# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8510001525282864*${_u_distance} variable latticeconst_converted equal 2.8510001525282864*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85100015252829 Lattice spacing in x,y,z = 2.8510002 2.8510002 2.8510002 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.510002 28.510002 28.510002) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_AsadiZaeemNouranian_2015_Fe__MO_492310898779_000 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23173.504770342 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.504770342/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.504770342/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.504770342/(1*1*${_u_distance}) variable V0_metal equal 23173.504770342/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23173.504770342*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23173.504770342 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8493.9163 -8493.9163 -8579.9993 -8579.9993 333.15 333.15 23173.505 23173.505 3967.7675 3967.7675 1000 -8403.7286 -8403.7286 -8489.8359 -8489.8359 333.24453 333.24453 23447.443 23447.443 -2746.5663 -2746.5663 Loop time of 41.136 on 1 procs for 1000 steps with 2000 atoms Performance: 2.100 ns/day, 11.427 hours/ns, 24.310 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.019 | 41.019 | 41.019 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02493 | 0.02493 | 0.02493 | 0.0 | 0.06 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.081898 | 0.081898 | 0.081898 | 0.0 | 0.20 Other | | 0.01031 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8403.7286 -8403.7286 -8489.8359 -8489.8359 333.24453 333.24453 23447.443 23447.443 -2746.5663 -2746.5663 2000 -8403.715 -8403.715 -8487.6913 -8487.6913 324.99667 324.99667 23387.091 23387.091 1591.3564 1591.3564 Loop time of 40.4383 on 1 procs for 1000 steps with 2000 atoms Performance: 2.137 ns/day, 11.233 hours/ns, 24.729 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.302 | 40.302 | 40.302 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02484 | 0.02484 | 0.02484 | 0.0 | 0.06 Output | 4.06e-05 | 4.06e-05 | 4.06e-05 | 0.0 | 0.00 Modify | 0.10138 | 0.10138 | 0.10138 | 0.0 | 0.25 Other | | 0.01031 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128444.0 ave 128444 max 128444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128444 Ave neighs/atom = 64.222000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8403.715 -8403.715 -8487.6913 -8487.6913 324.99667 324.99667 23387.091 23387.091 1591.3564 1591.3564 3000 -8404.8274 -8404.8274 -8491.7737 -8491.7737 336.4914 336.4914 23411.793 23411.793 -405.02792 -405.02792 Loop time of 43.2041 on 1 procs for 1000 steps with 2000 atoms Performance: 2.000 ns/day, 12.001 hours/ns, 23.146 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.06 | 43.06 | 43.06 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025179 | 0.025179 | 0.025179 | 0.0 | 0.06 Output | 3.93e-05 | 3.93e-05 | 3.93e-05 | 0.0 | 0.00 Modify | 0.088363 | 0.088363 | 0.088363 | 0.0 | 0.20 Other | | 0.03062 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4113.00 ave 4113 max 4113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128480.0 ave 128480 max 128480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128480 Ave neighs/atom = 64.240000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8404.8274 -8404.8274 -8491.7737 -8491.7737 336.4914 336.4914 23411.793 23411.793 -405.02792 -405.02792 4000 -8403.0026 -8403.0026 -8489.3718 -8489.3718 334.25761 334.25761 23421.335 23421.335 -661.63279 -661.63279 Loop time of 41.5868 on 1 procs for 1000 steps with 2000 atoms Performance: 2.078 ns/day, 11.552 hours/ns, 24.046 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.43 | 41.43 | 41.43 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024945 | 0.024945 | 0.024945 | 0.0 | 0.06 Output | 3.92e-05 | 3.92e-05 | 3.92e-05 | 0.0 | 0.00 Modify | 0.10143 | 0.10143 | 0.10143 | 0.0 | 0.24 Other | | 0.03039 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128340.0 ave 128340 max 128340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128340 Ave neighs/atom = 64.170000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8403.0026 -8403.0026 -8489.3718 -8489.3718 334.25761 334.25761 23421.335 23421.335 -661.63279 -661.63279 5000 -8405.7533 -8405.7533 -8490.7394 -8490.7394 328.90509 328.90509 23388.57 23388.57 1313.6973 1313.6973 Loop time of 43.975 on 1 procs for 1000 steps with 2000 atoms Performance: 1.965 ns/day, 12.215 hours/ns, 22.740 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.827 | 43.827 | 43.827 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0553 | 0.0553 | 0.0553 | 0.0 | 0.13 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.082237 | 0.082237 | 0.082237 | 0.0 | 0.19 Other | | 0.01091 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128412.0 ave 128412 max 128412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128412 Ave neighs/atom = 64.206000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.028943441438, Press = -621.658143313472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8405.7533 -8405.7533 -8490.7394 -8490.7394 328.90509 328.90509 23388.57 23388.57 1313.6973 1313.6973 6000 -8403.8841 -8403.8841 -8490.3271 -8490.3271 334.54364 334.54364 23428.241 23428.241 -1415.2546 -1415.2546 Loop time of 42.3618 on 1 procs for 1000 steps with 2000 atoms Performance: 2.040 ns/day, 11.767 hours/ns, 23.606 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.198 | 42.198 | 42.198 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025627 | 0.025627 | 0.025627 | 0.0 | 0.06 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.10727 | 0.10727 | 0.10727 | 0.0 | 0.25 Other | | 0.03044 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128430.0 ave 128430 max 128430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128430 Ave neighs/atom = 64.215000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.117015467944, Press = -41.3605425391518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8403.8841 -8403.8841 -8490.3271 -8490.3271 334.54364 334.54364 23428.241 23428.241 -1415.2546 -1415.2546 7000 -8401.4557 -8401.4557 -8489.3681 -8489.3681 340.23024 340.23024 23395.857 23395.857 1149.9076 1149.9076 Loop time of 38.7879 on 1 procs for 1000 steps with 2000 atoms Performance: 2.227 ns/day, 10.774 hours/ns, 25.781 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.667 | 38.667 | 38.667 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025035 | 0.025035 | 0.025035 | 0.0 | 0.06 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.084917 | 0.084917 | 0.084917 | 0.0 | 0.22 Other | | 0.01046 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128440.0 ave 128440 max 128440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128440 Ave neighs/atom = 64.220000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.795977790672, Press = -13.7745837148801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8401.4557 -8401.4557 -8489.3681 -8489.3681 340.23024 340.23024 23395.857 23395.857 1149.9076 1149.9076 8000 -8404.0355 -8404.0355 -8489.7076 -8489.7076 331.55961 331.55961 23423.18 23423.18 -979.16093 -979.16093 Loop time of 42.5298 on 1 procs for 1000 steps with 2000 atoms Performance: 2.032 ns/day, 11.814 hours/ns, 23.513 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.384 | 42.384 | 42.384 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024941 | 0.024941 | 0.024941 | 0.0 | 0.06 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.10509 | 0.10509 | 0.10509 | 0.0 | 0.25 Other | | 0.01565 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128392.0 ave 128392 max 128392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128392 Ave neighs/atom = 64.196000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.428637674353, Press = -19.0000741235854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8404.0355 -8404.0355 -8489.7076 -8489.7076 331.55961 331.55961 23423.18 23423.18 -979.16093 -979.16093 9000 -8407.1706 -8407.1706 -8492.8001 -8492.8001 331.39507 331.39507 23383.044 23383.044 1370.758 1370.758 Loop time of 38.2945 on 1 procs for 1000 steps with 2000 atoms Performance: 2.256 ns/day, 10.637 hours/ns, 26.113 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.154 | 38.154 | 38.154 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0449 | 0.0449 | 0.0449 | 0.0 | 0.12 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.084792 | 0.084792 | 0.084792 | 0.0 | 0.22 Other | | 0.01041 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128400.0 ave 128400 max 128400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128400 Ave neighs/atom = 64.200000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.804097488393, Press = -1.52018311482231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8407.1706 -8407.1706 -8492.8001 -8492.8001 331.39507 331.39507 23383.044 23383.044 1370.758 1370.758 10000 -8402.4758 -8402.4758 -8488.7506 -8488.7506 333.89206 333.89206 23432.307 23432.307 -1386.2382 -1386.2382 Loop time of 41.946 on 1 procs for 1000 steps with 2000 atoms Performance: 2.060 ns/day, 11.652 hours/ns, 23.840 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.762 | 41.762 | 41.762 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025092 | 0.025092 | 0.025092 | 0.0 | 0.06 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.12057 | 0.12057 | 0.12057 | 0.0 | 0.29 Other | | 0.03843 | | | 0.09 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128444.0 ave 128444 max 128444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128444 Ave neighs/atom = 64.222000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.072027185197, Press = -30.2200337025151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8402.4758 -8402.4758 -8488.7506 -8488.7506 333.89206 333.89206 23432.307 23432.307 -1386.2382 -1386.2382 11000 -8401.755 -8401.755 -8487.9112 -8487.9112 333.43312 333.43312 23419.447 23419.447 -484.01448 -484.01448 Loop time of 42.9299 on 1 procs for 1000 steps with 2000 atoms Performance: 2.013 ns/day, 11.925 hours/ns, 23.294 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.77 | 42.77 | 42.77 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025009 | 0.025009 | 0.025009 | 0.0 | 0.06 Output | 2.39e-05 | 2.39e-05 | 2.39e-05 | 0.0 | 0.00 Modify | 0.10467 | 0.10467 | 0.10467 | 0.0 | 0.24 Other | | 0.03038 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128382.0 ave 128382 max 128382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128382 Ave neighs/atom = 64.191000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.17557391573, Press = 9.08525112179829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8401.755 -8401.755 -8487.9112 -8487.9112 333.43312 333.43312 23419.447 23419.447 -484.01448 -484.01448 12000 -8405.9355 -8405.9355 -8490.3944 -8490.3944 326.86469 326.86469 23390.256 23390.256 1079.9318 1079.9318 Loop time of 43.0703 on 1 procs for 1000 steps with 2000 atoms Performance: 2.006 ns/day, 11.964 hours/ns, 23.218 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.89 | 42.89 | 42.89 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083318 | 0.083318 | 0.083318 | 0.0 | 0.19 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.085979 | 0.085979 | 0.085979 | 0.0 | 0.20 Other | | 0.01066 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128450.0 ave 128450 max 128450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128450 Ave neighs/atom = 64.225000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.216959672975, Press = -11.3496208450226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8405.9355 -8405.9355 -8490.3944 -8490.3944 326.86469 326.86469 23390.256 23390.256 1079.9318 1079.9318 13000 -8402.0809 -8402.0809 -8490.0107 -8490.0107 340.29744 340.29744 23427.522 23427.522 -1189.5032 -1189.5032 Loop time of 42.5115 on 1 procs for 1000 steps with 2000 atoms Performance: 2.032 ns/day, 11.809 hours/ns, 23.523 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.346 | 42.346 | 42.346 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025424 | 0.025424 | 0.025424 | 0.0 | 0.06 Output | 2.22e-05 | 2.22e-05 | 2.22e-05 | 0.0 | 0.00 Modify | 0.10911 | 0.10911 | 0.10911 | 0.0 | 0.26 Other | | 0.03053 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128432.0 ave 128432 max 128432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128432 Ave neighs/atom = 64.216000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.578036511798, Press = -3.85789901513473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8402.0809 -8402.0809 -8490.0107 -8490.0107 340.29744 340.29744 23427.522 23427.522 -1189.5032 -1189.5032 14000 -8404.1172 -8404.1172 -8490.4577 -8490.4577 334.14647 334.14647 23382.926 23382.926 1684.8462 1684.8462 Loop time of 41.2886 on 1 procs for 1000 steps with 2000 atoms Performance: 2.093 ns/day, 11.469 hours/ns, 24.220 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.147 | 41.147 | 41.147 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025502 | 0.025502 | 0.025502 | 0.0 | 0.06 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.10559 | 0.10559 | 0.10559 | 0.0 | 0.26 Other | | 0.01042 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128380.0 ave 128380 max 128380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128380 Ave neighs/atom = 64.190000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.655907308834, Press = -3.6534197148057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8404.1172 -8404.1172 -8490.4577 -8490.4577 334.14647 334.14647 23382.926 23382.926 1684.8462 1684.8462 15000 -8405.4384 -8405.4384 -8490.4804 -8490.4804 329.12155 329.12155 23433.833 23433.833 -1979.6369 -1979.6369 Loop time of 42.0265 on 1 procs for 1000 steps with 2000 atoms Performance: 2.056 ns/day, 11.674 hours/ns, 23.794 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.906 | 41.906 | 41.906 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025073 | 0.025073 | 0.025073 | 0.0 | 0.06 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.085235 | 0.085235 | 0.085235 | 0.0 | 0.20 Other | | 0.01044 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128432.0 ave 128432 max 128432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128432 Ave neighs/atom = 64.216000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.905756939128, Press = -6.85937935664132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8405.4384 -8405.4384 -8490.4804 -8490.4804 329.12155 329.12155 23433.833 23433.833 -1979.6369 -1979.6369 16000 -8401.7733 -8401.7733 -8488.1417 -8488.1417 334.25461 334.25461 23377.576 23377.576 2392.8287 2392.8287 Loop time of 39.4768 on 1 procs for 1000 steps with 2000 atoms Performance: 2.189 ns/day, 10.966 hours/ns, 25.331 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.336 | 39.336 | 39.336 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045128 | 0.045128 | 0.045128 | 0.0 | 0.11 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.084759 | 0.084759 | 0.084759 | 0.0 | 0.21 Other | | 0.01037 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128388.0 ave 128388 max 128388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128388 Ave neighs/atom = 64.194000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.870134509009, Press = 2.73769968763128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8401.7733 -8401.7733 -8488.1417 -8488.1417 334.25461 334.25461 23377.576 23377.576 2392.8287 2392.8287 17000 -8405.3861 -8405.3861 -8492.6272 -8492.6272 337.63199 337.63199 23426.353 23426.353 -1543.0041 -1543.0041 Loop time of 42.9975 on 1 procs for 1000 steps with 2000 atoms Performance: 2.009 ns/day, 11.944 hours/ns, 23.257 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.836 | 42.836 | 42.836 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025189 | 0.025189 | 0.025189 | 0.0 | 0.06 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.1254 | 0.1254 | 0.1254 | 0.0 | 0.29 Other | | 0.01045 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128456.0 ave 128456 max 128456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128456 Ave neighs/atom = 64.228000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.001886169163, Press = -12.0014882323904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8405.3861 -8405.3861 -8492.6272 -8492.6272 337.63199 337.63199 23426.353 23426.353 -1543.0041 -1543.0041 18000 -8401.9316 -8401.9316 -8492.4224 -8492.4224 350.20882 350.20882 23415.125 23415.125 -641.74044 -641.74044 Loop time of 40.6925 on 1 procs for 1000 steps with 2000 atoms Performance: 2.123 ns/day, 11.303 hours/ns, 24.575 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.544 | 40.544 | 40.544 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025262 | 0.025262 | 0.025262 | 0.0 | 0.06 Output | 2.17e-05 | 2.17e-05 | 2.17e-05 | 0.0 | 0.00 Modify | 0.11132 | 0.11132 | 0.11132 | 0.0 | 0.27 Other | | 0.01182 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128364.0 ave 128364 max 128364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128364 Ave neighs/atom = 64.182000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.829210484807, Press = 2.2800207012686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8401.9316 -8401.9316 -8492.4224 -8492.4224 350.20882 350.20882 23415.125 23415.125 -641.74044 -641.74044 19000 -8407.0866 -8407.0866 -8492.5877 -8492.5877 330.89799 330.89799 23404.167 23404.167 -131.19744 -131.19744 Loop time of 41.5761 on 1 procs for 1000 steps with 2000 atoms Performance: 2.078 ns/day, 11.549 hours/ns, 24.052 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.413 | 41.413 | 41.413 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045345 | 0.045345 | 0.045345 | 0.0 | 0.11 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.10678 | 0.10678 | 0.10678 | 0.0 | 0.26 Other | | 0.01067 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128350.0 ave 128350 max 128350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128350 Ave neighs/atom = 64.175000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.698042241247, Press = -3.5884829648122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8407.0866 -8407.0866 -8492.5877 -8492.5877 330.89799 330.89799 23404.167 23404.167 -131.19744 -131.19744 20000 -8405.432 -8405.432 -8490.6782 -8490.6782 329.91162 329.91162 23405.25 23405.25 110.90871 110.90871 Loop time of 41.3126 on 1 procs for 1000 steps with 2000 atoms Performance: 2.091 ns/day, 11.476 hours/ns, 24.206 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.187 | 41.187 | 41.187 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025561 | 0.025561 | 0.025561 | 0.0 | 0.06 Output | 5.29e-05 | 5.29e-05 | 5.29e-05 | 0.0 | 0.00 Modify | 0.085611 | 0.085611 | 0.085611 | 0.0 | 0.21 Other | | 0.0146 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128384.0 ave 128384 max 128384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128384 Ave neighs/atom = 64.192000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.776143189462, Press = -0.636431018577653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8405.432 -8405.432 -8490.6782 -8490.6782 329.91162 329.91162 23405.25 23405.25 110.90871 110.90871 21000 -8403.8915 -8403.8915 -8488.8753 -8488.8753 328.89605 328.89605 23393.218 23393.218 1160.3325 1160.3325 Loop time of 38.7868 on 1 procs for 1000 steps with 2000 atoms Performance: 2.228 ns/day, 10.774 hours/ns, 25.782 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.665 | 38.665 | 38.665 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025347 | 0.025347 | 0.025347 | 0.0 | 0.07 Output | 5.3e-05 | 5.3e-05 | 5.3e-05 | 0.0 | 0.00 Modify | 0.085812 | 0.085812 | 0.085812 | 0.0 | 0.22 Other | | 0.01063 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128434.0 ave 128434 max 128434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128434 Ave neighs/atom = 64.217000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.850334092424, Press = -5.68044650366823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8403.8915 -8403.8915 -8488.8753 -8488.8753 328.89605 328.89605 23393.218 23393.218 1160.3325 1160.3325 22000 -8404.1774 -8404.1774 -8489.697 -8489.697 330.96982 330.96982 23447.512 23447.512 -2588.187 -2588.187 Loop time of 38.6007 on 1 procs for 1000 steps with 2000 atoms Performance: 2.238 ns/day, 10.722 hours/ns, 25.906 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.48 | 38.48 | 38.48 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025279 | 0.025279 | 0.025279 | 0.0 | 0.07 Output | 2.08e-05 | 2.08e-05 | 2.08e-05 | 0.0 | 0.00 Modify | 0.085356 | 0.085356 | 0.085356 | 0.0 | 0.22 Other | | 0.01053 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128464.0 ave 128464 max 128464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128464 Ave neighs/atom = 64.232000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.861530390965, Press = 0.0354257434339589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8404.1774 -8404.1774 -8489.697 -8489.697 330.96982 330.96982 23447.512 23447.512 -2588.187 -2588.187 23000 -8401.9103 -8401.9103 -8488.9367 -8488.9367 336.80151 336.80151 23359.63 23359.63 3618.1615 3618.1615 Loop time of 41.893 on 1 procs for 1000 steps with 2000 atoms Performance: 2.062 ns/day, 11.637 hours/ns, 23.870 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.732 | 41.732 | 41.732 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025418 | 0.025418 | 0.025418 | 0.0 | 0.06 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.12534 | 0.12534 | 0.12534 | 0.0 | 0.30 Other | | 0.01053 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128338.0 ave 128338 max 128338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128338 Ave neighs/atom = 64.169000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.824498235683, Press = -2.17937289651532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8401.9103 -8401.9103 -8488.9367 -8488.9367 336.80151 336.80151 23359.63 23359.63 3618.1615 3618.1615 24000 -8404.7318 -8404.7318 -8489.6683 -8489.6683 328.71327 328.71327 23433.468 23433.468 -1770.8136 -1770.8136 Loop time of 41.4887 on 1 procs for 1000 steps with 2000 atoms Performance: 2.082 ns/day, 11.525 hours/ns, 24.103 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.328 | 41.328 | 41.328 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065537 | 0.065537 | 0.065537 | 0.0 | 0.16 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.084705 | 0.084705 | 0.084705 | 0.0 | 0.20 Other | | 0.01043 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128476.0 ave 128476 max 128476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128476 Ave neighs/atom = 64.238000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.811938606519, Press = -3.71218725101297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8404.7318 -8404.7318 -8489.6683 -8489.6683 328.71327 328.71327 23433.468 23433.468 -1770.8136 -1770.8136 25000 -8402.1481 -8402.1481 -8490.7356 -8490.7356 342.84262 342.84262 23402.073 23402.073 354.15324 354.15324 Loop time of 44.5971 on 1 procs for 1000 steps with 2000 atoms Performance: 1.937 ns/day, 12.388 hours/ns, 22.423 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.447 | 44.447 | 44.447 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045723 | 0.045723 | 0.045723 | 0.0 | 0.10 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.093447 | 0.093447 | 0.093447 | 0.0 | 0.21 Other | | 0.01042 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128384.0 ave 128384 max 128384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128384 Ave neighs/atom = 64.192000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.680437365258, Press = -1.90972947008218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8402.1481 -8402.1481 -8490.7356 -8490.7356 342.84262 342.84262 23402.073 23402.073 354.15324 354.15324 26000 -8407.3367 -8407.3367 -8491.4761 -8491.4761 325.62826 325.62826 23415.071 23415.071 -770.67977 -770.67977 Loop time of 41.5449 on 1 procs for 1000 steps with 2000 atoms Performance: 2.080 ns/day, 11.540 hours/ns, 24.070 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.403 | 41.403 | 41.403 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025312 | 0.025312 | 0.025312 | 0.0 | 0.06 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.10563 | 0.10563 | 0.10563 | 0.0 | 0.25 Other | | 0.01049 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128376.0 ave 128376 max 128376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128376 Ave neighs/atom = 64.188000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.605101998854, Press = -2.44273894452086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8407.3367 -8407.3367 -8491.4761 -8491.4761 325.62826 325.62826 23415.071 23415.071 -770.67977 -770.67977 27000 -8406.1131 -8406.1131 -8490.8666 -8490.8666 328.00482 328.00482 23398.248 23398.248 644.0963 644.0963 Loop time of 43.0755 on 1 procs for 1000 steps with 2000 atoms Performance: 2.006 ns/day, 11.965 hours/ns, 23.215 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.834 | 42.834 | 42.834 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045164 | 0.045164 | 0.045164 | 0.0 | 0.10 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.18606 | 0.18606 | 0.18606 | 0.0 | 0.43 Other | | 0.01041 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128382.0 ave 128382 max 128382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128382 Ave neighs/atom = 64.191000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.485956277461, Press = -1.4079862916093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8406.1131 -8406.1131 -8490.8666 -8490.8666 328.00482 328.00482 23398.248 23398.248 644.0963 644.0963 28000 -8405.2663 -8405.2663 -8490.0969 -8490.0969 328.30321 328.30321 23413.522 23413.522 -513.11723 -513.11723 Loop time of 41.8557 on 1 procs for 1000 steps with 2000 atoms Performance: 2.064 ns/day, 11.627 hours/ns, 23.892 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.626 | 41.626 | 41.626 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045251 | 0.045251 | 0.045251 | 0.0 | 0.11 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.17385 | 0.17385 | 0.17385 | 0.0 | 0.42 Other | | 0.01083 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128426.0 ave 128426 max 128426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128426 Ave neighs/atom = 64.213000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.447498118618, Press = -4.08301614684619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8405.2663 -8405.2663 -8490.0969 -8490.0969 328.30321 328.30321 23413.522 23413.522 -513.11723 -513.11723 29000 -8404.2643 -8404.2643 -8491.5297 -8491.5297 337.72587 337.72587 23406.797 23406.797 -154.40407 -154.40407 Loop time of 41.0111 on 1 procs for 1000 steps with 2000 atoms Performance: 2.107 ns/day, 11.392 hours/ns, 24.384 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.829 | 40.829 | 40.829 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045289 | 0.045289 | 0.045289 | 0.0 | 0.11 Output | 2.65e-05 | 2.65e-05 | 2.65e-05 | 0.0 | 0.00 Modify | 0.12595 | 0.12595 | 0.12595 | 0.0 | 0.31 Other | | 0.01053 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128420.0 ave 128420 max 128420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128420 Ave neighs/atom = 64.210000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.380766063748, Press = 0.77579350232947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8404.2643 -8404.2643 -8491.5297 -8491.5297 337.72587 337.72587 23406.797 23406.797 -154.40407 -154.40407 30000 -8406.7996 -8406.7996 -8492.2387 -8492.2387 330.65801 330.65801 23387.465 23387.465 1248.6641 1248.6641 Loop time of 42.6632 on 1 procs for 1000 steps with 2000 atoms Performance: 2.025 ns/day, 11.851 hours/ns, 23.439 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.456 | 42.456 | 42.456 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065618 | 0.065618 | 0.065618 | 0.0 | 0.15 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.12601 | 0.12601 | 0.12601 | 0.0 | 0.30 Other | | 0.01509 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128372.0 ave 128372 max 128372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128372 Ave neighs/atom = 64.186000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.353418699399, Press = -5.2951353410718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8406.7996 -8406.7996 -8492.2387 -8492.2387 330.65801 330.65801 23387.465 23387.465 1248.6641 1248.6641 31000 -8405.6315 -8405.6315 -8490.3862 -8490.3862 328.00952 328.00952 23436.998 23436.998 -2058.5444 -2058.5444 Loop time of 43.4544 on 1 procs for 1000 steps with 2000 atoms Performance: 1.988 ns/day, 12.071 hours/ns, 23.013 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.313 | 43.313 | 43.313 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025099 | 0.025099 | 0.025099 | 0.0 | 0.06 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.10574 | 0.10574 | 0.10574 | 0.0 | 0.24 Other | | 0.0105 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128380.0 ave 128380 max 128380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128380 Ave neighs/atom = 64.190000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.171093100982, Press = -0.234557563498338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8405.6315 -8405.6315 -8490.3862 -8490.3862 328.00952 328.00952 23436.998 23436.998 -2058.5444 -2058.5444 32000 -8406.0239 -8406.0239 -8492.1789 -8492.1789 333.4286 333.4286 23385.02 23385.02 1210.0017 1210.0017 Loop time of 40.578 on 1 procs for 1000 steps with 2000 atoms Performance: 2.129 ns/day, 11.272 hours/ns, 24.644 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.433 | 40.433 | 40.433 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025094 | 0.025094 | 0.025094 | 0.0 | 0.06 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.10963 | 0.10963 | 0.10963 | 0.0 | 0.27 Other | | 0.01044 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128390.0 ave 128390 max 128390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128390 Ave neighs/atom = 64.195000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.12884454162, Press = -1.76039416310672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8406.0239 -8406.0239 -8492.1789 -8492.1789 333.4286 333.4286 23385.02 23385.02 1210.0017 1210.0017 33000 -8403.2536 -8403.2536 -8490.4286 -8490.4286 337.37647 337.37647 23421.632 23421.632 -883.36621 -883.36621 Loop time of 38.5007 on 1 procs for 1000 steps with 2000 atoms Performance: 2.244 ns/day, 10.695 hours/ns, 25.974 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.379 | 38.379 | 38.379 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025074 | 0.025074 | 0.025074 | 0.0 | 0.07 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.085627 | 0.085627 | 0.085627 | 0.0 | 0.22 Other | | 0.01053 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128420.0 ave 128420 max 128420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128420 Ave neighs/atom = 64.210000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.024844829729, Press = -2.4271554158458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8403.2536 -8403.2536 -8490.4286 -8490.4286 337.37647 337.37647 23421.632 23421.632 -883.36621 -883.36621 34000 -8406.7335 -8406.7335 -8493.9976 -8493.9976 337.72099 337.72099 23403.679 23403.679 -109.2468 -109.2468 Loop time of 43.2188 on 1 procs for 1000 steps with 2000 atoms Performance: 1.999 ns/day, 12.005 hours/ns, 23.138 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.057 | 43.057 | 43.057 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045562 | 0.045562 | 0.045562 | 0.0 | 0.11 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.10562 | 0.10562 | 0.10562 | 0.0 | 0.24 Other | | 0.01038 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128402.0 ave 128402 max 128402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128402 Ave neighs/atom = 64.201000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.003421610757, Press = -1.47324203477544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8406.7335 -8406.7335 -8493.9976 -8493.9976 337.72099 337.72099 23403.679 23403.679 -109.2468 -109.2468 35000 -8402.3044 -8402.3044 -8486.9993 -8486.9993 327.77804 327.77804 23400.544 23400.544 1030.7788 1030.7788 Loop time of 40.0289 on 1 procs for 1000 steps with 2000 atoms Performance: 2.158 ns/day, 11.119 hours/ns, 24.982 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.907 | 39.907 | 39.907 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025337 | 0.025337 | 0.025337 | 0.0 | 0.06 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.085698 | 0.085698 | 0.085698 | 0.0 | 0.21 Other | | 0.01063 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128430.0 ave 128430 max 128430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128430 Ave neighs/atom = 64.215000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.101408310119, Press = -2.11182077004181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8402.3044 -8402.3044 -8486.9993 -8486.9993 327.77804 327.77804 23400.544 23400.544 1030.7788 1030.7788 36000 -8402.9887 -8402.9887 -8487.6855 -8487.6855 327.78537 327.78537 23440.658 23440.658 -1803.3358 -1803.3358 Loop time of 41.0461 on 1 procs for 1000 steps with 2000 atoms Performance: 2.105 ns/day, 11.402 hours/ns, 24.363 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.921 | 40.921 | 40.921 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025506 | 0.025506 | 0.025506 | 0.0 | 0.06 Output | 2.21e-05 | 2.21e-05 | 2.21e-05 | 0.0 | 0.00 Modify | 0.086455 | 0.086455 | 0.086455 | 0.0 | 0.21 Other | | 0.01324 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128450.0 ave 128450 max 128450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128450 Ave neighs/atom = 64.225000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.134156900874, Press = -1.96810030792607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8402.9887 -8402.9887 -8487.6855 -8487.6855 327.78537 327.78537 23440.658 23440.658 -1803.3358 -1803.3358 37000 -8404.5408 -8404.5408 -8490.0902 -8490.0902 331.08506 331.08506 23379.089 23379.089 2024.1584 2024.1584 Loop time of 41.7119 on 1 procs for 1000 steps with 2000 atoms Performance: 2.071 ns/day, 11.587 hours/ns, 23.974 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.59 | 41.59 | 41.59 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0253 | 0.0253 | 0.0253 | 0.0 | 0.06 Output | 2.23e-05 | 2.23e-05 | 2.23e-05 | 0.0 | 0.00 Modify | 0.085716 | 0.085716 | 0.085716 | 0.0 | 0.21 Other | | 0.01056 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128410.0 ave 128410 max 128410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128410 Ave neighs/atom = 64.205000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 23408.2759553897 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0