# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.613315671682358*${_u_distance} variable latticeconst_converted equal 3.613315671682358*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61331567168236 Lattice spacing in x,y,z = 3.6133157 3.6133157 3.6133157 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133157 36.133157 36.133157) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_JeongParkDo_2018_PdCu__MO_353393547686_000 pair_coeff * * Cu #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47175.6305927869 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6305927869/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6305927869/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47175.6305927869/(1*1*${_u_distance}) variable V0_metal equal 47175.6305927869/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47175.6305927869*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47175.6305927869 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 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 -13998.129 -13998.129 -14160 -14160 313.15 313.15 47175.631 47175.631 3664.9605 3664.9605 1000 -13827.921 -13827.921 -13993.569 -13993.569 320.45756 320.45756 48028.204 48028.204 -1241.1996 -1241.1996 Loop time of 77.3578 on 1 procs for 1000 steps with 4000 atoms Performance: 1.117 ns/day, 21.488 hours/ns, 12.927 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.999 | 76.999 | 76.999 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058013 | 0.058013 | 0.058013 | 0.0 | 0.07 Output | 5.19e-05 | 5.19e-05 | 5.19e-05 | 0.0 | 0.00 Modify | 0.25866 | 0.25866 | 0.25866 | 0.0 | 0.33 Other | | 0.04211 | | | 0.05 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: 344000.0 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13827.921 -13827.921 -13993.569 -13993.569 320.45756 320.45756 48028.204 48028.204 -1241.1996 -1241.1996 2000 -13839.016 -13839.016 -14001.672 -14001.672 314.66873 314.66873 47992.242 47992.242 -1071.7604 -1071.7604 Loop time of 74.8622 on 1 procs for 1000 steps with 4000 atoms Performance: 1.154 ns/day, 20.795 hours/ns, 13.358 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.543 | 74.543 | 74.543 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078684 | 0.078684 | 0.078684 | 0.0 | 0.11 Output | 5.14e-05 | 5.14e-05 | 5.14e-05 | 0.0 | 0.00 Modify | 0.22084 | 0.22084 | 0.22084 | 0.0 | 0.29 Other | | 0.01941 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343472.0 ave 343472 max 343472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343472 Ave neighs/atom = 85.868000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13839.016 -13839.016 -14001.672 -14001.672 314.66873 314.66873 47992.242 47992.242 -1071.7604 -1071.7604 3000 -13835.771 -13835.771 -14001.546 -14001.546 320.70365 320.70365 47954.874 47954.874 240.85463 240.85463 Loop time of 75.7724 on 1 procs for 1000 steps with 4000 atoms Performance: 1.140 ns/day, 21.048 hours/ns, 13.197 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.526 | 75.526 | 75.526 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038427 | 0.038427 | 0.038427 | 0.0 | 0.05 Output | 4.98e-05 | 4.98e-05 | 4.98e-05 | 0.0 | 0.00 Modify | 0.17794 | 0.17794 | 0.17794 | 0.0 | 0.23 Other | | 0.02954 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343480.0 ave 343480 max 343480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343480 Ave neighs/atom = 85.870000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13835.771 -13835.771 -14001.546 -14001.546 320.70365 320.70365 47954.874 47954.874 240.85463 240.85463 4000 -13835.538 -13835.538 -13997.886 -13997.886 314.07445 314.07445 47999.191 47999.191 -776.20453 -776.20453 Loop time of 75.8198 on 1 procs for 1000 steps with 4000 atoms Performance: 1.140 ns/day, 21.061 hours/ns, 13.189 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.517 | 75.517 | 75.517 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058676 | 0.058676 | 0.058676 | 0.0 | 0.08 Output | 5.35e-05 | 5.35e-05 | 5.35e-05 | 0.0 | 0.00 Modify | 0.22454 | 0.22454 | 0.22454 | 0.0 | 0.30 Other | | 0.01916 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343652.0 ave 343652 max 343652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343652 Ave neighs/atom = 85.913000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13835.538 -13835.538 -13997.886 -13997.886 314.07445 314.07445 47999.191 47999.191 -776.20453 -776.20453 5000 -13839.845 -13839.845 -13996.818 -13996.818 303.67417 303.67417 47969.938 47969.938 163.71553 163.71553 Loop time of 74.7862 on 1 procs for 1000 steps with 4000 atoms Performance: 1.155 ns/day, 20.774 hours/ns, 13.371 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.408 | 74.408 | 74.408 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058189 | 0.058189 | 0.058189 | 0.0 | 0.08 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.30026 | 0.30026 | 0.30026 | 0.0 | 0.40 Other | | 0.01929 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343492.0 ave 343492 max 343492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343492 Ave neighs/atom = 85.873000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.886414952778, Press = -328.47413922086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13839.845 -13839.845 -13996.818 -13996.818 303.67417 303.67417 47969.938 47969.938 163.71553 163.71553 6000 -13832.257 -13832.257 -13998.425 -13998.425 321.46282 321.46282 47949.822 47949.822 792.22421 792.22421 Loop time of 78.0232 on 1 procs for 1000 steps with 4000 atoms Performance: 1.107 ns/day, 21.673 hours/ns, 12.817 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.752 | 77.752 | 77.752 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068086 | 0.068086 | 0.068086 | 0.0 | 0.09 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.18306 | 0.18306 | 0.18306 | 0.0 | 0.23 Other | | 0.01959 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343582.0 ave 343582 max 343582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343582 Ave neighs/atom = 85.895500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.488081580801, Press = -5.77665171531271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13832.257 -13832.257 -13998.425 -13998.425 321.46282 321.46282 47949.822 47949.822 792.22421 792.22421 7000 -13839.916 -13839.916 -13998.644 -13998.644 307.07113 307.07113 47990.871 47990.871 -555.1045 -555.1045 Loop time of 76.2959 on 1 procs for 1000 steps with 4000 atoms Performance: 1.132 ns/day, 21.193 hours/ns, 13.107 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.01 | 76.01 | 76.01 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059664 | 0.059664 | 0.059664 | 0.0 | 0.08 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.20671 | 0.20671 | 0.20671 | 0.0 | 0.27 Other | | 0.01945 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343694.0 ave 343694 max 343694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343694 Ave neighs/atom = 85.923500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.919461733636, Press = 6.33444623402444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13839.916 -13839.916 -13998.644 -13998.644 307.07113 307.07113 47990.871 47990.871 -555.1045 -555.1045 8000 -13838.151 -13838.151 -13998.326 -13998.326 309.87024 309.87024 48025.588 48025.588 -1624.4261 -1624.4261 Loop time of 73.4104 on 1 procs for 1000 steps with 4000 atoms Performance: 1.177 ns/day, 20.392 hours/ns, 13.622 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.111 | 73.111 | 73.111 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03815 | 0.03815 | 0.03815 | 0.0 | 0.05 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.24189 | 0.24189 | 0.24189 | 0.0 | 0.33 Other | | 0.01918 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343474.0 ave 343474 max 343474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343474 Ave neighs/atom = 85.868500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.081594639638, Press = -29.1114050889202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13838.151 -13838.151 -13998.326 -13998.326 309.87024 309.87024 48025.588 48025.588 -1624.4261 -1624.4261 9000 -13831.938 -13831.938 -13994.099 -13994.099 313.71148 313.71148 47901.848 47901.848 2548.8758 2548.8758 Loop time of 78.1538 on 1 procs for 1000 steps with 4000 atoms Performance: 1.106 ns/day, 21.709 hours/ns, 12.795 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.8 | 77.8 | 77.8 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039768 | 0.039768 | 0.039768 | 0.0 | 0.05 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.25456 | 0.25456 | 0.25456 | 0.0 | 0.33 Other | | 0.05952 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343508.0 ave 343508 max 343508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343508 Ave neighs/atom = 85.877000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.44585584741, Press = -2.21842525282504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13831.938 -13831.938 -13994.099 -13994.099 313.71148 313.71148 47901.848 47901.848 2548.8758 2548.8758 10000 -13838.576 -13838.576 -13999.095 -13999.095 310.53422 310.53422 47969.812 47969.812 -35.985295 -35.985295 Loop time of 78.1206 on 1 procs for 1000 steps with 4000 atoms Performance: 1.106 ns/day, 21.700 hours/ns, 12.801 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.813 | 77.813 | 77.813 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058816 | 0.058816 | 0.058816 | 0.0 | 0.08 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.22949 | 0.22949 | 0.22949 | 0.0 | 0.29 Other | | 0.01944 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343698.0 ave 343698 max 343698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343698 Ave neighs/atom = 85.924500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.656549760932, Press = 1.43524965424567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13838.576 -13838.576 -13999.095 -13999.095 310.53422 310.53422 47969.812 47969.812 -35.985295 -35.985295 11000 -13834.684 -13834.684 -13995.175 -13995.175 310.48067 310.48067 48005.273 48005.273 -661.77824 -661.77824 Loop time of 73.1646 on 1 procs for 1000 steps with 4000 atoms Performance: 1.181 ns/day, 20.323 hours/ns, 13.668 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.945 | 72.945 | 72.945 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038236 | 0.038236 | 0.038236 | 0.0 | 0.05 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.16194 | 0.16194 | 0.16194 | 0.0 | 0.22 Other | | 0.01948 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343610.0 ave 343610 max 343610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343610 Ave neighs/atom = 85.902500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.703448045684, Press = -4.67236667396344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13834.684 -13834.684 -13995.175 -13995.175 310.48067 310.48067 48005.273 48005.273 -661.77824 -661.77824 12000 -13835.881 -13835.881 -13996.984 -13996.984 311.66348 311.66348 47956.406 47956.406 522.53011 522.53011 Loop time of 74.8594 on 1 procs for 1000 steps with 4000 atoms Performance: 1.154 ns/day, 20.794 hours/ns, 13.358 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.575 | 74.575 | 74.575 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041709 | 0.041709 | 0.041709 | 0.0 | 0.06 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.22353 | 0.22353 | 0.22353 | 0.0 | 0.30 Other | | 0.01959 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343488.0 ave 343488 max 343488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343488 Ave neighs/atom = 85.872000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.382546326563, Press = -4.99230257906475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13835.881 -13835.881 -13996.984 -13996.984 311.66348 311.66348 47956.406 47956.406 522.53011 522.53011 13000 -13837.725 -13837.725 -13999.182 -13999.182 312.3502 312.3502 47966.989 47966.989 33.883398 33.883398 Loop time of 76.5757 on 1 procs for 1000 steps with 4000 atoms Performance: 1.128 ns/day, 21.271 hours/ns, 13.059 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.302 | 76.302 | 76.302 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039547 | 0.039547 | 0.039547 | 0.0 | 0.05 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.21488 | 0.21488 | 0.21488 | 0.0 | 0.28 Other | | 0.01952 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343580.0 ave 343580 max 343580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343580 Ave neighs/atom = 85.895000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.375024169965, Press = 1.05311780542128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13837.725 -13837.725 -13999.182 -13999.182 312.3502 312.3502 47966.989 47966.989 33.883398 33.883398 14000 -13835.232 -13835.232 -13995.33 -13995.33 309.71955 309.71955 48021.591 48021.591 -1005.0142 -1005.0142 Loop time of 79.5693 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.103 hours/ns, 12.568 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.283 | 79.283 | 79.283 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044196 | 0.044196 | 0.044196 | 0.0 | 0.06 Output | 2.61e-05 | 2.61e-05 | 2.61e-05 | 0.0 | 0.00 Modify | 0.22131 | 0.22131 | 0.22131 | 0.0 | 0.28 Other | | 0.02059 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343632.0 ave 343632 max 343632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343632 Ave neighs/atom = 85.908000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.498066703518, Press = -4.34659688361119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13835.232 -13835.232 -13995.33 -13995.33 309.71955 309.71955 48021.591 48021.591 -1005.0142 -1005.0142 15000 -13833.781 -13833.781 -13994.136 -13994.136 310.21715 310.21715 47931.87 47931.87 1709.944 1709.944 Loop time of 79.9301 on 1 procs for 1000 steps with 4000 atoms Performance: 1.081 ns/day, 22.203 hours/ns, 12.511 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.633 | 79.633 | 79.633 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068894 | 0.068894 | 0.068894 | 0.0 | 0.09 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.18147 | 0.18147 | 0.18147 | 0.0 | 0.23 Other | | 0.04695 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343500.0 ave 343500 max 343500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343500 Ave neighs/atom = 85.875000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.710835874832, Press = -5.74958646915326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13833.781 -13833.781 -13994.136 -13994.136 310.21715 310.21715 47931.87 47931.87 1709.944 1709.944 16000 -13833.339 -13833.339 -13995.928 -13995.928 314.54002 314.54002 47968.869 47968.869 485.76569 485.76569 Loop time of 73.9024 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.528 hours/ns, 13.531 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.621 | 73.621 | 73.621 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038372 | 0.038372 | 0.038372 | 0.0 | 0.05 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.22352 | 0.22352 | 0.22352 | 0.0 | 0.30 Other | | 0.01929 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343670.0 ave 343670 max 343670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343670 Ave neighs/atom = 85.917500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.679398855548, Press = 3.09778827927232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13833.339 -13833.339 -13995.928 -13995.928 314.54002 314.54002 47968.869 47968.869 485.76569 485.76569 17000 -13839.371 -13839.371 -13998.842 -13998.842 308.50876 308.50876 48011.51 48011.51 -1220.3708 -1220.3708 Loop time of 73.9357 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.538 hours/ns, 13.525 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.7 | 73.7 | 73.7 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043795 | 0.043795 | 0.043795 | 0.0 | 0.06 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.16732 | 0.16732 | 0.16732 | 0.0 | 0.23 Other | | 0.02423 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343678.0 ave 343678 max 343678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343678 Ave neighs/atom = 85.919500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.702146417911, Press = -3.0427854928482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13839.371 -13839.371 -13998.842 -13998.842 308.50876 308.50876 48011.51 48011.51 -1220.3708 -1220.3708 18000 -13833.543 -13833.543 -13999.236 -13999.236 320.54509 320.54509 47967.753 47967.753 111.47014 111.47014 Loop time of 69.9583 on 1 procs for 1000 steps with 4000 atoms Performance: 1.235 ns/day, 19.433 hours/ns, 14.294 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.682 | 69.682 | 69.682 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058608 | 0.058608 | 0.058608 | 0.0 | 0.08 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.19811 | 0.19811 | 0.19811 | 0.0 | 0.28 Other | | 0.01941 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343518.0 ave 343518 max 343518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343518 Ave neighs/atom = 85.879500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.797538106067, Press = -2.56814560072609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13833.543 -13833.543 -13999.236 -13999.236 320.54509 320.54509 47967.753 47967.753 111.47014 111.47014 19000 -13837.551 -13837.551 -14000.476 -14000.476 315.1897 315.1897 47957.487 47957.487 228.88168 228.88168 Loop time of 67.4355 on 1 procs for 1000 steps with 4000 atoms Performance: 1.281 ns/day, 18.732 hours/ns, 14.829 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.105 | 67.105 | 67.105 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038134 | 0.038134 | 0.038134 | 0.0 | 0.06 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.27272 | 0.27272 | 0.27272 | 0.0 | 0.40 Other | | 0.01925 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343546.0 ave 343546 max 343546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343546 Ave neighs/atom = 85.886500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.869760705444, Press = -0.305420761170408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13837.551 -13837.551 -14000.476 -14000.476 315.1897 315.1897 47957.487 47957.487 228.88168 228.88168 20000 -13833.821 -13833.821 -13997.735 -13997.735 317.10327 317.10327 47991.284 47991.284 -419.85517 -419.85517 Loop time of 60.646 on 1 procs for 1000 steps with 4000 atoms Performance: 1.425 ns/day, 16.846 hours/ns, 16.489 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.425 | 60.425 | 60.425 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038069 | 0.038069 | 0.038069 | 0.0 | 0.06 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.16316 | 0.16316 | 0.16316 | 0.0 | 0.27 Other | | 0.01935 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343582.0 ave 343582 max 343582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343582 Ave neighs/atom = 85.895500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.859543777522, Press = -0.757797038386894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13833.821 -13833.821 -13997.735 -13997.735 317.10327 317.10327 47991.284 47991.284 -419.85517 -419.85517 21000 -13837.625 -13837.625 -13996.405 -13996.405 307.17177 307.17177 48000.664 48000.664 -588.93815 -588.93815 Loop time of 64.9456 on 1 procs for 1000 steps with 4000 atoms Performance: 1.330 ns/day, 18.040 hours/ns, 15.398 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.699 | 64.699 | 64.699 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03887 | 0.03887 | 0.03887 | 0.0 | 0.06 Output | 6.62e-05 | 6.62e-05 | 6.62e-05 | 0.0 | 0.00 Modify | 0.18773 | 0.18773 | 0.18773 | 0.0 | 0.29 Other | | 0.01951 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343598.0 ave 343598 max 343598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343598 Ave neighs/atom = 85.899500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.68645159979, Press = -2.31248011831136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13837.625 -13837.625 -13996.405 -13996.405 307.17177 307.17177 48000.664 48000.664 -588.93815 -588.93815 22000 -13836.257 -13836.257 -14002.184 -14002.184 320.99695 320.99695 47918.491 47918.491 1289.4519 1289.4519 Loop time of 58.5921 on 1 procs for 1000 steps with 4000 atoms Performance: 1.475 ns/day, 16.276 hours/ns, 17.067 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.352 | 58.352 | 58.352 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038181 | 0.038181 | 0.038181 | 0.0 | 0.07 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.18264 | 0.18264 | 0.18264 | 0.0 | 0.31 Other | | 0.01921 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343482.0 ave 343482 max 343482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343482 Ave neighs/atom = 85.870500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.649019744301, Press = -2.72694697402812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13836.257 -13836.257 -14002.184 -14002.184 320.99695 320.99695 47918.491 47918.491 1289.4519 1289.4519 23000 -13832.872 -13832.872 -13996.703 -13996.703 316.94208 316.94208 47975.335 47975.335 183.0187 183.0187 Loop time of 58.3009 on 1 procs for 1000 steps with 4000 atoms Performance: 1.482 ns/day, 16.195 hours/ns, 17.152 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.068 | 58.068 | 58.068 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038345 | 0.038345 | 0.038345 | 0.0 | 0.07 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.1754 | 0.1754 | 0.1754 | 0.0 | 0.30 Other | | 0.0194 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343636.0 ave 343636 max 343636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343636 Ave neighs/atom = 85.909000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.615726201605, Press = 2.48533476550945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13832.872 -13832.872 -13996.703 -13996.703 316.94208 316.94208 47975.335 47975.335 183.0187 183.0187 24000 -13835.309 -13835.309 -13997.505 -13997.505 313.77928 313.77928 48015.545 48015.545 -1121.7173 -1121.7173 Loop time of 57.3496 on 1 procs for 1000 steps with 4000 atoms Performance: 1.507 ns/day, 15.930 hours/ns, 17.437 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.093 | 57.093 | 57.093 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038386 | 0.038386 | 0.038386 | 0.0 | 0.07 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.19872 | 0.19872 | 0.19872 | 0.0 | 0.35 Other | | 0.0194 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343520.0 ave 343520 max 343520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343520 Ave neighs/atom = 85.880000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.63293238473, Press = -2.31102061783618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13835.309 -13835.309 -13997.505 -13997.505 313.77928 313.77928 48015.545 48015.545 -1121.7173 -1121.7173 25000 -13836.778 -13836.778 -13996.749 -13996.749 309.47514 309.47514 47957.191 47957.191 431.54801 431.54801 Loop time of 58.5324 on 1 procs for 1000 steps with 4000 atoms Performance: 1.476 ns/day, 16.259 hours/ns, 17.085 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.31 | 58.31 | 58.31 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03833 | 0.03833 | 0.03833 | 0.0 | 0.07 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.16472 | 0.16472 | 0.16472 | 0.0 | 0.28 Other | | 0.01947 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343462.0 ave 343462 max 343462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343462 Ave neighs/atom = 85.865500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.597839504068, Press = -1.91288115338815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13836.778 -13836.778 -13996.749 -13996.749 309.47514 309.47514 47957.191 47957.191 431.54801 431.54801 26000 -13835.414 -13835.414 -13996.121 -13996.121 310.89886 310.89886 47954.619 47954.619 719.44383 719.44383 Loop time of 57.9031 on 1 procs for 1000 steps with 4000 atoms Performance: 1.492 ns/day, 16.084 hours/ns, 17.270 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.675 | 57.675 | 57.675 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038497 | 0.038497 | 0.038497 | 0.0 | 0.07 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.16983 | 0.16983 | 0.16983 | 0.0 | 0.29 Other | | 0.01948 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343748.0 ave 343748 max 343748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343748 Ave neighs/atom = 85.937000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.663529969949, Press = -0.0312394772918264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13835.414 -13835.414 -13996.121 -13996.121 310.89886 310.89886 47954.619 47954.619 719.44383 719.44383 27000 -13834.758 -13834.758 -13997.536 -13997.536 314.90495 314.90495 48007.832 48007.832 -940.72245 -940.72245 Loop time of 58.1001 on 1 procs for 1000 steps with 4000 atoms Performance: 1.487 ns/day, 16.139 hours/ns, 17.212 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.879 | 57.879 | 57.879 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038592 | 0.038592 | 0.038592 | 0.0 | 0.07 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.16333 | 0.16333 | 0.16333 | 0.0 | 0.28 Other | | 0.01945 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343650.0 ave 343650 max 343650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343650 Ave neighs/atom = 85.912500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.599333347026, Press = -1.69490050228304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13834.758 -13834.758 -13997.536 -13997.536 314.90495 314.90495 48007.832 48007.832 -940.72245 -940.72245 28000 -13841.448 -13841.448 -14003.412 -14003.412 313.33016 313.33016 47915.104 47915.104 1088.3101 1088.3101 Loop time of 58.9313 on 1 procs for 1000 steps with 4000 atoms Performance: 1.466 ns/day, 16.370 hours/ns, 16.969 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.708 | 58.708 | 58.708 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038445 | 0.038445 | 0.038445 | 0.0 | 0.07 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.16537 | 0.16537 | 0.16537 | 0.0 | 0.28 Other | | 0.01983 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343536.0 ave 343536 max 343536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343536 Ave neighs/atom = 85.884000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.506780755543, Press = -2.66749953614457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13841.448 -13841.448 -14003.412 -14003.412 313.33016 313.33016 47915.104 47915.104 1088.3101 1088.3101 29000 -13833.544 -13833.544 -13998.982 -13998.982 320.05037 320.05037 47962.182 47962.182 377.0865 377.0865 Loop time of 58.128 on 1 procs for 1000 steps with 4000 atoms Performance: 1.486 ns/day, 16.147 hours/ns, 17.203 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.887 | 57.887 | 57.887 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038521 | 0.038521 | 0.038521 | 0.0 | 0.07 Output | 4.92e-05 | 4.92e-05 | 4.92e-05 | 0.0 | 0.00 Modify | 0.18265 | 0.18265 | 0.18265 | 0.0 | 0.31 Other | | 0.0194 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343720.0 ave 343720 max 343720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343720 Ave neighs/atom = 85.930000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.434069343759, Press = 1.96587428004913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13833.544 -13833.544 -13998.982 -13998.982 320.05037 320.05037 47962.182 47962.182 377.0865 377.0865 30000 -13839.119 -13839.119 -14001.934 -14001.934 314.97812 314.97812 48012.118 48012.118 -1482.3425 -1482.3425 Loop time of 57.9195 on 1 procs for 1000 steps with 4000 atoms Performance: 1.492 ns/day, 16.089 hours/ns, 17.265 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.669 | 57.669 | 57.669 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038166 | 0.038166 | 0.038166 | 0.0 | 0.07 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.19249 | 0.19249 | 0.19249 | 0.0 | 0.33 Other | | 0.01968 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343572.0 ave 343572 max 343572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343572 Ave neighs/atom = 85.893000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.366919143037, Press = -1.15045590935236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13839.119 -13839.119 -14001.934 -14001.934 314.97812 314.97812 48012.118 48012.118 -1482.3425 -1482.3425 31000 -13835.465 -13835.465 -13998.524 -13998.524 315.44901 315.44901 47938.571 47938.571 1003.1019 1003.1019 Loop time of 57.9457 on 1 procs for 1000 steps with 4000 atoms Performance: 1.491 ns/day, 16.096 hours/ns, 17.258 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.709 | 57.709 | 57.709 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04514 | 0.04514 | 0.04514 | 0.0 | 0.08 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.17222 | 0.17222 | 0.17222 | 0.0 | 0.30 Other | | 0.01927 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343618.0 ave 343618 max 343618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343618 Ave neighs/atom = 85.904500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.425511577955, Press = -1.50123495699572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13835.465 -13835.465 -13998.524 -13998.524 315.44901 315.44901 47938.571 47938.571 1003.1019 1003.1019 32000 -13839.248 -13839.248 -13998.789 -13998.789 308.64203 308.64203 47960.353 47960.353 245.97878 245.97878 Loop time of 57.992 on 1 procs for 1000 steps with 4000 atoms Performance: 1.490 ns/day, 16.109 hours/ns, 17.244 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.761 | 57.761 | 57.761 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03877 | 0.03877 | 0.03877 | 0.0 | 0.07 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.1715 | 0.1715 | 0.1715 | 0.0 | 0.30 Other | | 0.02083 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343718.0 ave 343718 max 343718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343718 Ave neighs/atom = 85.929500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.462962618065, Press = -0.492992959020315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13839.248 -13839.248 -13998.789 -13998.789 308.64203 308.64203 47960.353 47960.353 245.97878 245.97878 33000 -13831.262 -13831.262 -13996.539 -13996.539 319.74024 319.74024 48000.955 48000.955 -673.22746 -673.22746 Loop time of 58.2752 on 1 procs for 1000 steps with 4000 atoms Performance: 1.483 ns/day, 16.188 hours/ns, 17.160 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.032 | 58.032 | 58.032 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060395 | 0.060395 | 0.060395 | 0.0 | 0.10 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.1636 | 0.1636 | 0.1636 | 0.0 | 0.28 Other | | 0.01941 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343644.0 ave 343644 max 343644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343644 Ave neighs/atom = 85.911000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.513804833917, Press = -1.40047910280195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13831.262 -13831.262 -13996.539 -13996.539 319.74024 319.74024 48000.955 48000.955 -673.22746 -673.22746 34000 -13838.176 -13838.176 -13997.524 -13997.524 308.26826 308.26826 47913.293 47913.293 1782.3531 1782.3531 Loop time of 57.5011 on 1 procs for 1000 steps with 4000 atoms Performance: 1.503 ns/day, 15.973 hours/ns, 17.391 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.278 | 57.278 | 57.278 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038176 | 0.038176 | 0.038176 | 0.0 | 0.07 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.16559 | 0.16559 | 0.16559 | 0.0 | 0.29 Other | | 0.01955 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343582.0 ave 343582 max 343582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343582 Ave neighs/atom = 85.895500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.514701276965, Press = -1.75254031841353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13838.176 -13838.176 -13997.524 -13997.524 308.26826 308.26826 47913.293 47913.293 1782.3531 1782.3531 35000 -13836.713 -13836.713 -13998.579 -13998.579 313.14023 313.14023 47970.474 47970.474 120.88987 120.88987 Loop time of 57.0221 on 1 procs for 1000 steps with 4000 atoms Performance: 1.515 ns/day, 15.839 hours/ns, 17.537 timesteps/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.8 | 56.8 | 56.8 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037954 | 0.037954 | 0.037954 | 0.0 | 0.07 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16429 | 0.16429 | 0.16429 | 0.0 | 0.29 Other | | 0.01936 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343632.0 ave 343632 max 343632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343632 Ave neighs/atom = 85.908000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.514787400804, Press = 1.26949630900353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13836.713 -13836.713 -13998.579 -13998.579 313.14023 313.14023 47970.474 47970.474 120.88987 120.88987 36000 -13835.304 -13835.304 -13996.976 -13996.976 312.76387 312.76387 48030.47 48030.47 -1452.3255 -1452.3255 Loop time of 58.815 on 1 procs for 1000 steps with 4000 atoms Performance: 1.469 ns/day, 16.338 hours/ns, 17.002 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.593 | 58.593 | 58.593 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038442 | 0.038442 | 0.038442 | 0.0 | 0.07 Output | 2.65e-05 | 2.65e-05 | 2.65e-05 | 0.0 | 0.00 Modify | 0.16437 | 0.16437 | 0.16437 | 0.0 | 0.28 Other | | 0.01964 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343630.0 ave 343630 max 343630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343630 Ave neighs/atom = 85.907500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.493303609286, Press = -1.39951909633285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13835.304 -13835.304 -13996.976 -13996.976 312.76387 312.76387 48030.47 48030.47 -1452.3255 -1452.3255 37000 -13837.953 -13837.953 -13998.568 -13998.568 310.72149 310.72149 47929.753 47929.753 1156.7323 1156.7323 Loop time of 58.2381 on 1 procs for 1000 steps with 4000 atoms Performance: 1.484 ns/day, 16.177 hours/ns, 17.171 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.986 | 57.986 | 57.986 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038326 | 0.038326 | 0.038326 | 0.0 | 0.07 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.19416 | 0.19416 | 0.19416 | 0.0 | 0.33 Other | | 0.01927 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343464.0 ave 343464 max 343464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343464 Ave neighs/atom = 85.866000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.508627475107, Press = -1.16475109483003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13837.953 -13837.953 -13998.568 -13998.568 310.72149 310.72149 47929.753 47929.753 1156.7323 1156.7323 38000 -13837.358 -13837.358 -13997.566 -13997.566 309.93344 309.93344 47971.999 47971.999 40.875321 40.875321 Loop time of 79.9446 on 1 procs for 1000 steps with 4000 atoms Performance: 1.081 ns/day, 22.207 hours/ns, 12.509 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.561 | 79.561 | 79.561 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059023 | 0.059023 | 0.059023 | 0.0 | 0.07 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.28474 | 0.28474 | 0.28474 | 0.0 | 0.36 Other | | 0.03949 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343640.0 ave 343640 max 343640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343640 Ave neighs/atom = 85.910000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.528939544668, Press = 0.0342416163168774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13837.358 -13837.358 -13997.566 -13997.566 309.93344 309.93344 47971.999 47971.999 40.875321 40.875321 39000 -13836.15 -13836.15 -13996.179 -13996.179 309.58723 309.58723 47985.889 47985.889 -184.53756 -184.53756 Loop time of 84.2092 on 1 procs for 1000 steps with 4000 atoms Performance: 1.026 ns/day, 23.391 hours/ns, 11.875 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.859 | 83.859 | 83.859 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038369 | 0.038369 | 0.038369 | 0.0 | 0.05 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.2924 | 0.2924 | 0.2924 | 0.0 | 0.35 Other | | 0.01953 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343540.0 ave 343540 max 343540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343540 Ave neighs/atom = 85.885000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.531101421985, Press = -1.1598810299095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13836.15 -13836.15 -13996.179 -13996.179 309.58723 309.58723 47985.889 47985.889 -184.53756 -184.53756 40000 -13834.767 -13834.767 -13999.852 -13999.852 319.3697 319.3697 47980.402 47980.402 -288.31847 -288.31847 Loop time of 79.2201 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 22.006 hours/ns, 12.623 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.918 | 78.918 | 78.918 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078601 | 0.078601 | 0.078601 | 0.0 | 0.10 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.20407 | 0.20407 | 0.20407 | 0.0 | 0.26 Other | | 0.01961 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343520.0 ave 343520 max 343520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343520 Ave neighs/atom = 85.880000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.507338643999, Press = -0.847910011584071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13834.767 -13834.767 -13999.852 -13999.852 319.3697 319.3697 47980.402 47980.402 -288.31847 -288.31847 41000 -13835.665 -13835.665 -13998.34 -13998.34 314.7059 314.7059 47957.506 47957.506 403.75272 403.75272 Loop time of 76.9003 on 1 procs for 1000 steps with 4000 atoms Performance: 1.124 ns/day, 21.361 hours/ns, 13.004 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.599 | 76.599 | 76.599 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0785 | 0.0785 | 0.0785 | 0.0 | 0.10 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.20351 | 0.20351 | 0.20351 | 0.0 | 0.26 Other | | 0.0194 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343508.0 ave 343508 max 343508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343508 Ave neighs/atom = 85.877000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.493414401876, Press = -0.410654893968318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13835.665 -13835.665 -13998.34 -13998.34 314.7059 314.7059 47957.506 47957.506 403.75272 403.75272 42000 -13840.863 -13840.863 -13999.884 -13999.884 307.63778 307.63778 47959.684 47959.684 162.78808 162.78808 Loop time of 79.3688 on 1 procs for 1000 steps with 4000 atoms Performance: 1.089 ns/day, 22.047 hours/ns, 12.599 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.026 | 79.026 | 79.026 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038775 | 0.038775 | 0.038775 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.28427 | 0.28427 | 0.28427 | 0.0 | 0.36 Other | | 0.01949 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343580.0 ave 343580 max 343580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343580 Ave neighs/atom = 85.895000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.454503060785, Press = -0.253612820037904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13840.863 -13840.863 -13999.884 -13999.884 307.63778 307.63778 47959.684 47959.684 162.78808 162.78808 43000 -13838.95 -13838.95 -14000.715 -14000.715 312.94563 312.94563 47970.073 47970.073 -180.01022 -180.01022 Loop time of 73.4346 on 1 procs for 1000 steps with 4000 atoms Performance: 1.177 ns/day, 20.398 hours/ns, 13.618 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.15 | 73.15 | 73.15 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059233 | 0.059233 | 0.059233 | 0.0 | 0.08 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.20557 | 0.20557 | 0.20557 | 0.0 | 0.28 Other | | 0.01969 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343558.0 ave 343558 max 343558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343558 Ave neighs/atom = 85.889500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.452387144646, Press = -0.717698680884928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13838.95 -13838.95 -14000.715 -14000.715 312.94563 312.94563 47970.073 47970.073 -180.01022 -180.01022 44000 -13833.925 -13833.925 -13997.19 -13997.19 315.84748 315.84748 48000.572 48000.572 -746.44189 -746.44189 Loop time of 74.3726 on 1 procs for 1000 steps with 4000 atoms Performance: 1.162 ns/day, 20.659 hours/ns, 13.446 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.101 | 74.101 | 74.101 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038235 | 0.038235 | 0.038235 | 0.0 | 0.05 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.18376 | 0.18376 | 0.18376 | 0.0 | 0.25 Other | | 0.04969 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343574.0 ave 343574 max 343574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343574 Ave neighs/atom = 85.893500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.493993134657, Press = -0.557644247373405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13833.925 -13833.925 -13997.19 -13997.19 315.84748 315.84748 48000.572 48000.572 -746.44189 -746.44189 45000 -13835.783 -13835.783 -13999.289 -13999.289 316.31424 316.31424 47970.45 47970.45 -22.624887 -22.624887 Loop time of 74.7903 on 1 procs for 1000 steps with 4000 atoms Performance: 1.155 ns/day, 20.775 hours/ns, 13.371 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.446 | 74.446 | 74.446 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058678 | 0.058678 | 0.058678 | 0.0 | 0.08 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.24539 | 0.24539 | 0.24539 | 0.0 | 0.33 Other | | 0.03988 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343582.0 ave 343582 max 343582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343582 Ave neighs/atom = 85.895500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.509656441087, Press = -2.16875397011308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13835.783 -13835.783 -13999.289 -13999.289 316.31424 316.31424 47970.45 47970.45 -22.624887 -22.624887 46000 -13836.675 -13836.675 -14001.779 -14001.779 319.40471 319.40471 47899.451 47899.451 1771.4762 1771.4762 Loop time of 72.2932 on 1 procs for 1000 steps with 4000 atoms Performance: 1.195 ns/day, 20.081 hours/ns, 13.833 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.971 | 71.971 | 71.971 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038174 | 0.038174 | 0.038174 | 0.0 | 0.05 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.20465 | 0.20465 | 0.20465 | 0.0 | 0.28 Other | | 0.07958 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343598.0 ave 343598 max 343598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343598 Ave neighs/atom = 85.899500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.561232693998, Press = 0.0578759837493828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13836.675 -13836.675 -14001.779 -14001.779 319.40471 319.40471 47899.451 47899.451 1771.4762 1771.4762 47000 -13832.325 -13832.325 -13996.059 -13996.059 316.75372 316.75372 48003.575 48003.575 -672.49055 -672.49055 Loop time of 75.9441 on 1 procs for 1000 steps with 4000 atoms Performance: 1.138 ns/day, 21.096 hours/ns, 13.168 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.58 | 75.58 | 75.58 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064232 | 0.064232 | 0.064232 | 0.0 | 0.08 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.28045 | 0.28045 | 0.28045 | 0.0 | 0.37 Other | | 0.01985 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343746.0 ave 343746 max 343746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343746 Ave neighs/atom = 85.936500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.558406609676, Press = -0.111150330332358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13832.325 -13832.325 -13996.059 -13996.059 316.75372 316.75372 48003.575 48003.575 -672.49055 -672.49055 48000 -13836.427 -13836.427 -14000.075 -14000.075 316.58759 316.58759 47971.34 47971.34 -119.19626 -119.19626 Loop time of 76.4584 on 1 procs for 1000 steps with 4000 atoms Performance: 1.130 ns/day, 21.238 hours/ns, 13.079 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.135 | 76.135 | 76.135 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058724 | 0.058724 | 0.058724 | 0.0 | 0.08 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.24527 | 0.24527 | 0.24527 | 0.0 | 0.32 Other | | 0.01968 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343544.0 ave 343544 max 343544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343544 Ave neighs/atom = 85.886000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.544840498653, Press = -1.11771536303138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13836.427 -13836.427 -14000.075 -14000.075 316.58759 316.58759 47971.34 47971.34 -119.19626 -119.19626 49000 -13839.477 -13839.477 -13999.915 -13999.915 310.37895 310.37895 47937.346 47937.346 753.93366 753.93366 Loop time of 75.2974 on 1 procs for 1000 steps with 4000 atoms Performance: 1.147 ns/day, 20.916 hours/ns, 13.281 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.055 | 75.055 | 75.055 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038469 | 0.038469 | 0.038469 | 0.0 | 0.05 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.18467 | 0.18467 | 0.18467 | 0.0 | 0.25 Other | | 0.01946 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343620.0 ave 343620 max 343620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343620 Ave neighs/atom = 85.905000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.516910895616, Press = -0.418111473721972 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13839.477 -13839.477 -13999.915 -13999.915 310.37895 310.37895 47937.346 47937.346 753.93366 753.93366 50000 -13835.29 -13835.29 -13996.356 -13996.356 311.59202 311.59202 48017.385 48017.385 -1182.9019 -1182.9019 Loop time of 74.3084 on 1 procs for 1000 steps with 4000 atoms Performance: 1.163 ns/day, 20.641 hours/ns, 13.457 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.052 | 74.052 | 74.052 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05343 | 0.05343 | 0.05343 | 0.0 | 0.07 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.18366 | 0.18366 | 0.18366 | 0.0 | 0.25 Other | | 0.01968 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343648.0 ave 343648 max 343648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343648 Ave neighs/atom = 85.912000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.469573381779, Press = -0.0749563344970087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13835.29 -13835.29 -13996.356 -13996.356 311.59202 311.59202 48017.385 48017.385 -1182.9019 -1182.9019 51000 -13837.923 -13837.923 -13998.646 -13998.646 310.92864 310.92864 47984.47 47984.47 -347.11928 -347.11928 Loop time of 70.7739 on 1 procs for 1000 steps with 4000 atoms Performance: 1.221 ns/day, 19.659 hours/ns, 14.130 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.451 | 70.451 | 70.451 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058552 | 0.058552 | 0.058552 | 0.0 | 0.08 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.24474 | 0.24474 | 0.24474 | 0.0 | 0.35 Other | | 0.01971 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343526.0 ave 343526 max 343526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343526 Ave neighs/atom = 85.881500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.441498040103, Press = -2.3269322216212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13837.923 -13837.923 -13998.646 -13998.646 310.92864 310.92864 47984.47 47984.47 -347.11928 -347.11928 52000 -13840.388 -13840.388 -13999.703 -13999.703 308.20644 308.20644 47891.483 47891.483 2119.5963 2119.5963 Loop time of 73.2037 on 1 procs for 1000 steps with 4000 atoms Performance: 1.180 ns/day, 20.334 hours/ns, 13.661 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.879 | 72.879 | 72.879 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039071 | 0.039071 | 0.039071 | 0.0 | 0.05 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.2455 | 0.2455 | 0.2455 | 0.0 | 0.34 Other | | 0.03961 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343554.0 ave 343554 max 343554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343554 Ave neighs/atom = 85.888500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.41700812031, Press = -0.114091321950311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13840.388 -13840.388 -13999.703 -13999.703 308.20644 308.20644 47891.483 47891.483 2119.5963 2119.5963 53000 -13833.28 -13833.28 -13997.067 -13997.067 316.85678 316.85678 47998.015 47998.015 -450.67532 -450.67532 Loop time of 64.3669 on 1 procs for 1000 steps with 4000 atoms Performance: 1.342 ns/day, 17.880 hours/ns, 15.536 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.144 | 64.144 | 64.144 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038782 | 0.038782 | 0.038782 | 0.0 | 0.06 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.16429 | 0.16429 | 0.16429 | 0.0 | 0.26 Other | | 0.01955 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343804.0 ave 343804 max 343804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343804 Ave neighs/atom = 85.951000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.41392490218, Press = 0.0862561499449831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13833.28 -13833.28 -13997.067 -13997.067 316.85678 316.85678 47998.015 47998.015 -450.67532 -450.67532 54000 -13836.656 -13836.656 -13995.765 -13995.765 307.80754 307.80754 47996.127 47996.127 -451.64525 -451.64525 Loop time of 62.6021 on 1 procs for 1000 steps with 4000 atoms Performance: 1.380 ns/day, 17.389 hours/ns, 15.974 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.38 | 62.38 | 62.38 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038349 | 0.038349 | 0.038349 | 0.0 | 0.06 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.16441 | 0.16441 | 0.16441 | 0.0 | 0.26 Other | | 0.01958 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343536.0 ave 343536 max 343536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343536 Ave neighs/atom = 85.884000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.387040236537, Press = -0.780866682913158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13836.656 -13836.656 -13995.765 -13995.765 307.80754 307.80754 47996.127 47996.127 -451.64525 -451.64525 55000 -13839.637 -13839.637 -14000.667 -14000.667 311.52424 311.52424 47935.451 47935.451 790.45028 790.45028 Loop time of 61.9783 on 1 procs for 1000 steps with 4000 atoms Performance: 1.394 ns/day, 17.216 hours/ns, 16.135 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.716 | 61.716 | 61.716 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038622 | 0.038622 | 0.038622 | 0.0 | 0.06 Output | 6.56e-05 | 6.56e-05 | 6.56e-05 | 0.0 | 0.00 Modify | 0.1843 | 0.1843 | 0.1843 | 0.0 | 0.30 Other | | 0.0396 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343568.0 ave 343568 max 343568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343568 Ave neighs/atom = 85.892000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.36877023779, Press = -0.774374210921423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13839.637 -13839.637 -14000.667 -14000.667 311.52424 311.52424 47935.451 47935.451 790.45028 790.45028 56000 -13833.415 -13833.415 -13997.491 -13997.491 317.41538 317.41538 47993.748 47993.748 -417.90566 -417.90566 Loop time of 64.594 on 1 procs for 1000 steps with 4000 atoms Performance: 1.338 ns/day, 17.943 hours/ns, 15.481 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.351 | 64.351 | 64.351 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038609 | 0.038609 | 0.038609 | 0.0 | 0.06 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.18478 | 0.18478 | 0.18478 | 0.0 | 0.29 Other | | 0.01949 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343722.0 ave 343722 max 343722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343722 Ave neighs/atom = 85.930500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.332512913042, Press = -0.200750670468346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13833.415 -13833.415 -13997.491 -13997.491 317.41538 317.41538 47993.748 47993.748 -417.90566 -417.90566 57000 -13842.581 -13842.581 -13997.55 -13997.55 299.79617 299.79617 47966.635 47966.635 63.842708 63.842708 Loop time of 63.4853 on 1 procs for 1000 steps with 4000 atoms Performance: 1.361 ns/day, 17.635 hours/ns, 15.752 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.218 | 63.218 | 63.218 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038612 | 0.038612 | 0.038612 | 0.0 | 0.06 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.20888 | 0.20888 | 0.20888 | 0.0 | 0.33 Other | | 0.01944 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343504.0 ave 343504 max 343504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343504 Ave neighs/atom = 85.876000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.309993090947, Press = -0.917448388100446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13842.581 -13842.581 -13997.55 -13997.55 299.79617 299.79617 47966.635 47966.635 63.842708 63.842708 58000 -13834.956 -13834.956 -13997.359 -13997.359 314.17978 314.17978 47943.813 47943.813 928.418 928.418 Loop time of 61.0198 on 1 procs for 1000 steps with 4000 atoms Performance: 1.416 ns/day, 16.950 hours/ns, 16.388 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.788 | 60.788 | 60.788 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038127 | 0.038127 | 0.038127 | 0.0 | 0.06 Output | 5.33e-05 | 5.33e-05 | 5.33e-05 | 0.0 | 0.00 Modify | 0.17384 | 0.17384 | 0.17384 | 0.0 | 0.28 Other | | 0.01951 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343528.0 ave 343528 max 343528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343528 Ave neighs/atom = 85.882000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.270625281981, Press = -0.839806599840886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13834.956 -13834.956 -13997.359 -13997.359 314.17978 314.17978 47943.813 47943.813 928.418 928.418 59000 -13840.786 -13840.786 -13999.258 -13999.258 306.57421 306.57421 47969.766 47969.766 -138.73069 -138.73069 Loop time of 61.6663 on 1 procs for 1000 steps with 4000 atoms Performance: 1.401 ns/day, 17.130 hours/ns, 16.216 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.443 | 61.443 | 61.443 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038751 | 0.038751 | 0.038751 | 0.0 | 0.06 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16488 | 0.16488 | 0.16488 | 0.0 | 0.27 Other | | 0.01986 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343774.0 ave 343774 max 343774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343774 Ave neighs/atom = 85.943500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 47973.1457958943 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0