# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.049998879432679*${_u_distance} variable latticeconst_converted equal 4.049998879432679*1 lattice fcc ${latticeconst_converted} lattice fcc 4.04999887943268 Lattice spacing in x,y,z = 4.0499989 4.0499989 4.0499989 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.499989 40.499989 40.499989) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 kim_interactions Al #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_PascuetFernandez_2015_AlU__MO_596300673917_000 pair_coeff * * Al #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66430.0698596988 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.0698596988/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.0698596988/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.0698596988/(1*1*${_u_distance}) variable V0_metal equal 66430.0698596988/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66430.0698596988*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66430.0698596988 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13278.089 -13278.089 -13439.96 -13439.96 313.15 313.15 66430.07 66430.07 2602.6968 2602.6968 1000 -13089.839 -13089.839 -13256.359 -13256.359 322.14517 322.14517 68223.079 68223.079 -610.39799 -610.39799 Loop time of 56.999 on 1 procs for 1000 steps with 4000 atoms Performance: 1.516 ns/day, 15.833 hours/ns, 17.544 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.761 | 56.761 | 56.761 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037829 | 0.037829 | 0.037829 | 0.0 | 0.07 Output | 5.16e-05 | 5.16e-05 | 5.16e-05 | 0.0 | 0.00 Modify | 0.18161 | 0.18161 | 0.18161 | 0.0 | 0.32 Other | | 0.01897 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13089.839 -13089.839 -13256.359 -13256.359 322.14517 322.14517 68223.079 68223.079 -610.39799 -610.39799 2000 -13109.906 -13109.906 -13269.253 -13269.253 308.26817 308.26817 67969.443 67969.443 629.79273 629.79273 Loop time of 55.1745 on 1 procs for 1000 steps with 4000 atoms Performance: 1.566 ns/day, 15.326 hours/ns, 18.124 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.946 | 54.946 | 54.946 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048542 | 0.048542 | 0.048542 | 0.0 | 0.09 Output | 4.11e-05 | 4.11e-05 | 4.11e-05 | 0.0 | 0.00 Modify | 0.161 | 0.161 | 0.161 | 0.0 | 0.29 Other | | 0.01915 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320144.0 ave 320144 max 320144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320144 Ave neighs/atom = 80.036000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13109.906 -13109.906 -13269.253 -13269.253 308.26817 308.26817 67969.443 67969.443 629.79273 629.79273 3000 -13099.176 -13099.176 -13262.647 -13262.647 316.24498 316.24498 68114.155 68114.155 -107.78765 -107.78765 Loop time of 56.3842 on 1 procs for 1000 steps with 4000 atoms Performance: 1.532 ns/day, 15.662 hours/ns, 17.735 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.084 | 56.084 | 56.084 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057782 | 0.057782 | 0.057782 | 0.0 | 0.10 Output | 5.23e-05 | 5.23e-05 | 5.23e-05 | 0.0 | 0.00 Modify | 0.22361 | 0.22361 | 0.22361 | 0.0 | 0.40 Other | | 0.01915 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320680.0 ave 320680 max 320680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320680 Ave neighs/atom = 80.170000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13099.176 -13099.176 -13262.647 -13262.647 316.24498 316.24498 68114.155 68114.155 -107.78765 -107.78765 4000 -13106.581 -13106.581 -13267.588 -13267.588 311.47887 311.47887 68056.882 68056.882 -15.519392 -15.519392 Loop time of 53.6016 on 1 procs for 1000 steps with 4000 atoms Performance: 1.612 ns/day, 14.889 hours/ns, 18.656 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.321 | 53.321 | 53.321 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078196 | 0.078196 | 0.078196 | 0.0 | 0.15 Output | 5e-05 | 5e-05 | 5e-05 | 0.0 | 0.00 Modify | 0.18339 | 0.18339 | 0.18339 | 0.0 | 0.34 Other | | 0.0193 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320408.0 ave 320408 max 320408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320408 Ave neighs/atom = 80.102000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13106.581 -13106.581 -13267.588 -13267.588 311.47887 311.47887 68056.882 68056.882 -15.519392 -15.519392 5000 -13099.808 -13099.808 -13264.078 -13264.078 317.79041 317.79041 68091.126 68091.126 7.4926772 7.4926772 Loop time of 55.9607 on 1 procs for 1000 steps with 4000 atoms Performance: 1.544 ns/day, 15.545 hours/ns, 17.870 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.694 | 55.694 | 55.694 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058116 | 0.058116 | 0.058116 | 0.0 | 0.10 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.18886 | 0.18886 | 0.18886 | 0.0 | 0.34 Other | | 0.01942 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320596.0 ave 320596 max 320596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320596 Ave neighs/atom = 80.149000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 315.595055294333, Press = -50.9867632237281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13099.808 -13099.808 -13264.078 -13264.078 317.79041 317.79041 68091.126 68091.126 7.4926772 7.4926772 6000 -13107.309 -13107.309 -13269.812 -13269.812 314.37353 314.37353 68081.936 68081.936 -487.23185 -487.23185 Loop time of 53.3506 on 1 procs for 1000 steps with 4000 atoms Performance: 1.619 ns/day, 14.820 hours/ns, 18.744 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.116 | 53.116 | 53.116 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03821 | 0.03821 | 0.03821 | 0.0 | 0.07 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.17646 | 0.17646 | 0.17646 | 0.0 | 0.33 Other | | 0.01945 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320510.0 ave 320510 max 320510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320510 Ave neighs/atom = 80.127500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.071202717705, Press = -3.19853194596706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13107.309 -13107.309 -13269.812 -13269.812 314.37353 314.37353 68081.936 68081.936 -487.23185 -487.23185 7000 -13100.79 -13100.79 -13260.71 -13260.71 309.37656 309.37656 68053.891 68053.891 541.5943 541.5943 Loop time of 54.0693 on 1 procs for 1000 steps with 4000 atoms Performance: 1.598 ns/day, 15.019 hours/ns, 18.495 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.824 | 53.824 | 53.824 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038032 | 0.038032 | 0.038032 | 0.0 | 0.07 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.1878 | 0.1878 | 0.1878 | 0.0 | 0.35 Other | | 0.01916 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320358.0 ave 320358 max 320358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320358 Ave neighs/atom = 80.089500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.29257827447, Press = -10.9200077586518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13100.79 -13100.79 -13260.71 -13260.71 309.37656 309.37656 68053.891 68053.891 541.5943 541.5943 8000 -13105.355 -13105.355 -13267.501 -13267.501 313.6823 313.6823 68013.427 68013.427 369.83973 369.83973 Loop time of 55.6919 on 1 procs for 1000 steps with 4000 atoms Performance: 1.551 ns/day, 15.470 hours/ns, 17.956 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.354 | 55.354 | 55.354 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038197 | 0.038197 | 0.038197 | 0.0 | 0.07 Output | 0.0002544 | 0.0002544 | 0.0002544 | 0.0 | 0.00 Modify | 0.27925 | 0.27925 | 0.27925 | 0.0 | 0.50 Other | | 0.0197 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320544.0 ave 320544 max 320544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320544 Ave neighs/atom = 80.136000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.033011633122, Press = 14.1249260557972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13105.355 -13105.355 -13267.501 -13267.501 313.6823 313.6823 68013.427 68013.427 369.83973 369.83973 9000 -13102.526 -13102.526 -13264.827 -13264.827 313.98098 313.98098 68213.998 68213.998 -1349.1075 -1349.1075 Loop time of 53.3673 on 1 procs for 1000 steps with 4000 atoms Performance: 1.619 ns/day, 14.824 hours/ns, 18.738 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.122 | 53.122 | 53.122 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038497 | 0.038497 | 0.038497 | 0.0 | 0.07 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.18721 | 0.18721 | 0.18721 | 0.0 | 0.35 Other | | 0.01915 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320712.0 ave 320712 max 320712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320712 Ave neighs/atom = 80.178000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.962141513272, Press = -7.17696664048461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13102.526 -13102.526 -13264.827 -13264.827 313.98098 313.98098 68213.998 68213.998 -1349.1075 -1349.1075 10000 -13105.301 -13105.301 -13265.238 -13265.238 309.41028 309.41028 67988.078 67988.078 783.26681 783.26681 Loop time of 58.4019 on 1 procs for 1000 steps with 4000 atoms Performance: 1.479 ns/day, 16.223 hours/ns, 17.123 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.155 | 58.155 | 58.155 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038495 | 0.038495 | 0.038495 | 0.0 | 0.07 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.18839 | 0.18839 | 0.18839 | 0.0 | 0.32 Other | | 0.02002 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319958.0 ave 319958 max 319958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319958 Ave neighs/atom = 79.989500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.724530677487, Press = -1.06244744758778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13105.301 -13105.301 -13265.238 -13265.238 309.41028 309.41028 67988.078 67988.078 783.26681 783.26681 11000 -13098.667 -13098.667 -13263.968 -13263.968 319.78621 319.78621 68137.855 68137.855 -446.4636 -446.4636 Loop time of 54.4882 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.136 hours/ns, 18.353 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.238 | 54.238 | 54.238 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038434 | 0.038434 | 0.038434 | 0.0 | 0.07 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.19209 | 0.19209 | 0.19209 | 0.0 | 0.35 Other | | 0.01913 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320752.0 ave 320752 max 320752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320752 Ave neighs/atom = 80.188000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.98912727603, Press = 2.8461226651238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13098.667 -13098.667 -13263.968 -13263.968 319.78621 319.78621 68137.855 68137.855 -446.4636 -446.4636 12000 -13106.365 -13106.365 -13265.577 -13265.577 308.00622 308.00622 68042.84 68042.84 264.27005 264.27005 Loop time of 55.3469 on 1 procs for 1000 steps with 4000 atoms Performance: 1.561 ns/day, 15.374 hours/ns, 18.068 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.08 | 55.08 | 55.08 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058016 | 0.058016 | 0.058016 | 0.0 | 0.10 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.18946 | 0.18946 | 0.18946 | 0.0 | 0.34 Other | | 0.01929 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320260.0 ave 320260 max 320260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320260 Ave neighs/atom = 80.065000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.071963078896, Press = -0.52449832894193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13106.365 -13106.365 -13265.577 -13265.577 308.00622 308.00622 68042.84 68042.84 264.27005 264.27005 13000 -13101.237 -13101.237 -13268.655 -13268.655 323.88221 323.88221 68090.394 68090.394 -315.90896 -315.90896 Loop time of 53.9513 on 1 procs for 1000 steps with 4000 atoms Performance: 1.601 ns/day, 14.986 hours/ns, 18.535 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.686 | 53.686 | 53.686 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058518 | 0.058518 | 0.058518 | 0.0 | 0.11 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.16757 | 0.16757 | 0.16757 | 0.0 | 0.31 Other | | 0.03918 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320706.0 ave 320706 max 320706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320706 Ave neighs/atom = 80.176500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.896327824791, Press = 0.489141852959505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13101.237 -13101.237 -13268.655 -13268.655 323.88221 323.88221 68090.394 68090.394 -315.90896 -315.90896 14000 -13108.633 -13108.633 -13268.271 -13268.271 308.83035 308.83035 68094.951 68094.951 -487.08092 -487.08092 Loop time of 56.8611 on 1 procs for 1000 steps with 4000 atoms Performance: 1.519 ns/day, 15.795 hours/ns, 17.587 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.605 | 56.605 | 56.605 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038113 | 0.038113 | 0.038113 | 0.0 | 0.07 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.19844 | 0.19844 | 0.19844 | 0.0 | 0.35 Other | | 0.01922 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320436.0 ave 320436 max 320436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320436 Ave neighs/atom = 80.109000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.754576861883, Press = 1.41382749147206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13108.633 -13108.633 -13268.271 -13268.271 308.83035 308.83035 68094.951 68094.951 -487.08092 -487.08092 15000 -13103.17 -13103.17 -13267.191 -13267.191 317.30902 317.30902 68061.12 68061.12 -5.6007393 -5.6007393 Loop time of 54.0228 on 1 procs for 1000 steps with 4000 atoms Performance: 1.599 ns/day, 15.006 hours/ns, 18.511 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.773 | 53.773 | 53.773 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037954 | 0.037954 | 0.037954 | 0.0 | 0.07 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.19175 | 0.19175 | 0.19175 | 0.0 | 0.35 Other | | 0.01964 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320278.0 ave 320278 max 320278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320278 Ave neighs/atom = 80.069500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.701420190056, Press = -2.50995739289023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13103.17 -13103.17 -13267.191 -13267.191 317.30902 317.30902 68061.12 68061.12 -5.6007393 -5.6007393 16000 -13103.807 -13103.807 -13266.586 -13266.586 314.90676 314.90676 68044.268 68044.268 261.87531 261.87531 Loop time of 55.8512 on 1 procs for 1000 steps with 4000 atoms Performance: 1.547 ns/day, 15.514 hours/ns, 17.905 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.569 | 55.569 | 55.569 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054652 | 0.054652 | 0.054652 | 0.0 | 0.10 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.20842 | 0.20842 | 0.20842 | 0.0 | 0.37 Other | | 0.01909 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320578.0 ave 320578 max 320578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320578 Ave neighs/atom = 80.144500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.67071319667, Press = 2.62635864298569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13103.807 -13103.807 -13266.586 -13266.586 314.90676 314.90676 68044.268 68044.268 261.87531 261.87531 17000 -13103.883 -13103.883 -13262.368 -13262.368 306.59988 306.59988 68209.798 68209.798 -1057.3017 -1057.3017 Loop time of 56.1003 on 1 procs for 1000 steps with 4000 atoms Performance: 1.540 ns/day, 15.583 hours/ns, 17.825 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.837 | 55.837 | 55.837 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038381 | 0.038381 | 0.038381 | 0.0 | 0.07 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.20549 | 0.20549 | 0.20549 | 0.0 | 0.37 Other | | 0.01944 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320656.0 ave 320656 max 320656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320656 Ave neighs/atom = 80.164000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.677265204593, Press = -2.87562011442243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13103.883 -13103.883 -13262.368 -13262.368 306.59988 306.59988 68209.798 68209.798 -1057.3017 -1057.3017 18000 -13108.398 -13108.398 -13268.28 -13268.28 309.30165 309.30165 67925.344 67925.344 1217.1862 1217.1862 Loop time of 54.1051 on 1 procs for 1000 steps with 4000 atoms Performance: 1.597 ns/day, 15.029 hours/ns, 18.483 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.856 | 53.856 | 53.856 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057853 | 0.057853 | 0.057853 | 0.0 | 0.11 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.17269 | 0.17269 | 0.17269 | 0.0 | 0.32 Other | | 0.01901 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320170.0 ave 320170 max 320170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320170 Ave neighs/atom = 80.042500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.559997561903, Press = -0.793182240608926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13108.398 -13108.398 -13268.28 -13268.28 309.30165 309.30165 67925.344 67925.344 1217.1862 1217.1862 19000 -13105.346 -13105.346 -13266.518 -13266.518 311.79955 311.79955 68113.396 68113.396 -545.18752 -545.18752 Loop time of 54.486 on 1 procs for 1000 steps with 4000 atoms Performance: 1.586 ns/day, 15.135 hours/ns, 18.353 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.246 | 54.246 | 54.246 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038894 | 0.038894 | 0.038894 | 0.0 | 0.07 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.18155 | 0.18155 | 0.18155 | 0.0 | 0.33 Other | | 0.01939 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321044.0 ave 321044 max 321044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321044 Ave neighs/atom = 80.261000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.636493687905, Press = 0.289567554136721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13105.346 -13105.346 -13266.518 -13266.518 311.79955 311.79955 68113.396 68113.396 -545.18752 -545.18752 20000 -13106.375 -13106.375 -13266.264 -13266.264 309.31561 309.31561 68042.205 68042.205 183.48521 183.48521 Loop time of 53.3936 on 1 procs for 1000 steps with 4000 atoms Performance: 1.618 ns/day, 14.832 hours/ns, 18.729 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.146 | 53.146 | 53.146 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038997 | 0.038997 | 0.038997 | 0.0 | 0.07 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.18967 | 0.18967 | 0.18967 | 0.0 | 0.36 Other | | 0.01928 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320468.0 ave 320468 max 320468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320468 Ave neighs/atom = 80.117000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.773374646773, Press = -1.31796505726166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13106.375 -13106.375 -13266.264 -13266.264 309.31561 309.31561 68042.205 68042.205 183.48521 183.48521 21000 -13098.742 -13098.742 -13262.137 -13262.137 316.09838 316.09838 68090.89 68090.89 76.422266 76.422266 Loop time of 55.4036 on 1 procs for 1000 steps with 4000 atoms Performance: 1.559 ns/day, 15.390 hours/ns, 18.049 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.099 | 55.099 | 55.099 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056607 | 0.056607 | 0.056607 | 0.0 | 0.10 Output | 6.4e-05 | 6.4e-05 | 6.4e-05 | 0.0 | 0.00 Modify | 0.22867 | 0.22867 | 0.22867 | 0.0 | 0.41 Other | | 0.01902 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320616.0 ave 320616 max 320616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320616 Ave neighs/atom = 80.154000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.899841430211, Press = 0.499178601093306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13098.742 -13098.742 -13262.137 -13262.137 316.09838 316.09838 68090.89 68090.89 76.422266 76.422266 22000 -13106.4 -13106.4 -13265.198 -13265.198 307.20608 307.20608 68146.56 68146.56 -726.47937 -726.47937 Loop time of 55.27 on 1 procs for 1000 steps with 4000 atoms Performance: 1.563 ns/day, 15.353 hours/ns, 18.093 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.004 | 55.004 | 55.004 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058537 | 0.058537 | 0.058537 | 0.0 | 0.11 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.16828 | 0.16828 | 0.16828 | 0.0 | 0.30 Other | | 0.03936 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320550.0 ave 320550 max 320550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320550 Ave neighs/atom = 80.137500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.983904678679, Press = -2.24743694278993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13106.4 -13106.4 -13265.198 -13265.198 307.20608 307.20608 68146.56 68146.56 -726.47937 -726.47937 23000 -13107.886 -13107.886 -13270.096 -13270.096 313.80641 313.80641 67907.624 67907.624 1202.6804 1202.6804 Loop time of 53.648 on 1 procs for 1000 steps with 4000 atoms Performance: 1.610 ns/day, 14.902 hours/ns, 18.640 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.423 | 53.423 | 53.423 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038318 | 0.038318 | 0.038318 | 0.0 | 0.07 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16755 | 0.16755 | 0.16755 | 0.0 | 0.31 Other | | 0.01933 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320186.0 ave 320186 max 320186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320186 Ave neighs/atom = 80.046500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.038259137958, Press = 0.466255719195588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13107.886 -13107.886 -13270.096 -13270.096 313.80641 313.80641 67907.624 67907.624 1202.6804 1202.6804 24000 -13102.585 -13102.585 -13263.99 -13263.99 312.24876 312.24876 68171.404 68171.404 -859.54521 -859.54521 Loop time of 55.7979 on 1 procs for 1000 steps with 4000 atoms Performance: 1.548 ns/day, 15.499 hours/ns, 17.922 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.542 | 55.542 | 55.542 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03814 | 0.03814 | 0.03814 | 0.0 | 0.07 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.17864 | 0.17864 | 0.17864 | 0.0 | 0.32 Other | | 0.03912 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320894.0 ave 320894 max 320894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320894 Ave neighs/atom = 80.223500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.93815407488, Press = 0.0900136898163289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13102.585 -13102.585 -13263.99 -13263.99 312.24876 312.24876 68171.404 68171.404 -859.54521 -859.54521 25000 -13107.204 -13107.204 -13271.001 -13271.001 316.87706 316.87706 67974.545 67974.545 518.41072 518.41072 Loop time of 53.5443 on 1 procs for 1000 steps with 4000 atoms Performance: 1.614 ns/day, 14.873 hours/ns, 18.676 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.28 | 53.28 | 53.28 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058122 | 0.058122 | 0.058122 | 0.0 | 0.11 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.18709 | 0.18709 | 0.18709 | 0.0 | 0.35 Other | | 0.01904 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320292.0 ave 320292 max 320292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320292 Ave neighs/atom = 80.073000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.901768671316, Press = -0.566277144045338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13107.204 -13107.204 -13271.001 -13271.001 316.87706 316.87706 67974.545 67974.545 518.41072 518.41072 26000 -13098.219 -13098.219 -13263.747 -13263.747 320.22486 320.22486 68095.277 68095.277 -83.735302 -83.735302 Loop time of 51.6156 on 1 procs for 1000 steps with 4000 atoms Performance: 1.674 ns/day, 14.338 hours/ns, 19.374 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.344 | 51.344 | 51.344 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039817 | 0.039817 | 0.039817 | 0.0 | 0.08 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.21191 | 0.21191 | 0.21191 | 0.0 | 0.41 Other | | 0.01971 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320520.0 ave 320520 max 320520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320520 Ave neighs/atom = 80.130000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.016953177715, Press = 0.60439678330559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13098.219 -13098.219 -13263.747 -13263.747 320.22486 320.22486 68095.277 68095.277 -83.735302 -83.735302 27000 -13103.981 -13103.981 -13264.755 -13264.755 311.02849 311.02849 68110.836 68110.836 -377.99606 -377.99606 Loop time of 50.3155 on 1 procs for 1000 steps with 4000 atoms Performance: 1.717 ns/day, 13.977 hours/ns, 19.875 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.065 | 50.065 | 50.065 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038054 | 0.038054 | 0.038054 | 0.0 | 0.08 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.19191 | 0.19191 | 0.19191 | 0.0 | 0.38 Other | | 0.02031 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320424.0 ave 320424 max 320424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320424 Ave neighs/atom = 80.106000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.04910507545, Press = -0.929210561924224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13103.981 -13103.981 -13264.755 -13264.755 311.02849 311.02849 68110.836 68110.836 -377.99606 -377.99606 28000 -13106.59 -13106.59 -13267.4 -13267.4 311.09703 311.09703 67840.319 67840.319 2076.4774 2076.4774 Loop time of 51.0681 on 1 procs for 1000 steps with 4000 atoms Performance: 1.692 ns/day, 14.186 hours/ns, 19.582 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.783 | 50.783 | 50.783 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058344 | 0.058344 | 0.058344 | 0.0 | 0.11 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.20804 | 0.20804 | 0.20804 | 0.0 | 0.41 Other | | 0.01907 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320308.0 ave 320308 max 320308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320308 Ave neighs/atom = 80.077000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.067917136967, Press = 1.29254662146034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13106.59 -13106.59 -13267.4 -13267.4 311.09703 311.09703 67840.319 67840.319 2076.4774 2076.4774 29000 -13103.619 -13103.619 -13264.764 -13264.764 311.74688 311.74688 68224.983 68224.983 -1444.6702 -1444.6702 Loop time of 52.189 on 1 procs for 1000 steps with 4000 atoms Performance: 1.656 ns/day, 14.497 hours/ns, 19.161 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.963 | 51.963 | 51.963 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038437 | 0.038437 | 0.038437 | 0.0 | 0.07 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16879 | 0.16879 | 0.16879 | 0.0 | 0.32 Other | | 0.01922 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321086.0 ave 321086 max 321086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321086 Ave neighs/atom = 80.271500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.102083846571, Press = 0.617587422181485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13103.619 -13103.619 -13264.764 -13264.764 311.74688 311.74688 68224.983 68224.983 -1444.6702 -1444.6702 30000 -13103.038 -13103.038 -13267.227 -13267.227 317.63361 317.63361 68013.735 68013.735 445.91369 445.91369 Loop time of 50.928 on 1 procs for 1000 steps with 4000 atoms Performance: 1.697 ns/day, 14.147 hours/ns, 19.636 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.647 | 50.647 | 50.647 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037954 | 0.037954 | 0.037954 | 0.0 | 0.07 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.20346 | 0.20346 | 0.20346 | 0.0 | 0.40 Other | | 0.03928 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320114.0 ave 320114 max 320114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320114 Ave neighs/atom = 80.028500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.118823428839, Press = -0.792513802200215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13103.038 -13103.038 -13267.227 -13267.227 317.63361 317.63361 68013.735 68013.735 445.91369 445.91369 31000 -13104.437 -13104.437 -13268.478 -13268.478 317.34903 317.34903 68050.335 68050.335 -71.495257 -71.495257 Loop time of 51.2178 on 1 procs for 1000 steps with 4000 atoms Performance: 1.687 ns/day, 14.227 hours/ns, 19.524 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.992 | 50.992 | 50.992 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03845 | 0.03845 | 0.03845 | 0.0 | 0.08 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16792 | 0.16792 | 0.16792 | 0.0 | 0.33 Other | | 0.01908 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320734.0 ave 320734 max 320734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320734 Ave neighs/atom = 80.183500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.192627793745, Press = 0.76552732252778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13104.437 -13104.437 -13268.478 -13268.478 317.34903 317.34903 68050.335 68050.335 -71.495257 -71.495257 32000 -13101.023 -13101.023 -13266.651 -13266.651 320.41831 320.41831 68148.477 68148.477 -840.70292 -840.70292 Loop time of 52.5717 on 1 procs for 1000 steps with 4000 atoms Performance: 1.643 ns/day, 14.603 hours/ns, 19.022 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.335 | 52.335 | 52.335 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038278 | 0.038278 | 0.038278 | 0.0 | 0.07 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.17913 | 0.17913 | 0.17913 | 0.0 | 0.34 Other | | 0.01961 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320288.0 ave 320288 max 320288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320288 Ave neighs/atom = 80.072000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.203757873918, Press = -0.486176472176303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13101.023 -13101.023 -13266.651 -13266.651 320.41831 320.41831 68148.477 68148.477 -840.70292 -840.70292 33000 -13099.633 -13099.633 -13265.062 -13265.062 320.03315 320.03315 68043.945 68043.945 438.9142 438.9142 Loop time of 50.5605 on 1 procs for 1000 steps with 4000 atoms Performance: 1.709 ns/day, 14.045 hours/ns, 19.778 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.276 | 50.276 | 50.276 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038136 | 0.038136 | 0.038136 | 0.0 | 0.08 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.20734 | 0.20734 | 0.20734 | 0.0 | 0.41 Other | | 0.03925 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320328.0 ave 320328 max 320328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320328 Ave neighs/atom = 80.082000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.206706146118, Press = -0.24755980410153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13099.633 -13099.633 -13265.062 -13265.062 320.03315 320.03315 68043.945 68043.945 438.9142 438.9142 34000 -13103.635 -13103.635 -13264.825 -13264.825 311.83439 311.83439 68163.398 68163.398 -883.49055 -883.49055 Loop time of 47.7428 on 1 procs for 1000 steps with 4000 atoms Performance: 1.810 ns/day, 13.262 hours/ns, 20.946 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.517 | 47.517 | 47.517 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038225 | 0.038225 | 0.038225 | 0.0 | 0.08 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.16794 | 0.16794 | 0.16794 | 0.0 | 0.35 Other | | 0.01921 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320532.0 ave 320532 max 320532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320532 Ave neighs/atom = 80.133000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.160905930772, Press = 0.739120627053284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13103.635 -13103.635 -13264.825 -13264.825 311.83439 311.83439 68163.398 68163.398 -883.49055 -883.49055 35000 -13104.507 -13104.507 -13267.702 -13267.702 315.71092 315.71092 67994.726 67994.726 562.05045 562.05045 Loop time of 44.5763 on 1 procs for 1000 steps with 4000 atoms Performance: 1.938 ns/day, 12.382 hours/ns, 22.433 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.333 | 44.333 | 44.333 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037742 | 0.037742 | 0.037742 | 0.0 | 0.08 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.1864 | 0.1864 | 0.1864 | 0.0 | 0.42 Other | | 0.0189 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320124.0 ave 320124 max 320124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320124 Ave neighs/atom = 80.031000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.141808594967, Press = -1.87558092808209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13104.507 -13104.507 -13267.702 -13267.702 315.71092 315.71092 67994.726 67994.726 562.05045 562.05045 36000 -13108.089 -13108.089 -13266.534 -13266.534 306.52151 306.52151 68008.81 68008.81 470.29122 470.29122 Loop time of 44.4503 on 1 procs for 1000 steps with 4000 atoms Performance: 1.944 ns/day, 12.347 hours/ns, 22.497 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.228 | 44.228 | 44.228 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037606 | 0.037606 | 0.037606 | 0.0 | 0.08 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.16556 | 0.16556 | 0.16556 | 0.0 | 0.37 Other | | 0.01882 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320638.0 ave 320638 max 320638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320638 Ave neighs/atom = 80.159500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.107625475703, Press = 1.26649427266937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13108.089 -13108.089 -13266.534 -13266.534 306.52151 306.52151 68008.81 68008.81 470.29122 470.29122 37000 -13102.86 -13102.86 -13264.874 -13264.874 313.42684 313.42684 68136.788 68136.788 -595.40121 -595.40121 Loop time of 44.704 on 1 procs for 1000 steps with 4000 atoms Performance: 1.933 ns/day, 12.418 hours/ns, 22.369 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.48 | 44.48 | 44.48 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037592 | 0.037592 | 0.037592 | 0.0 | 0.08 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.16759 | 0.16759 | 0.16759 | 0.0 | 0.37 Other | | 0.01893 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320658.0 ave 320658 max 320658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320658 Ave neighs/atom = 80.164500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.0947927362, Press = -0.352132008116727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13102.86 -13102.86 -13264.874 -13264.874 313.42684 313.42684 68136.788 68136.788 -595.40121 -595.40121 38000 -13098.636 -13098.636 -13261.878 -13261.878 315.80182 315.80182 68026.209 68026.209 800.66353 800.66353 Loop time of 44.3345 on 1 procs for 1000 steps with 4000 atoms Performance: 1.949 ns/day, 12.315 hours/ns, 22.556 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.111 | 44.111 | 44.111 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037412 | 0.037412 | 0.037412 | 0.0 | 0.08 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.16687 | 0.16687 | 0.16687 | 0.0 | 0.38 Other | | 0.0188 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320320.0 ave 320320 max 320320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320320 Ave neighs/atom = 80.080000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 68070.9037520025 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0