press = -0.158588833738214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8444.735 -8444.735 -8511.0604 -8511.0604 256.68623 256.68623 23705.931 23705.931 -748.64691 -748.64691 122000 -8446.399 -8446.399 -8511.6351 -8511.6351 252.47032 252.47032 23683.823 23683.823 704.66254 704.66254 Loop time of 65.3884 on 1 procs for 1000 steps with 2000 atoms Performance: 1.321 ns/day, 18.163 hours/ns, 15.293 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.267 | 65.267 | 65.267 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024929 | 0.024929 | 0.024929 | 0.0 | 0.04 Output | 6.87e-05 | 6.87e-05 | 6.87e-05 | 0.0 | 0.00 Modify | 0.08571 | 0.08571 | 0.08571 | 0.0 | 0.13 Other | | 0.01035 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214450.0 ave 214450 max 214450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214450 Ave neighs/atom = 107.22500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.943799119745, Press = -0.19536056515834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8446.399 -8446.399 -8511.6351 -8511.6351 252.47032 252.47032 23683.823 23683.823 704.66254 704.66254 123000 -8448.0055 -8448.0055 -8515.1075 -8515.1075 259.69169 259.69169 23704.158 23704.158 -1341.4418 -1341.4418 Loop time of 65.0142 on 1 procs for 1000 steps with 2000 atoms Performance: 1.329 ns/day, 18.059 hours/ns, 15.381 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.893 | 64.893 | 64.893 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024711 | 0.024711 | 0.024711 | 0.0 | 0.04 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.085703 | 0.085703 | 0.085703 | 0.0 | 0.13 Other | | 0.01028 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214880.0 ave 214880 max 214880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214880 Ave neighs/atom = 107.44000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.961076164188, Press = -0.304991345940814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8448.0055 -8448.0055 -8515.1075 -8515.1075 259.69169 259.69169 23704.158 23704.158 -1341.4418 -1341.4418 124000 -8444.8652 -8444.8652 -8510.8845 -8510.8845 255.50146 255.50146 23677.244 23677.244 1287.1808 1287.1808 Loop time of 65.9653 on 1 procs for 1000 steps with 2000 atoms Performance: 1.310 ns/day, 18.324 hours/ns, 15.159 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.844 | 65.844 | 65.844 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024857 | 0.024857 | 0.024857 | 0.0 | 0.04 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.086362 | 0.086362 | 0.086362 | 0.0 | 0.13 Other | | 0.01044 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 214712.0 ave 214712 max 214712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214712 Ave neighs/atom = 107.35600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 23690.8466491803 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0