# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.867570169270039*${_u_distance} variable latticeconst_converted equal 2.867570169270039*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86757016927004 Lattice spacing in x,y,z = 2.8675702 2.8675702 2.8675702 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.675702 28.675702 28.675702) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_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 23579.9110015415 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23579.9110015415/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23579.9110015415/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23579.9110015415/(1*1*${_u_distance}) variable V0_metal equal 23579.9110015415/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23579.9110015415*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23579.9110015415 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8479.084 -8479.084 -8559.9992 -8559.9992 313.15 313.15 23579.911 23579.911 3665.2824 3665.2824 1000 -8399.569 -8399.569 -8481.051 -8481.051 315.34388 315.34388 23771.026 23771.026 1774.9829 1774.9829 Loop time of 101.831 on 1 procs for 1000 steps with 2000 atoms Performance: 0.848 ns/day, 28.286 hours/ns, 9.820 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.68 | 101.68 | 101.68 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054689 | 0.054689 | 0.054689 | 0.0 | 0.05 Output | 4.04e-05 | 4.04e-05 | 4.04e-05 | 0.0 | 0.00 Modify | 0.084645 | 0.084645 | 0.084645 | 0.0 | 0.08 Other | | 0.01072 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8399.569 -8399.569 -8481.051 -8481.051 315.34388 315.34388 23771.026 23771.026 1774.9829 1774.9829 2000 -8396.9215 -8396.9215 -8476.2674 -8476.2674 307.07691 307.07691 23802.357 23802.357 -5.9361261 -5.9361261 Loop time of 134.938 on 1 procs for 1000 steps with 2000 atoms Performance: 0.640 ns/day, 37.483 hours/ns, 7.411 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.71 | 134.71 | 134.71 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047819 | 0.047819 | 0.047819 | 0.0 | 0.04 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.14537 | 0.14537 | 0.14537 | 0.0 | 0.11 Other | | 0.031 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239972.0 ave 239972 max 239972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239972 Ave neighs/atom = 119.98600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8396.9215 -8396.9215 -8476.2674 -8476.2674 307.07691 307.07691 23802.357 23802.357 -5.9361261 -5.9361261 3000 -8399.9414 -8399.9414 -8479.7077 -8479.7077 308.70396 308.70396 23814.147 23814.147 -1086.5483 -1086.5483 Loop time of 137.942 on 1 procs for 1000 steps with 2000 atoms Performance: 0.626 ns/day, 38.317 hours/ns, 7.249 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.65 | 137.65 | 137.65 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10602 | 0.10602 | 0.10602 | 0.0 | 0.08 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.17457 | 0.17457 | 0.17457 | 0.0 | 0.13 Other | | 0.01118 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239610.0 ave 239610 max 239610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239610 Ave neighs/atom = 119.80500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8399.9414 -8399.9414 -8479.7077 -8479.7077 308.70396 308.70396 23814.147 23814.147 -1086.5483 -1086.5483 4000 -8396.5333 -8396.5333 -8475.3177 -8475.3177 304.90376 304.90376 23819.129 23819.129 -907.09226 -907.09226 Loop time of 135.07 on 1 procs for 1000 steps with 2000 atoms Performance: 0.640 ns/day, 37.519 hours/ns, 7.404 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.84 | 134.84 | 134.84 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03579 | 0.03579 | 0.03579 | 0.0 | 0.03 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.14367 | 0.14367 | 0.14367 | 0.0 | 0.11 Other | | 0.05102 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239078.0 ave 239078 max 239078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239078 Ave neighs/atom = 119.53900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8396.5333 -8396.5333 -8475.3177 -8475.3177 304.90376 304.90376 23819.129 23819.129 -907.09226 -907.09226 5000 -8400.6079 -8400.6079 -8479.6873 -8479.6873 306.04558 306.04558 23781.794 23781.794 1129.5824 1129.5824 Loop time of 135.15 on 1 procs for 1000 steps with 2000 atoms Performance: 0.639 ns/day, 37.542 hours/ns, 7.399 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.86 | 134.86 | 134.86 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067038 | 0.067038 | 0.067038 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.21248 | 0.21248 | 0.21248 | 0.0 | 0.16 Other | | 0.01473 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239268.0 ave 239268 max 239268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239268 Ave neighs/atom = 119.63400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 308.865040874329, Press = 1252.1919486113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8400.6079 -8400.6079 -8479.6873 -8479.6873 306.04558 306.04558 23781.794 23781.794 1129.5824 1129.5824 6000 -8398.5515 -8398.5515 -8478.8885 -8478.8885 310.91257 310.91257 23739.666 23739.666 4100.3074 4100.3074 Loop time of 135.682 on 1 procs for 1000 steps with 2000 atoms Performance: 0.637 ns/day, 37.690 hours/ns, 7.370 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.37 | 135.37 | 135.37 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087472 | 0.087472 | 0.087472 | 0.0 | 0.06 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.21417 | 0.21417 | 0.21417 | 0.0 | 0.16 Other | | 0.01073 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239522.0 ave 239522 max 239522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239522 Ave neighs/atom = 119.76100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.158811968812, Press = 79.8251618862042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8398.5515 -8398.5515 -8478.8885 -8478.8885 310.91257 310.91257 23739.666 23739.666 4100.3074 4100.3074 7000 -8398.02 -8398.02 -8478.5096 -8478.5096 311.50313 311.50313 23774.664 23774.664 1788.7299 1788.7299 Loop time of 138.712 on 1 procs for 1000 steps with 2000 atoms Performance: 0.623 ns/day, 38.531 hours/ns, 7.209 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.44 | 138.44 | 138.44 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11653 | 0.11653 | 0.11653 | 0.0 | 0.08 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.14498 | 0.14498 | 0.14498 | 0.0 | 0.10 Other | | 0.01094 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240514.0 ave 240514 max 240514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240514 Ave neighs/atom = 120.25700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.942774331002, Press = 1.52188349238425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8398.02 -8398.02 -8478.5096 -8478.5096 311.50313 311.50313 23774.664 23774.664 1788.7299 1788.7299 8000 -8396.2373 -8396.2373 -8479.2739 -8479.2739 321.36021 321.36021 23804.413 23804.413 -184.98344 -184.98344 Loop time of 138.353 on 1 procs for 1000 steps with 2000 atoms Performance: 0.624 ns/day, 38.431 hours/ns, 7.228 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.12 | 138.12 | 138.12 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069494 | 0.069494 | 0.069494 | 0.0 | 0.05 Output | 2.59e-05 | 2.59e-05 | 2.59e-05 | 0.0 | 0.00 Modify | 0.15193 | 0.15193 | 0.15193 | 0.0 | 0.11 Other | | 0.01081 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239976.0 ave 239976 max 239976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239976 Ave neighs/atom = 119.98800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.9039590093, Press = 7.38745041233456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8396.2373 -8396.2373 -8479.2739 -8479.2739 321.36021 321.36021 23804.413 23804.413 -184.98344 -184.98344 9000 -8396.7695 -8396.7695 -8479.1568 -8479.1568 318.8474 318.8474 23816.285 23816.285 -992.79892 -992.79892 Loop time of 133.076 on 1 procs for 1000 steps with 2000 atoms Performance: 0.649 ns/day, 36.966 hours/ns, 7.515 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.86 | 132.86 | 132.86 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046102 | 0.046102 | 0.046102 | 0.0 | 0.03 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.16193 | 0.16193 | 0.16193 | 0.0 | 0.12 Other | | 0.01111 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239182.0 ave 239182 max 239182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239182 Ave neighs/atom = 119.59100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.889278029821, Press = 11.2549635043361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8396.7695 -8396.7695 -8479.1568 -8479.1568 318.8474 318.8474 23816.285 23816.285 -992.79892 -992.79892 10000 -8396.0626 -8396.0626 -8477.7572 -8477.7572 316.16635 316.16635 23817.367 23817.367 -986.79694 -986.79694 Loop time of 129.737 on 1 procs for 1000 steps with 2000 atoms Performance: 0.666 ns/day, 36.038 hours/ns, 7.708 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.49 | 129.49 | 129.49 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025794 | 0.025794 | 0.025794 | 0.0 | 0.02 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.20973 | 0.20973 | 0.20973 | 0.0 | 0.16 Other | | 0.01144 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239222.0 ave 239222 max 239222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239222 Ave neighs/atom = 119.61100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.603213225189, Press = 13.4094899214371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8396.0626 -8396.0626 -8477.7572 -8477.7572 316.16635 316.16635 23817.367 23817.367 -986.79694 -986.79694 11000 -8398.886 -8398.886 -8480.2907 -8480.2907 315.04452 315.04452 23785.774 23785.774 859.29791 859.29791 Loop time of 129.56 on 1 procs for 1000 steps with 2000 atoms Performance: 0.667 ns/day, 35.989 hours/ns, 7.718 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.39 | 129.39 | 129.39 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045689 | 0.045689 | 0.045689 | 0.0 | 0.04 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.089679 | 0.089679 | 0.089679 | 0.0 | 0.07 Other | | 0.03081 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239308.0 ave 239308 max 239308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239308 Ave neighs/atom = 119.65400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.696996081375, Press = 18.2175698791674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8398.886 -8398.886 -8480.2907 -8480.2907 315.04452 315.04452 23785.774 23785.774 859.29791 859.29791 12000 -8395.4991 -8395.4991 -8477.4593 -8477.4593 317.19424 317.19424 23763.409 23763.409 2922.4915 2922.4915 Loop time of 128.117 on 1 procs for 1000 steps with 2000 atoms Performance: 0.674 ns/day, 35.588 hours/ns, 7.805 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.86 | 127.86 | 127.86 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046183 | 0.046183 | 0.046183 | 0.0 | 0.04 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.20458 | 0.20458 | 0.20458 | 0.0 | 0.16 Other | | 0.01075 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239582.0 ave 239582 max 239582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239582 Ave neighs/atom = 119.79100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.688651534159, Press = 11.2494245606599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8395.4991 -8395.4991 -8477.4593 -8477.4593 317.19424 317.19424 23763.409 23763.409 2922.4915 2922.4915 13000 -8400.6487 -8400.6487 -8480.3789 -8480.3789 308.56385 308.56385 23770.795 23770.795 1968.9368 1968.9368 Loop time of 130.542 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.262 hours/ns, 7.660 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.36 | 130.36 | 130.36 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039574 | 0.039574 | 0.039574 | 0.0 | 0.03 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.12908 | 0.12908 | 0.12908 | 0.0 | 0.10 Other | | 0.01085 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240084.0 ave 240084 max 240084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240084 Ave neighs/atom = 120.04200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.641709202191, Press = 1.33696173968923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8400.6487 -8400.6487 -8480.3789 -8480.3789 308.56385 308.56385 23770.795 23770.795 1968.9368 1968.9368 14000 -8400.7723 -8400.7723 -8479.824 -8479.824 305.9384 305.9384 23802.075 23802.075 -204.22725 -204.22725 Loop time of 120.342 on 1 procs for 1000 steps with 2000 atoms Performance: 0.718 ns/day, 33.428 hours/ns, 8.310 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.16 | 120.16 | 120.16 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045623 | 0.045623 | 0.045623 | 0.0 | 0.04 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.12164 | 0.12164 | 0.12164 | 0.0 | 0.10 Other | | 0.01102 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239680.0 ave 239680 max 239680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239680 Ave neighs/atom = 119.84000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.435060491106, Press = -1.99726717770072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8400.7723 -8400.7723 -8479.824 -8479.824 305.9384 305.9384 23802.075 23802.075 -204.22725 -204.22725 15000 -8397.4732 -8397.4732 -8478.0069 -8478.0069 311.67361 311.67361 23823.889 23823.889 -1452.0478 -1452.0478 Loop time of 125.393 on 1 procs for 1000 steps with 2000 atoms Performance: 0.689 ns/day, 34.831 hours/ns, 7.975 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.23 | 125.23 | 125.23 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04618 | 0.04618 | 0.04618 | 0.0 | 0.04 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.10285 | 0.10285 | 0.10285 | 0.0 | 0.08 Other | | 0.01087 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239356.0 ave 239356 max 239356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239356 Ave neighs/atom = 119.67800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.057395998451, Press = 3.62854175024982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8397.4732 -8397.4732 -8478.0069 -8478.0069 311.67361 311.67361 23823.889 23823.889 -1452.0478 -1452.0478 16000 -8399.5028 -8399.5028 -8481.8208 -8481.8208 318.57888 318.57888 23807.102 23807.102 -671.42712 -671.42712 Loop time of 128.12 on 1 procs for 1000 steps with 2000 atoms Performance: 0.674 ns/day, 35.589 hours/ns, 7.805 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.9 | 127.9 | 127.9 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085978 | 0.085978 | 0.085978 | 0.0 | 0.07 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.10209 | 0.10209 | 0.10209 | 0.0 | 0.08 Other | | 0.03091 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238976.0 ave 238976 max 238976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238976 Ave neighs/atom = 119.48800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.068194321152, Press = 5.51842665031484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8399.5028 -8399.5028 -8481.8208 -8481.8208 318.57888 318.57888 23807.102 23807.102 -671.42712 -671.42712 17000 -8396.2415 -8396.2415 -8478.6854 -8478.6854 319.0662 319.0662 23803.608 23803.608 -31.715831 -31.715831 Loop time of 115.67 on 1 procs for 1000 steps with 2000 atoms Performance: 0.747 ns/day, 32.131 hours/ns, 8.645 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.42 | 115.42 | 115.42 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025568 | 0.025568 | 0.025568 | 0.0 | 0.02 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.16919 | 0.16919 | 0.16919 | 0.0 | 0.15 Other | | 0.05101 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239102.0 ave 239102 max 239102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239102 Ave neighs/atom = 119.55100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.211592921372, Press = 4.13813810877707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8396.2415 -8396.2415 -8478.6854 -8478.6854 319.0662 319.0662 23803.608 23803.608 -31.715831 -31.715831 18000 -8401.3846 -8401.3846 -8480.1345 -8480.1345 304.77003 304.77003 23793.094 23793.094 223.50225 223.50225 Loop time of 105.228 on 1 procs for 1000 steps with 2000 atoms Performance: 0.821 ns/day, 29.230 hours/ns, 9.503 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.04 | 105.04 | 105.04 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025847 | 0.025847 | 0.025847 | 0.0 | 0.02 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.149 | 0.149 | 0.149 | 0.0 | 0.14 Other | | 0.01088 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239374.0 ave 239374 max 239374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239374 Ave neighs/atom = 119.68700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.947453674911, Press = 2.6215232354511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8401.3846 -8401.3846 -8480.1345 -8480.1345 304.77003 304.77003 23793.094 23793.094 223.50225 223.50225 19000 -8400.5586 -8400.5586 -8477.8879 -8477.8879 299.27234 299.27234 23820.968 23820.968 -1414.7563 -1414.7563 Loop time of 113.461 on 1 procs for 1000 steps with 2000 atoms Performance: 0.761 ns/day, 31.517 hours/ns, 8.814 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.19 | 113.19 | 113.19 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045726 | 0.045726 | 0.045726 | 0.0 | 0.04 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.19942 | 0.19942 | 0.19942 | 0.0 | 0.18 Other | | 0.03083 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239392.0 ave 239392 max 239392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239392 Ave neighs/atom = 119.69600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.897067951063, Press = 2.69138542674711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8400.5586 -8400.5586 -8477.8879 -8477.8879 299.27234 299.27234 23820.968 23820.968 -1414.7563 -1414.7563 20000 -8394.819 -8394.819 -8477.5879 -8477.5879 320.32409 320.32409 23832.553 23832.553 -1894.5012 -1894.5012 Loop time of 115.488 on 1 procs for 1000 steps with 2000 atoms Performance: 0.748 ns/day, 32.080 hours/ns, 8.659 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.34 | 115.34 | 115.34 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025698 | 0.025698 | 0.025698 | 0.0 | 0.02 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.10848 | 0.10848 | 0.10848 | 0.0 | 0.09 Other | | 0.01074 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239148.0 ave 239148 max 239148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239148 Ave neighs/atom = 119.57400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.962269308773, Press = 6.2698139452101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8394.819 -8394.819 -8477.5879 -8477.5879 320.32409 320.32409 23832.553 23832.553 -1894.5012 -1894.5012 21000 -8398.9982 -8398.9982 -8481.1309 -8481.1309 317.86198 317.86198 23790.024 23790.024 563.11199 563.11199 Loop time of 118.163 on 1 procs for 1000 steps with 2000 atoms Performance: 0.731 ns/day, 32.823 hours/ns, 8.463 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.89 | 117.89 | 117.89 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092048 | 0.092048 | 0.092048 | 0.0 | 0.08 Output | 4.94e-05 | 4.94e-05 | 4.94e-05 | 0.0 | 0.00 Modify | 0.17275 | 0.17275 | 0.17275 | 0.0 | 0.15 Other | | 0.01104 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238926.0 ave 238926 max 238926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238926 Ave neighs/atom = 119.46300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.043086206617, Press = 7.65949334093369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8398.9982 -8398.9982 -8481.1309 -8481.1309 317.86198 317.86198 23790.024 23790.024 563.11199 563.11199 22000 -8395.989 -8395.989 -8478.2913 -8478.2913 318.51819 318.51819 23766.22 23766.22 2508.7939 2508.7939 Loop time of 107.486 on 1 procs for 1000 steps with 2000 atoms Performance: 0.804 ns/day, 29.857 hours/ns, 9.304 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.24 | 107.24 | 107.24 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065765 | 0.065765 | 0.065765 | 0.0 | 0.06 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.15122 | 0.15122 | 0.15122 | 0.0 | 0.14 Other | | 0.03066 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239478.0 ave 239478 max 239478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239478 Ave neighs/atom = 119.73900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.156679603087, Press = 4.50205577563741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8395.989 -8395.989 -8478.2913 -8478.2913 318.51819 318.51819 23766.22 23766.22 2508.7939 2508.7939 23000 -8398.2003 -8398.2003 -8477.4479 -8477.4479 306.69652 306.69652 23781.117 23781.117 1474.0208 1474.0208 Loop time of 105.785 on 1 procs for 1000 steps with 2000 atoms Performance: 0.817 ns/day, 29.385 hours/ns, 9.453 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.59 | 105.59 | 105.59 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025325 | 0.025325 | 0.025325 | 0.0 | 0.02 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.14822 | 0.14822 | 0.14822 | 0.0 | 0.14 Other | | 0.02063 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240198.0 ave 240198 max 240198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240198 Ave neighs/atom = 120.09900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.118681102958, Press = 1.47921285270418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8398.2003 -8398.2003 -8477.4479 -8477.4479 306.69652 306.69652 23781.117 23781.117 1474.0208 1474.0208 24000 -8397.569 -8397.569 -8479.5805 -8479.5805 317.39325 317.39325 23802.018 23802.018 -196.84055 -196.84055 Loop time of 110.382 on 1 procs for 1000 steps with 2000 atoms Performance: 0.783 ns/day, 30.662 hours/ns, 9.059 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.21 | 110.21 | 110.21 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025433 | 0.025433 | 0.025433 | 0.0 | 0.02 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.13438 | 0.13438 | 0.13438 | 0.0 | 0.12 Other | | 0.01073 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239686.0 ave 239686 max 239686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239686 Ave neighs/atom = 119.84300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.23799547167, Press = 0.648027075286964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8397.569 -8397.569 -8479.5805 -8479.5805 317.39325 317.39325 23802.018 23802.018 -196.84055 -196.84055 25000 -8396.0141 -8396.0141 -8477.0273 -8477.0273 313.52945 313.52945 23816.687 23816.687 -781.78408 -781.78408 Loop time of 110.704 on 1 procs for 1000 steps with 2000 atoms Performance: 0.780 ns/day, 30.751 hours/ns, 9.033 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.5 | 110.5 | 110.5 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025651 | 0.025651 | 0.025651 | 0.0 | 0.02 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.16819 | 0.16819 | 0.16819 | 0.0 | 0.15 Other | | 0.01079 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239334.0 ave 239334 max 239334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239334 Ave neighs/atom = 119.66700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.213610979566, Press = 1.86580737647615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8396.0141 -8396.0141 -8477.0273 -8477.0273 313.52945 313.52945 23816.687 23816.687 -781.78408 -781.78408 26000 -8400.0236 -8400.0236 -8478.5443 -8478.5443 303.88327 303.88327 23811.921 23811.921 -869.14245 -869.14245 Loop time of 114.27 on 1 procs for 1000 steps with 2000 atoms Performance: 0.756 ns/day, 31.742 hours/ns, 8.751 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.09 | 114.09 | 114.09 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045801 | 0.045801 | 0.045801 | 0.0 | 0.04 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.12208 | 0.12208 | 0.12208 | 0.0 | 0.11 Other | | 0.01104 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239174.0 ave 239174 max 239174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239174 Ave neighs/atom = 119.58700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.188208309376, Press = 3.0366719717861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8400.0236 -8400.0236 -8478.5443 -8478.5443 303.88327 303.88327 23811.921 23811.921 -869.14245 -869.14245 27000 -8397.3318 -8397.3318 -8478.6825 -8478.6825 314.83564 314.83564 23792.827 23792.827 585.17174 585.17174 Loop time of 112.083 on 1 procs for 1000 steps with 2000 atoms Performance: 0.771 ns/day, 31.134 hours/ns, 8.922 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.84 | 111.84 | 111.84 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045647 | 0.045647 | 0.045647 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.18933 | 0.18933 | 0.18933 | 0.0 | 0.17 Other | | 0.01078 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239094.0 ave 239094 max 239094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239094 Ave neighs/atom = 119.54700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.13683394884, Press = 6.60163734825764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8397.3318 -8397.3318 -8478.6825 -8478.6825 314.83564 314.83564 23792.827 23792.827 585.17174 585.17174 28000 -8397.4032 -8397.4032 -8478.8252 -8478.8252 315.11161 315.11161 23754.338 23754.338 3404.1361 3404.1361 Loop time of 110.188 on 1 procs for 1000 steps with 2000 atoms Performance: 0.784 ns/day, 30.608 hours/ns, 9.075 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.01 | 110.01 | 110.01 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043014 | 0.043014 | 0.043014 | 0.0 | 0.04 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.10869 | 0.10869 | 0.10869 | 0.0 | 0.10 Other | | 0.03083 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239448.0 ave 239448 max 239448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239448 Ave neighs/atom = 119.72400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.976118874399, Press = 4.45130002426624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8397.4032 -8397.4032 -8478.8252 -8478.8252 315.11161 315.11161 23754.338 23754.338 3404.1361 3404.1361 29000 -8400.7185 -8400.7185 -8480.6413 -8480.6413 309.30951 309.30951 23767.437 23767.437 1936.0835 1936.0835 Loop time of 111.942 on 1 procs for 1000 steps with 2000 atoms Performance: 0.772 ns/day, 31.095 hours/ns, 8.933 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.74 | 111.74 | 111.74 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025405 | 0.025405 | 0.025405 | 0.0 | 0.02 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.16987 | 0.16987 | 0.16987 | 0.0 | 0.15 Other | | 0.01094 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240168.0 ave 240168 max 240168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240168 Ave neighs/atom = 120.08400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.898250213704, Press = 0.914029152699325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8400.7185 -8400.7185 -8480.6413 -8480.6413 309.30951 309.30951 23767.437 23767.437 1936.0835 1936.0835 30000 -8397.6028 -8397.6028 -8480.6326 -8480.6326 321.33388 321.33388 23799.531 23799.531 -112.74469 -112.74469 Loop time of 100.367 on 1 procs for 1000 steps with 2000 atoms Performance: 0.861 ns/day, 27.880 hours/ns, 9.963 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.21 | 100.21 | 100.21 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056951 | 0.056951 | 0.056951 | 0.0 | 0.06 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.088773 | 0.088773 | 0.088773 | 0.0 | 0.09 Other | | 0.01068 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240150.0 ave 240150 max 240150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240150 Ave neighs/atom = 120.07500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.828477361979, Press = 0.363951796455723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8397.6028 -8397.6028 -8480.6326 -8480.6326 321.33388 321.33388 23799.531 23799.531 -112.74469 -112.74469 31000 -8395.902 -8395.902 -8477.249 -8477.249 314.8212 314.8212 23817.46 23817.46 -787.56774 -787.56774 Loop time of 112.201 on 1 procs for 1000 steps with 2000 atoms Performance: 0.770 ns/day, 31.167 hours/ns, 8.913 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.96 | 111.96 | 111.96 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046061 | 0.046061 | 0.046061 | 0.0 | 0.04 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.16847 | 0.16847 | 0.16847 | 0.0 | 0.15 Other | | 0.03069 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239548.0 ave 239548 max 239548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239548 Ave neighs/atom = 119.77400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.815811615216, Press = 1.17877135965995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8395.902 -8395.902 -8477.249 -8477.249 314.8212 314.8212 23817.46 23817.46 -787.56774 -787.56774 32000 -8400.6029 -8400.6029 -8479.4126 -8479.4126 305.00176 305.00176 23812.782 23812.782 -959.05545 -959.05545 Loop time of 109.401 on 1 procs for 1000 steps with 2000 atoms Performance: 0.790 ns/day, 30.389 hours/ns, 9.141 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.18 | 109.18 | 109.18 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065294 | 0.065294 | 0.065294 | 0.0 | 0.06 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.14888 | 0.14888 | 0.14888 | 0.0 | 0.14 Other | | 0.01074 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239282.0 ave 239282 max 239282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239282 Ave neighs/atom = 119.64100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.895785752581, Press = 2.45019998865572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8400.6029 -8400.6029 -8479.4126 -8479.4126 305.00176 305.00176 23812.782 23812.782 -959.05545 -959.05545 33000 -8397.5581 -8397.5581 -8480.3061 -8480.3061 320.24317 320.24317 23802.928 23802.928 -219.65073 -219.65073 Loop time of 103.226 on 1 procs for 1000 steps with 2000 atoms Performance: 0.837 ns/day, 28.674 hours/ns, 9.688 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.01 | 103.01 | 103.01 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045526 | 0.045526 | 0.045526 | 0.0 | 0.04 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.15826 | 0.15826 | 0.15826 | 0.0 | 0.15 Other | | 0.01071 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239162.0 ave 239162 max 239162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239162 Ave neighs/atom = 119.58100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.837966330538, Press = 4.82127608067793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8397.5581 -8397.5581 -8480.3061 -8480.3061 320.24317 320.24317 23802.928 23802.928 -219.65073 -219.65073 34000 -8399.989 -8399.989 -8477.4166 -8477.4166 299.65298 299.65298 23755.765 23755.765 3086.5546 3086.5546 Loop time of 109.611 on 1 procs for 1000 steps with 2000 atoms Performance: 0.788 ns/day, 30.448 hours/ns, 9.123 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.34 | 109.34 | 109.34 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045731 | 0.045731 | 0.045731 | 0.0 | 0.04 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.2186 | 0.2186 | 0.2186 | 0.0 | 0.20 Other | | 0.01064 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239192.0 ave 239192 max 239192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239192 Ave neighs/atom = 119.59600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.69748840282, Press = 3.99158848969386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8399.989 -8399.989 -8477.4166 -8477.4166 299.65298 299.65298 23755.765 23755.765 3086.5546 3086.5546 35000 -8395.0989 -8395.0989 -8477.1142 -8477.1142 317.40786 317.40786 23769.06 23769.06 2478.9725 2478.9725 Loop time of 108.81 on 1 procs for 1000 steps with 2000 atoms Performance: 0.794 ns/day, 30.225 hours/ns, 9.190 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.59 | 108.59 | 108.59 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085512 | 0.085512 | 0.085512 | 0.0 | 0.08 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.12597 | 0.12597 | 0.12597 | 0.0 | 0.12 Other | | 0.01066 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240226.0 ave 240226 max 240226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240226 Ave neighs/atom = 120.11300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.68401349587, Press = 1.10483105529319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8395.0989 -8395.0989 -8477.1142 -8477.1142 317.40786 317.40786 23769.06 23769.06 2478.9725 2478.9725 36000 -8398.2022 -8398.2022 -8479.0363 -8479.0363 312.83655 312.83655 23796.342 23796.342 412.07469 412.07469 Loop time of 104.704 on 1 procs for 1000 steps with 2000 atoms Performance: 0.825 ns/day, 29.084 hours/ns, 9.551 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.47 | 104.47 | 104.47 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042759 | 0.042759 | 0.042759 | 0.0 | 0.04 Output | 5.62e-05 | 5.62e-05 | 5.62e-05 | 0.0 | 0.00 Modify | 0.16228 | 0.16228 | 0.16228 | 0.0 | 0.15 Other | | 0.03075 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239918.0 ave 239918 max 239918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239918 Ave neighs/atom = 119.95900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.629136329222, Press = 0.530289948761039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8398.2022 -8398.2022 -8479.0363 -8479.0363 312.83655 312.83655 23796.342 23796.342 412.07469 412.07469 37000 -8398.2444 -8398.2444 -8478.5291 -8478.5291 310.71029 310.71029 23807.922 23807.922 -437.70939 -437.70939 Loop time of 99.6681 on 1 procs for 1000 steps with 2000 atoms Performance: 0.867 ns/day, 27.686 hours/ns, 10.033 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.539 | 99.539 | 99.539 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02548 | 0.02548 | 0.02548 | 0.0 | 0.03 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.093153 | 0.093153 | 0.093153 | 0.0 | 0.09 Other | | 0.01063 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239390.0 ave 239390 max 239390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239390 Ave neighs/atom = 119.69500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.622807242332, Press = 0.79188150352747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8398.2444 -8398.2444 -8478.5291 -8478.5291 310.71029 310.71029 23807.922 23807.922 -437.70939 -437.70939 38000 -8400.1951 -8400.1951 -8482.8621 -8482.8621 319.92995 319.92995 23803.061 23803.061 -738.8845 -738.8845 Loop time of 104.662 on 1 procs for 1000 steps with 2000 atoms Performance: 0.826 ns/day, 29.073 hours/ns, 9.555 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.47 | 104.47 | 104.47 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045955 | 0.045955 | 0.045955 | 0.0 | 0.04 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.13798 | 0.13798 | 0.13798 | 0.0 | 0.13 Other | | 0.01069 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239290.0 ave 239290 max 239290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239290 Ave neighs/atom = 119.64500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.581898076965, Press = 1.30646521933483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8400.1951 -8400.1951 -8482.8621 -8482.8621 319.92995 319.92995 23803.061 23803.061 -738.8845 -738.8845 39000 -8398.8087 -8398.8087 -8480.7114 -8480.7114 316.97193 316.97193 23804.927 23804.927 -441.75633 -441.75633 Loop time of 106.783 on 1 procs for 1000 steps with 2000 atoms Performance: 0.809 ns/day, 29.662 hours/ns, 9.365 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.62 | 106.62 | 106.62 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025791 | 0.025791 | 0.025791 | 0.0 | 0.02 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.13026 | 0.13026 | 0.13026 | 0.0 | 0.12 Other | | 0.01066 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239148.0 ave 239148 max 239148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239148 Ave neighs/atom = 119.57400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.462683525263, Press = 1.51713406655118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8398.8087 -8398.8087 -8480.7114 -8480.7114 316.97193 316.97193 23804.927 23804.927 -441.75633 -441.75633 40000 -8395.847 -8395.847 -8479.383 -8479.383 323.2931 323.2931 23804.273 23804.273 -195.10637 -195.10637 Loop time of 119.666 on 1 procs for 1000 steps with 2000 atoms Performance: 0.722 ns/day, 33.241 hours/ns, 8.357 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.4 | 119.4 | 119.4 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025769 | 0.025769 | 0.025769 | 0.0 | 0.02 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.23339 | 0.23339 | 0.23339 | 0.0 | 0.20 Other | | 0.01082 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239074.0 ave 239074 max 239074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239074 Ave neighs/atom = 119.53700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.468375839104, Press = 1.28614623973492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8395.847 -8395.847 -8479.383 -8479.383 323.2931 323.2931 23804.273 23804.273 -195.10637 -195.10637 41000 -8401.1062 -8401.1062 -8480.624 -8480.624 307.74224 307.74224 23796.783 23796.783 -10.761244 -10.761244 Loop time of 107.678 on 1 procs for 1000 steps with 2000 atoms Performance: 0.802 ns/day, 29.910 hours/ns, 9.287 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.55 | 107.55 | 107.55 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025324 | 0.025324 | 0.025324 | 0.0 | 0.02 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.088255 | 0.088255 | 0.088255 | 0.0 | 0.08 Other | | 0.01063 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239386.0 ave 239386 max 239386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239386 Ave neighs/atom = 119.69300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.414921008184, Press = 1.63763484983142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8401.1062 -8401.1062 -8480.624 -8480.624 307.74224 307.74224 23796.783 23796.783 -10.761244 -10.761244 42000 -8397.8153 -8397.8153 -8477.1753 -8477.1753 307.13114 307.13114 23789.71 23789.71 983.01531 983.01531 Loop time of 107.407 on 1 procs for 1000 steps with 2000 atoms Performance: 0.804 ns/day, 29.835 hours/ns, 9.310 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.21 | 107.21 | 107.21 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040689 | 0.040689 | 0.040689 | 0.0 | 0.04 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.14887 | 0.14887 | 0.14887 | 0.0 | 0.14 Other | | 0.01074 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239270.0 ave 239270 max 239270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239270 Ave neighs/atom = 119.63500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.3981480954, Press = 1.01478961523016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8397.8153 -8397.8153 -8477.1753 -8477.1753 307.13114 307.13114 23789.71 23789.71 983.01531 983.01531 43000 -8397.3282 -8397.3282 -8477.0954 -8477.0954 308.70695 308.70695 23786.154 23786.154 1264.3025 1264.3025 Loop time of 101.473 on 1 procs for 1000 steps with 2000 atoms Performance: 0.851 ns/day, 28.187 hours/ns, 9.855 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.27 | 101.27 | 101.27 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065432 | 0.065432 | 0.065432 | 0.0 | 0.06 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.12791 | 0.12791 | 0.12791 | 0.0 | 0.13 Other | | 0.01055 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239504.0 ave 239504 max 239504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239504 Ave neighs/atom = 119.75200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.351343468572, Press = 0.215149352225343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8397.3282 -8397.3282 -8477.0954 -8477.0954 308.70695 308.70695 23786.154 23786.154 1264.3025 1264.3025 44000 -8402.9871 -8402.9871 -8482.1392 -8482.1392 306.32659 306.32659 23800.111 23800.111 -509.80319 -509.80319 Loop time of 99.8098 on 1 procs for 1000 steps with 2000 atoms Performance: 0.866 ns/day, 27.725 hours/ns, 10.019 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.605 | 99.605 | 99.605 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065644 | 0.065644 | 0.065644 | 0.0 | 0.07 Output | 5.15e-05 | 5.15e-05 | 5.15e-05 | 0.0 | 0.00 Modify | 0.10834 | 0.10834 | 0.10834 | 0.0 | 0.11 Other | | 0.03066 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239858.0 ave 239858 max 239858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239858 Ave neighs/atom = 119.92900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.31234226421, Press = -0.963133348939644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8402.9871 -8402.9871 -8482.1392 -8482.1392 306.32659 306.32659 23800.111 23800.111 -509.80319 -509.80319 45000 -8398.1902 -8398.1902 -8478.0466 -8478.0466 309.05268 309.05268 23841.631 23841.631 -2737.9639 -2737.9639 Loop time of 102.535 on 1 procs for 1000 steps with 2000 atoms Performance: 0.843 ns/day, 28.482 hours/ns, 9.753 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.31 | 102.31 | 102.31 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045585 | 0.045585 | 0.045585 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.16959 | 0.16959 | 0.16959 | 0.0 | 0.17 Other | | 0.01065 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239330.0 ave 239330 max 239330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239330 Ave neighs/atom = 119.66500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 23800.4009568842 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0