# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.079999998211861*${_u_distance} variable latticeconst_converted equal 4.079999998211861*1 lattice fcc ${latticeconst_converted} lattice fcc 4.07999999821186 Lattice spacing in x,y,z = 4.0800000 4.0800000 4.0800000 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.800000 40.800000 40.800000) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 107.8682*${_u_mass} variable mass_converted equal 107.8682*1 kim_interactions Ag #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_000 pair_coeff * * Ag #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 107.8682 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 67917.3119107017 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67917.3119107017/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67917.3119107017/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 67917.3119107017/(1*1*${_u_distance}) variable V0_metal equal 67917.3119107017/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 67917.3119107017*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 67917.3119107017 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.2 ghost atom cutoff = 8.2 binsize = 4.1, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11238.129 -11238.129 -11400 -11400 313.15 313.15 67917.312 67917.312 2545.7024 2545.7024 1000 -11108.074 -11108.074 -11267.903 -11267.903 309.19993 309.19993 68595.432 68595.432 -655.95298 -655.95298 Loop time of 119.721 on 1 procs for 1000 steps with 4000 atoms Performance: 0.722 ns/day, 33.256 hours/ns, 8.353 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.36 | 119.36 | 119.36 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092477 | 0.092477 | 0.092477 | 0.0 | 0.08 Output | 5.47e-05 | 5.47e-05 | 5.47e-05 | 0.0 | 0.00 Modify | 0.24777 | 0.24777 | 0.24777 | 0.0 | 0.21 Other | | 0.02247 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 560000.0 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11108.074 -11108.074 -11267.903 -11267.903 309.19993 309.19993 68595.432 68595.432 -655.95298 -655.95298 2000 -11097.466 -11097.466 -11264.823 -11264.823 323.76388 323.76388 68572.266 68572.266 -107.42809 -107.42809 Loop time of 120.995 on 1 procs for 1000 steps with 4000 atoms Performance: 0.714 ns/day, 33.610 hours/ns, 8.265 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.69 | 120.69 | 120.69 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084869 | 0.084869 | 0.084869 | 0.0 | 0.07 Output | 4.11e-05 | 4.11e-05 | 4.11e-05 | 0.0 | 0.00 Modify | 0.1765 | 0.1765 | 0.1765 | 0.0 | 0.15 Other | | 0.03919 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7078.00 ave 7078 max 7078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548774.0 ave 548774 max 548774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548774 Ave neighs/atom = 137.19350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11097.466 -11097.466 -11264.823 -11264.823 323.76388 323.76388 68572.266 68572.266 -107.42809 -107.42809 3000 -11098.742 -11098.742 -11264.41 -11264.41 320.49682 320.49682 68504.714 68504.714 760.62801 760.62801 Loop time of 114.852 on 1 procs for 1000 steps with 4000 atoms Performance: 0.752 ns/day, 31.903 hours/ns, 8.707 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.54 | 114.54 | 114.54 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046492 | 0.046492 | 0.046492 | 0.0 | 0.04 Output | 4.78e-05 | 4.78e-05 | 4.78e-05 | 0.0 | 0.00 Modify | 0.24849 | 0.24849 | 0.24849 | 0.0 | 0.22 Other | | 0.01922 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7068.00 ave 7068 max 7068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548864.0 ave 548864 max 548864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548864 Ave neighs/atom = 137.21600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11098.742 -11098.742 -11264.41 -11264.41 320.49682 320.49682 68504.714 68504.714 760.62801 760.62801 4000 -11106.58 -11106.58 -11264.941 -11264.941 306.36066 306.36066 68538.156 68538.156 87.886285 87.886285 Loop time of 115.345 on 1 procs for 1000 steps with 4000 atoms Performance: 0.749 ns/day, 32.040 hours/ns, 8.670 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.01 | 115.01 | 115.01 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06687 | 0.06687 | 0.06687 | 0.0 | 0.06 Output | 0.0001106 | 0.0001106 | 0.0001106 | 0.0 | 0.00 Modify | 0.22615 | 0.22615 | 0.22615 | 0.0 | 0.20 Other | | 0.03717 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7136.00 ave 7136 max 7136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549188.0 ave 549188 max 549188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549188 Ave neighs/atom = 137.29700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11106.58 -11106.58 -11264.941 -11264.941 306.36066 306.36066 68538.156 68538.156 87.886285 87.886285 5000 -11105.051 -11105.051 -11265.086 -11265.086 309.59903 309.59903 68534.293 68534.293 36.338903 36.338903 Loop time of 112.179 on 1 procs for 1000 steps with 4000 atoms Performance: 0.770 ns/day, 31.161 hours/ns, 8.914 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.9 | 111.9 | 111.9 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075137 | 0.075137 | 0.075137 | 0.0 | 0.07 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16034 | 0.16034 | 0.16034 | 0.0 | 0.14 Other | | 0.03915 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7117.00 ave 7117 max 7117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548980.0 ave 548980 max 548980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548980 Ave neighs/atom = 137.24500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.023425005883, Press = 376.76463790297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11105.051 -11105.051 -11265.086 -11265.086 309.59903 309.59903 68534.293 68534.293 36.338903 36.338903 6000 -11104.666 -11104.666 -11268.277 -11268.277 316.51698 316.51698 68534.297 68534.297 -40.47251 -40.47251 Loop time of 117.607 on 1 procs for 1000 steps with 4000 atoms Performance: 0.735 ns/day, 32.669 hours/ns, 8.503 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.32 | 117.32 | 117.32 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065327 | 0.065327 | 0.065327 | 0.0 | 0.06 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.1687 | 0.1687 | 0.1687 | 0.0 | 0.14 Other | | 0.04932 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142.00 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549118.0 ave 549118 max 549118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549118 Ave neighs/atom = 137.27950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.069322380971, Press = 23.0624817982228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11104.666 -11104.666 -11268.277 -11268.277 316.51698 316.51698 68534.297 68534.297 -40.47251 -40.47251 7000 -11098.658 -11098.658 -11262.284 -11262.284 316.54601 316.54601 68509.762 68509.762 596.98346 596.98346 Loop time of 116.002 on 1 procs for 1000 steps with 4000 atoms Performance: 0.745 ns/day, 32.223 hours/ns, 8.621 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.64 | 115.64 | 115.64 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045518 | 0.045518 | 0.045518 | 0.0 | 0.04 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.29225 | 0.29225 | 0.29225 | 0.0 | 0.25 Other | | 0.0192 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7124.00 ave 7124 max 7124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549050.0 ave 549050 max 549050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549050 Ave neighs/atom = 137.26250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.045504840512, Press = 20.4590394815937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11098.658 -11098.658 -11262.284 -11262.284 316.54601 316.54601 68509.762 68509.762 596.98346 596.98346 8000 -11102.308 -11102.308 -11263.935 -11263.935 312.67794 312.67794 68576.29 68576.29 -457.118 -457.118 Loop time of 102.379 on 1 procs for 1000 steps with 4000 atoms Performance: 0.844 ns/day, 28.439 hours/ns, 9.768 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.12 | 102.12 | 102.12 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075295 | 0.075295 | 0.075295 | 0.0 | 0.07 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.16455 | 0.16455 | 0.16455 | 0.0 | 0.16 Other | | 0.01909 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081.00 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549120.0 ave 549120 max 549120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549120 Ave neighs/atom = 137.28000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.927198425709, Press = -9.27271004723244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11102.308 -11102.308 -11263.935 -11263.935 312.67794 312.67794 68576.29 68576.29 -457.118 -457.118 9000 -11102.882 -11102.882 -11264.097 -11264.097 311.88245 311.88245 68436.209 68436.209 1547.598 1547.598 Loop time of 108.162 on 1 procs for 1000 steps with 4000 atoms Performance: 0.799 ns/day, 30.045 hours/ns, 9.245 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.84 | 107.84 | 107.84 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065716 | 0.065716 | 0.065716 | 0.0 | 0.06 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.23796 | 0.23796 | 0.23796 | 0.0 | 0.22 Other | | 0.01959 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7086.00 ave 7086 max 7086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548876.0 ave 548876 max 548876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548876 Ave neighs/atom = 137.21900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.965353131956, Press = 10.2551846707743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11102.882 -11102.882 -11264.097 -11264.097 311.88245 311.88245 68436.209 68436.209 1547.598 1547.598 10000 -11102.824 -11102.824 -11263.707 -11263.707 311.23982 311.23982 68600.712 68600.712 -799.57315 -799.57315 Loop time of 110.174 on 1 procs for 1000 steps with 4000 atoms Performance: 0.784 ns/day, 30.604 hours/ns, 9.077 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.87 | 109.87 | 109.87 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044849 | 0.044849 | 0.044849 | 0.0 | 0.04 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.22275 | 0.22275 | 0.22275 | 0.0 | 0.20 Other | | 0.03652 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7058.00 ave 7058 max 7058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549354.0 ave 549354 max 549354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549354 Ave neighs/atom = 137.33850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.992236642852, Press = 1.14553996711389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11102.824 -11102.824 -11263.707 -11263.707 311.23982 311.23982 68600.712 68600.712 -799.57315 -799.57315 11000 -11102.927 -11102.927 -11264.673 -11264.673 312.90955 312.90955 68520.43 68520.43 490.97983 490.97983 Loop time of 110.778 on 1 procs for 1000 steps with 4000 atoms Performance: 0.780 ns/day, 30.772 hours/ns, 9.027 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.47 | 110.47 | 110.47 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044629 | 0.044629 | 0.044629 | 0.0 | 0.04 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.22158 | 0.22158 | 0.22158 | 0.0 | 0.20 Other | | 0.03896 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7061.00 ave 7061 max 7061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548784.0 ave 548784 max 548784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548784 Ave neighs/atom = 137.19600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.770514663886, Press = 4.56325977044633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11102.927 -11102.927 -11264.673 -11264.673 312.90955 312.90955 68520.43 68520.43 490.97983 490.97983 12000 -11096.517 -11096.517 -11262.631 -11262.631 321.35995 321.35995 68598.143 68598.143 -615.21124 -615.21124 Loop time of 109.23 on 1 procs for 1000 steps with 4000 atoms Performance: 0.791 ns/day, 30.342 hours/ns, 9.155 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.94 | 108.94 | 108.94 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045862 | 0.045862 | 0.045862 | 0.0 | 0.04 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.20196 | 0.20196 | 0.20196 | 0.0 | 0.18 Other | | 0.03907 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7164.00 ave 7164 max 7164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549108.0 ave 549108 max 549108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549108 Ave neighs/atom = 137.27700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.926091281113, Press = 1.18004504270692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11096.517 -11096.517 -11262.631 -11262.631 321.35995 321.35995 68598.143 68598.143 -615.21124 -615.21124 13000 -11099.7 -11099.7 -11264.111 -11264.111 318.06505 318.06505 68513.306 68513.306 666.018 666.018 Loop time of 108.555 on 1 procs for 1000 steps with 4000 atoms Performance: 0.796 ns/day, 30.154 hours/ns, 9.212 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.25 | 108.25 | 108.25 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065311 | 0.065311 | 0.065311 | 0.0 | 0.06 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.20329 | 0.20329 | 0.20329 | 0.0 | 0.19 Other | | 0.03905 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7123.00 ave 7123 max 7123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549016.0 ave 549016 max 549016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549016 Ave neighs/atom = 137.25400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.097374541523, Press = 6.53053242140279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11099.7 -11099.7 -11264.111 -11264.111 318.06505 318.06505 68513.306 68513.306 666.018 666.018 14000 -11104.58 -11104.58 -11266.448 -11266.448 313.14452 313.14452 68623.337 68623.337 -1032.737 -1032.737 Loop time of 98.5358 on 1 procs for 1000 steps with 4000 atoms Performance: 0.877 ns/day, 27.371 hours/ns, 10.149 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.227 | 98.227 | 98.227 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045757 | 0.045757 | 0.045757 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.24339 | 0.24339 | 0.24339 | 0.0 | 0.25 Other | | 0.0191 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7217.00 ave 7217 max 7217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549164.0 ave 549164 max 549164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549164 Ave neighs/atom = 137.29100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.116070447803, Press = 0.616484848963243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11104.58 -11104.58 -11266.448 -11266.448 313.14452 313.14452 68623.337 68623.337 -1032.737 -1032.737 15000 -11102.337 -11102.337 -11265.564 -11265.564 315.77278 315.77278 68502.905 68502.905 709.31178 709.31178 Loop time of 97.1823 on 1 procs for 1000 steps with 4000 atoms Performance: 0.889 ns/day, 26.995 hours/ns, 10.290 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.933 | 96.933 | 96.933 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045152 | 0.045152 | 0.045152 | 0.0 | 0.05 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.18448 | 0.18448 | 0.18448 | 0.0 | 0.19 Other | | 0.01918 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7083.00 ave 7083 max 7083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548860.0 ave 548860 max 548860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548860 Ave neighs/atom = 137.21500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.130591894599, Press = 2.05878917413075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11102.337 -11102.337 -11265.564 -11265.564 315.77278 315.77278 68502.905 68502.905 709.31178 709.31178 16000 -11102.875 -11102.875 -11263.471 -11263.471 310.68253 310.68253 68591.285 68591.285 -541.1435 -541.1435 Loop time of 93.953 on 1 procs for 1000 steps with 4000 atoms Performance: 0.920 ns/day, 26.098 hours/ns, 10.644 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.666 | 93.666 | 93.666 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045353 | 0.045353 | 0.045353 | 0.0 | 0.05 Output | 3.88e-05 | 3.88e-05 | 3.88e-05 | 0.0 | 0.00 Modify | 0.22295 | 0.22295 | 0.22295 | 0.0 | 0.24 Other | | 0.01899 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7056.00 ave 7056 max 7056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549242.0 ave 549242 max 549242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549242 Ave neighs/atom = 137.31050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.210236556576, Press = 5.10777321797226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11102.875 -11102.875 -11263.471 -11263.471 310.68253 310.68253 68591.285 68591.285 -541.1435 -541.1435 17000 -11101.014 -11101.014 -11263.686 -11263.686 314.70024 314.70024 68542.233 68542.233 19.910926 19.910926 Loop time of 100.991 on 1 procs for 1000 steps with 4000 atoms Performance: 0.856 ns/day, 28.053 hours/ns, 9.902 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.67 | 100.67 | 100.67 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064536 | 0.064536 | 0.064536 | 0.0 | 0.06 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.22146 | 0.22146 | 0.22146 | 0.0 | 0.22 Other | | 0.03899 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7036.00 ave 7036 max 7036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548816.0 ave 548816 max 548816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548816 Ave neighs/atom = 137.20400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.287286751495, Press = 1.28726159603993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11101.014 -11101.014 -11263.686 -11263.686 314.70024 314.70024 68542.233 68542.233 19.910926 19.910926 18000 -11105.4 -11105.4 -11267.527 -11267.527 313.64714 313.64714 68564.049 68564.049 -271.3289 -271.3289 Loop time of 129.566 on 1 procs for 1000 steps with 4000 atoms Performance: 0.667 ns/day, 35.990 hours/ns, 7.718 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.22 | 129.22 | 129.22 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065205 | 0.065205 | 0.065205 | 0.0 | 0.05 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.26241 | 0.26241 | 0.26241 | 0.0 | 0.20 Other | | 0.01913 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7142.00 ave 7142 max 7142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549002.0 ave 549002 max 549002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549002 Ave neighs/atom = 137.25050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.238808059404, Press = 3.70696954686219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11105.4 -11105.4 -11267.527 -11267.527 313.64714 313.64714 68564.049 68564.049 -271.3289 -271.3289 19000 -11105.463 -11105.463 -11267.051 -11267.051 312.60314 312.60314 68519.693 68519.693 398.28359 398.28359 Loop time of 121.051 on 1 procs for 1000 steps with 4000 atoms Performance: 0.714 ns/day, 33.625 hours/ns, 8.261 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.63 | 120.63 | 120.63 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086572 | 0.086572 | 0.086572 | 0.0 | 0.07 Output | 5.05e-05 | 5.05e-05 | 5.05e-05 | 0.0 | 0.00 Modify | 0.31207 | 0.31207 | 0.31207 | 0.0 | 0.26 Other | | 0.02187 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7189.00 ave 7189 max 7189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548878.0 ave 548878 max 548878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548878 Ave neighs/atom = 137.21950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.149489279648, Press = 0.318752574510159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11105.463 -11105.463 -11267.051 -11267.051 312.60314 312.60314 68519.693 68519.693 398.28359 398.28359 20000 -11100.162 -11100.162 -11262.28 -11262.28 313.62962 313.62962 68577.382 68577.382 -278.01457 -278.01457 Loop time of 116.924 on 1 procs for 1000 steps with 4000 atoms Performance: 0.739 ns/day, 32.479 hours/ns, 8.553 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.58 | 116.58 | 116.58 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046163 | 0.046163 | 0.046163 | 0.0 | 0.04 Output | 2.59e-05 | 2.59e-05 | 2.59e-05 | 0.0 | 0.00 Modify | 0.22308 | 0.22308 | 0.22308 | 0.0 | 0.19 Other | | 0.0794 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7256.00 ave 7256 max 7256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549038.0 ave 549038 max 549038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549038 Ave neighs/atom = 137.25950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.048147343039, Press = -0.648271927639229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11100.162 -11100.162 -11262.28 -11262.28 313.62962 313.62962 68577.382 68577.382 -278.01457 -278.01457 21000 -11098.847 -11098.847 -11261.217 -11261.217 314.11595 314.11595 68510.073 68510.073 738.11978 738.11978 Loop time of 119.189 on 1 procs for 1000 steps with 4000 atoms Performance: 0.725 ns/day, 33.108 hours/ns, 8.390 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.87 | 118.87 | 118.87 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10634 | 0.10634 | 0.10634 | 0.0 | 0.09 Output | 5.49e-05 | 5.49e-05 | 5.49e-05 | 0.0 | 0.00 Modify | 0.19282 | 0.19282 | 0.19282 | 0.0 | 0.16 Other | | 0.01923 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7097.00 ave 7097 max 7097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548908.0 ave 548908 max 548908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548908 Ave neighs/atom = 137.22700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.037341628434, Press = 3.52058018743394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11098.847 -11098.847 -11261.217 -11261.217 314.11595 314.11595 68510.073 68510.073 738.11978 738.11978 22000 -11102.109 -11102.109 -11261.893 -11261.893 309.11339 309.11339 68606.609 68606.609 -692.54759 -692.54759 Loop time of 120.982 on 1 procs for 1000 steps with 4000 atoms Performance: 0.714 ns/day, 33.606 hours/ns, 8.266 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.66 | 120.66 | 120.66 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064775 | 0.064775 | 0.064775 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.23564 | 0.23564 | 0.23564 | 0.0 | 0.19 Other | | 0.02312 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7049.00 ave 7049 max 7049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549144.0 ave 549144 max 549144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549144 Ave neighs/atom = 137.28600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.035140107772, Press = -0.929697308036942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11102.109 -11102.109 -11261.893 -11261.893 309.11339 309.11339 68606.609 68606.609 -692.54759 -692.54759 23000 -11101.037 -11101.037 -11264.035 -11264.035 315.33014 315.33014 68512.947 68512.947 406.79243 406.79243 Loop time of 110.283 on 1 procs for 1000 steps with 4000 atoms Performance: 0.783 ns/day, 30.634 hours/ns, 9.068 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.98 | 109.98 | 109.98 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065014 | 0.065014 | 0.065014 | 0.0 | 0.06 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.21846 | 0.21846 | 0.21846 | 0.0 | 0.20 Other | | 0.019 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7081.00 ave 7081 max 7081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548916.0 ave 548916 max 548916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548916 Ave neighs/atom = 137.22900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.121054376333, Press = 1.18829860195674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11101.037 -11101.037 -11264.035 -11264.035 315.33014 315.33014 68512.947 68512.947 406.79243 406.79243 24000 -11100.262 -11100.262 -11264.843 -11264.843 318.39272 318.39272 68553.528 68553.528 -111.42646 -111.42646 Loop time of 114.062 on 1 procs for 1000 steps with 4000 atoms Performance: 0.757 ns/day, 31.684 hours/ns, 8.767 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.81 | 113.81 | 113.81 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051258 | 0.051258 | 0.051258 | 0.0 | 0.04 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18429 | 0.18429 | 0.18429 | 0.0 | 0.16 Other | | 0.01919 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7105.00 ave 7105 max 7105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549104.0 ave 549104 max 549104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549104 Ave neighs/atom = 137.27600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.116151104837, Press = 1.03151914445897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11100.262 -11100.262 -11264.843 -11264.843 318.39272 318.39272 68553.528 68553.528 -111.42646 -111.42646 25000 -11101.427 -11101.427 -11264.244 -11264.244 314.9802 314.9802 68529.673 68529.673 136.18492 136.18492 Loop time of 112.127 on 1 procs for 1000 steps with 4000 atoms Performance: 0.771 ns/day, 31.146 hours/ns, 8.918 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.81 | 111.81 | 111.81 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05785 | 0.05785 | 0.05785 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.22369 | 0.22369 | 0.22369 | 0.0 | 0.20 Other | | 0.03931 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7093.00 ave 7093 max 7093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548956.0 ave 548956 max 548956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548956 Ave neighs/atom = 137.23900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.01443898845, Press = 0.564448395333164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11101.427 -11101.427 -11264.244 -11264.244 314.9802 314.9802 68529.673 68529.673 136.18492 136.18492 26000 -11103.027 -11103.027 -11264.806 -11264.806 312.97196 312.97196 68574.747 68574.747 -565.67236 -565.67236 Loop time of 131.416 on 1 procs for 1000 steps with 4000 atoms Performance: 0.657 ns/day, 36.504 hours/ns, 7.609 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.06 | 131.06 | 131.06 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066001 | 0.066001 | 0.066001 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.25133 | 0.25133 | 0.25133 | 0.0 | 0.19 Other | | 0.03942 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7305.00 ave 7305 max 7305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549026.0 ave 549026 max 549026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549026 Ave neighs/atom = 137.25650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.054019008913, Press = 0.461993536358943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11103.027 -11103.027 -11264.806 -11264.806 312.97196 312.97196 68574.747 68574.747 -565.67236 -565.67236 27000 -11105.002 -11105.002 -11265.973 -11265.973 311.41057 311.41057 68470.148 68470.148 1123.8078 1123.8078 Loop time of 125.423 on 1 procs for 1000 steps with 4000 atoms Performance: 0.689 ns/day, 34.840 hours/ns, 7.973 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.09 | 125.09 | 125.09 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066176 | 0.066176 | 0.066176 | 0.0 | 0.05 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.24568 | 0.24568 | 0.24568 | 0.0 | 0.20 Other | | 0.01933 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7273.00 ave 7273 max 7273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548926.0 ave 548926 max 548926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548926 Ave neighs/atom = 137.23150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.065504280176, Press = 0.777190430455631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11105.002 -11105.002 -11265.973 -11265.973 311.41057 311.41057 68470.148 68470.148 1123.8078 1123.8078 28000 -11101.511 -11101.511 -11264.403 -11264.403 315.12527 315.12527 68602.706 68602.706 -932.09315 -932.09315 Loop time of 125.216 on 1 procs for 1000 steps with 4000 atoms Performance: 0.690 ns/day, 34.782 hours/ns, 7.986 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.84 | 124.84 | 124.84 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066271 | 0.066271 | 0.066271 | 0.0 | 0.05 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.27594 | 0.27594 | 0.27594 | 0.0 | 0.22 Other | | 0.03029 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7126.00 ave 7126 max 7126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549194.0 ave 549194 max 549194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549194 Ave neighs/atom = 137.29850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.139123022626, Press = -0.216654178207409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11101.511 -11101.511 -11264.403 -11264.403 315.12527 315.12527 68602.706 68602.706 -932.09315 -932.09315 29000 -11098.46 -11098.46 -11261.51 -11261.51 315.43036 315.43036 68460.073 68460.073 1298.5178 1298.5178 Loop time of 128.292 on 1 procs for 1000 steps with 4000 atoms Performance: 0.673 ns/day, 35.637 hours/ns, 7.795 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.83 | 127.83 | 127.83 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045389 | 0.045389 | 0.045389 | 0.0 | 0.04 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.37574 | 0.37574 | 0.37574 | 0.0 | 0.29 Other | | 0.03914 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7098.00 ave 7098 max 7098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548824.0 ave 548824 max 548824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548824 Ave neighs/atom = 137.20600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.132541145475, Press = 1.36021033053735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11098.46 -11098.46 -11261.51 -11261.51 315.43036 315.43036 68460.073 68460.073 1298.5178 1298.5178 30000 -11105.549 -11105.549 -11265.45 -11265.45 309.34017 309.34017 68620.964 68620.964 -1021.3426 -1021.3426 Loop time of 130.084 on 1 procs for 1000 steps with 4000 atoms Performance: 0.664 ns/day, 36.134 hours/ns, 7.687 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.79 | 129.79 | 129.79 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045384 | 0.045384 | 0.045384 | 0.0 | 0.03 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.22948 | 0.22948 | 0.22948 | 0.0 | 0.18 Other | | 0.01937 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7084.00 ave 7084 max 7084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549302.0 ave 549302 max 549302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549302 Ave neighs/atom = 137.32550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.188711280822, Press = 0.700212487309649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11105.549 -11105.549 -11265.45 -11265.45 309.34017 309.34017 68620.964 68620.964 -1021.3426 -1021.3426 31000 -11103.727 -11103.727 -11264.077 -11264.077 310.20696 310.20696 68421.064 68421.064 2055.5935 2055.5935 Loop time of 122.123 on 1 procs for 1000 steps with 4000 atoms Performance: 0.707 ns/day, 33.923 hours/ns, 8.188 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.73 | 121.73 | 121.73 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08527 | 0.08527 | 0.08527 | 0.0 | 0.07 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.27595 | 0.27595 | 0.27595 | 0.0 | 0.23 Other | | 0.0291 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077.00 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548772.0 ave 548772 max 548772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548772 Ave neighs/atom = 137.19300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.170192293516, Press = 1.75950756213287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11103.727 -11103.727 -11264.077 -11264.077 310.20696 310.20696 68421.064 68421.064 2055.5935 2055.5935 32000 -11098.061 -11098.061 -11262.78 -11262.78 318.65946 318.65946 68678.478 68678.478 -1774.2111 -1774.2111 Loop time of 117.406 on 1 procs for 1000 steps with 4000 atoms Performance: 0.736 ns/day, 32.613 hours/ns, 8.517 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.95 | 116.95 | 116.95 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085727 | 0.085727 | 0.085727 | 0.0 | 0.07 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.35158 | 0.35158 | 0.35158 | 0.0 | 0.30 Other | | 0.0191 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258.00 ave 7258 max 7258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549414.0 ave 549414 max 549414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549414 Ave neighs/atom = 137.35350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.143595465022, Press = 0.821233828818022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11098.061 -11098.061 -11262.78 -11262.78 318.65946 318.65946 68678.478 68678.478 -1774.2111 -1774.2111 33000 -11101.444 -11101.444 -11263.261 -11263.261 313.04655 313.04655 68523.6 68523.6 411.56781 411.56781 Loop time of 113.639 on 1 procs for 1000 steps with 4000 atoms Performance: 0.760 ns/day, 31.567 hours/ns, 8.800 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.36 | 113.36 | 113.36 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045191 | 0.045191 | 0.045191 | 0.0 | 0.04 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.21134 | 0.21134 | 0.21134 | 0.0 | 0.19 Other | | 0.01924 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7147.00 ave 7147 max 7147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 548676.0 ave 548676 max 548676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 548676 Ave neighs/atom = 137.16900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.112797082961, Press = 1.34620045204865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11101.444 -11101.444 -11263.261 -11263.261 313.04655 313.04655 68523.6 68523.6 411.56781 411.56781 34000 -11103.866 -11103.866 -11264.51 -11264.51 310.7771 310.7771 68531.594 68531.594 250.96024 250.96024 Loop time of 111.023 on 1 procs for 1000 steps with 4000 atoms Performance: 0.778 ns/day, 30.840 hours/ns, 9.007 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.76 | 110.76 | 110.76 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044993 | 0.044993 | 0.044993 | 0.0 | 0.04 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.2014 | 0.2014 | 0.2014 | 0.0 | 0.18 Other | | 0.01897 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7179.00 ave 7179 max 7179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549024.0 ave 549024 max 549024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549024 Ave neighs/atom = 137.25600 Neighbor list builds = 0 Dangerous builds = 0 if "${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" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 68548.7430626806 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0