# 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 ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 -8514.5876 -8514.5876 -8579.9993 -8579.9993 253.15 253.15 23173.505 23173.505 3014.9828 3014.9828 1000 -8447.2132 -8447.2132 -8510.1471 -8510.1471 243.56076 243.56076 23383.307 23383.307 -2438.0871 -2438.0871 Loop time of 41.252 on 1 procs for 1000 steps with 2000 atoms Performance: 2.094 ns/day, 11.459 hours/ns, 24.241 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.095 | 41.095 | 41.095 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065416 | 0.065416 | 0.065416 | 0.0 | 0.16 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.081231 | 0.081231 | 0.081231 | 0.0 | 0.20 Other | | 0.01039 | | | 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8447.2132 -8447.2132 -8510.1471 -8510.1471 243.56076 243.56076 23383.307 23383.307 -2438.0871 -2438.0871 2000 -8446.3264 -8446.3264 -8510.3472 -8510.3472 247.76709 247.76709 23349.482 23349.482 8.4062393 8.4062393 Loop time of 42.1617 on 1 procs for 1000 steps with 2000 atoms Performance: 2.049 ns/day, 11.712 hours/ns, 23.718 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.992 | 41.992 | 41.992 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05553 | 0.05553 | 0.05553 | 0.0 | 0.13 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.10332 | 0.10332 | 0.10332 | 0.0 | 0.25 Other | | 0.01039 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128244.0 ave 128244 max 128244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128244 Ave neighs/atom = 64.122000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8446.3264 -8446.3264 -8510.3472 -8510.3472 247.76709 247.76709 23349.482 23349.482 8.4062393 8.4062393 3000 -8448.2989 -8448.2989 -8516.6515 -8516.6515 264.53178 264.53178 23336.461 23336.461 229.56391 229.56391 Loop time of 41.6308 on 1 procs for 1000 steps with 2000 atoms Performance: 2.075 ns/day, 11.564 hours/ns, 24.021 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.514 | 41.514 | 41.514 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024703 | 0.024703 | 0.024703 | 0.0 | 0.06 Output | 4.04e-05 | 4.04e-05 | 4.04e-05 | 0.0 | 0.00 Modify | 0.081882 | 0.081882 | 0.081882 | 0.0 | 0.20 Other | | 0.01026 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128180.0 ave 128180 max 128180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128180 Ave neighs/atom = 64.090000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8448.2989 -8448.2989 -8516.6515 -8516.6515 264.53178 264.53178 23336.461 23336.461 229.56391 229.56391 4000 -8445.9338 -8445.9338 -8508.6279 -8508.6279 242.63237 242.63237 23365.706 23365.706 -943.32286 -943.32286 Loop time of 41.0174 on 1 procs for 1000 steps with 2000 atoms Performance: 2.106 ns/day, 11.394 hours/ns, 24.380 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.879 | 40.879 | 40.879 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025555 | 0.025555 | 0.025555 | 0.0 | 0.06 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.10226 | 0.10226 | 0.10226 | 0.0 | 0.25 Other | | 0.01043 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128174.0 ave 128174 max 128174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128174 Ave neighs/atom = 64.087000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8445.9338 -8445.9338 -8508.6279 -8508.6279 242.63237 242.63237 23365.706 23365.706 -943.32286 -943.32286 5000 -8448.1648 -8448.1648 -8516.0272 -8516.0272 262.63458 262.63458 23331.545 23331.545 779.04601 779.04601 Loop time of 42.6777 on 1 procs for 1000 steps with 2000 atoms Performance: 2.024 ns/day, 11.855 hours/ns, 23.431 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.534 | 42.534 | 42.534 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026051 | 0.026051 | 0.026051 | 0.0 | 0.06 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.10688 | 0.10688 | 0.10688 | 0.0 | 0.25 Other | | 0.01037 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128214.0 ave 128214 max 128214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128214 Ave neighs/atom = 64.107000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 249.841198005013, Press = -423.080651344441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8448.1648 -8448.1648 -8516.0272 -8516.0272 262.63458 262.63458 23331.545 23331.545 779.04601 779.04601 6000 -8446.3888 -8446.3888 -8510.7937 -8510.7937 249.25382 249.25382 23343.394 23343.394 649.4181 649.4181 Loop time of 40.7623 on 1 procs for 1000 steps with 2000 atoms Performance: 2.120 ns/day, 11.323 hours/ns, 24.532 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.642 | 40.642 | 40.642 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025181 | 0.025181 | 0.025181 | 0.0 | 0.06 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.08459 | 0.08459 | 0.08459 | 0.0 | 0.21 Other | | 0.01029 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128138.0 ave 128138 max 128138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128138 Ave neighs/atom = 64.069000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.543117046985, Press = 26.6106254692941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8446.3888 -8446.3888 -8510.7937 -8510.7937 249.25382 249.25382 23343.394 23343.394 649.4181 649.4181 7000 -8447.7268 -8447.7268 -8514.9729 -8514.9729 260.24925 260.24925 23388.381 23388.381 -3113.7836 -3113.7836 Loop time of 43.4022 on 1 procs for 1000 steps with 2000 atoms Performance: 1.991 ns/day, 12.056 hours/ns, 23.040 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.211 | 43.211 | 43.211 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065059 | 0.065059 | 0.065059 | 0.0 | 0.15 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.11566 | 0.11566 | 0.11566 | 0.0 | 0.27 Other | | 0.0104 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128208.0 ave 128208 max 128208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128208 Ave neighs/atom = 64.104000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.804359850336, Press = -48.7385087433769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8447.7268 -8447.7268 -8514.9729 -8514.9729 260.24925 260.24925 23388.381 23388.381 -3113.7836 -3113.7836 8000 -8447.9896 -8447.9896 -8512.2903 -8512.2903 248.8502 248.8502 23312.291 23312.291 2487.7611 2487.7611 Loop time of 40.4245 on 1 procs for 1000 steps with 2000 atoms Performance: 2.137 ns/day, 11.229 hours/ns, 24.737 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.271 | 40.271 | 40.271 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026009 | 0.026009 | 0.026009 | 0.0 | 0.06 Output | 2.25e-05 | 2.25e-05 | 2.25e-05 | 0.0 | 0.00 Modify | 0.097056 | 0.097056 | 0.097056 | 0.0 | 0.24 Other | | 0.03034 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128118.0 ave 128118 max 128118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128118 Ave neighs/atom = 64.059000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.8985493768, Press = 2.56818676347741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8447.9896 -8447.9896 -8512.2903 -8512.2903 248.8502 248.8502 23312.291 23312.291 2487.7611 2487.7611 9000 -8447.102 -8447.102 -8510.2425 -8510.2425 244.36043 244.36043 23366.903 23366.903 -1204.4998 -1204.4998 Loop time of 44.1814 on 1 procs for 1000 steps with 2000 atoms Performance: 1.956 ns/day, 12.273 hours/ns, 22.634 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.98 | 43.98 | 43.98 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025044 | 0.025044 | 0.025044 | 0.0 | 0.06 Output | 2.11e-05 | 2.11e-05 | 2.11e-05 | 0.0 | 0.00 Modify | 0.16603 | 0.16603 | 0.16603 | 0.0 | 0.38 Other | | 0.01024 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128154.0 ave 128154 max 128154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128154 Ave neighs/atom = 64.077000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.935756760477, Press = -3.67984074741673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8447.102 -8447.102 -8510.2425 -8510.2425 244.36043 244.36043 23366.903 23366.903 -1204.4998 -1204.4998 10000 -8443.5327 -8443.5327 -8508.9612 -8508.9612 253.21491 253.21491 23340.537 23340.537 991.73793 991.73793 Loop time of 40.0111 on 1 procs for 1000 steps with 2000 atoms Performance: 2.159 ns/day, 11.114 hours/ns, 24.993 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.83 | 39.83 | 39.83 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045316 | 0.045316 | 0.045316 | 0.0 | 0.11 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.12552 | 0.12552 | 0.12552 | 0.0 | 0.31 Other | | 0.01036 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128194.0 ave 128194 max 128194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128194 Ave neighs/atom = 64.097000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.744343568445, Press = -7.95410403661839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8443.5327 -8443.5327 -8508.9612 -8508.9612 253.21491 253.21491 23340.537 23340.537 991.73793 991.73793 11000 -8446.2205 -8446.2205 -8512.2868 -8512.2868 255.68334 255.68334 23359.819 23359.819 -885.83927 -885.83927 Loop time of 41.997 on 1 procs for 1000 steps with 2000 atoms Performance: 2.057 ns/day, 11.666 hours/ns, 23.811 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.85 | 41.85 | 41.85 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029527 | 0.029527 | 0.029527 | 0.0 | 0.07 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.10682 | 0.10682 | 0.10682 | 0.0 | 0.25 Other | | 0.01033 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128232.0 ave 128232 max 128232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128232 Ave neighs/atom = 64.116000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.909867099847, Press = 2.08599418642053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8446.2205 -8446.2205 -8512.2868 -8512.2868 255.68334 255.68334 23359.819 23359.819 -885.83927 -885.83927 12000 -8448.8488 -8448.8488 -8513.857 -8513.857 251.58842 251.58842 23355.917 23355.917 -880.47902 -880.47902 Loop time of 41.4679 on 1 procs for 1000 steps with 2000 atoms Performance: 2.084 ns/day, 11.519 hours/ns, 24.115 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.328 | 41.328 | 41.328 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024915 | 0.024915 | 0.024915 | 0.0 | 0.06 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.10498 | 0.10498 | 0.10498 | 0.0 | 0.25 Other | | 0.01024 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128178.0 ave 128178 max 128178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128178 Ave neighs/atom = 64.089000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.896802143809, Press = -15.4387325907284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8448.8488 -8448.8488 -8513.857 -8513.857 251.58842 251.58842 23355.917 23355.917 -880.47902 -880.47902 13000 -8445.7442 -8445.7442 -8513.2636 -8513.2636 261.30679 261.30679 23323.365 23323.365 1626.235 1626.235 Loop time of 38.2048 on 1 procs for 1000 steps with 2000 atoms Performance: 2.261 ns/day, 10.612 hours/ns, 26.175 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.065 | 38.065 | 38.065 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024745 | 0.024745 | 0.024745 | 0.0 | 0.06 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.1048 | 0.1048 | 0.1048 | 0.0 | 0.27 Other | | 0.01018 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128142.0 ave 128142 max 128142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128142 Ave neighs/atom = 64.071000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.709716236972, Press = 6.0391163740668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8445.7442 -8445.7442 -8513.2636 -8513.2636 261.30679 261.30679 23323.365 23323.365 1626.235 1626.235 14000 -8450.5128 -8450.5128 -8514.3698 -8514.3698 247.13304 247.13304 23367.072 23367.072 -1698.7715 -1698.7715 Loop time of 42.3253 on 1 procs for 1000 steps with 2000 atoms Performance: 2.041 ns/day, 11.757 hours/ns, 23.627 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.124 | 42.124 | 42.124 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044949 | 0.044949 | 0.044949 | 0.0 | 0.11 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.1457 | 0.1457 | 0.1457 | 0.0 | 0.34 Other | | 0.01049 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128172.0 ave 128172 max 128172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128172 Ave neighs/atom = 64.086000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.566607772739, Press = -4.45854130331673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8450.5128 -8450.5128 -8514.3698 -8514.3698 247.13304 247.13304 23367.072 23367.072 -1698.7715 -1698.7715 15000 -8447.2092 -8447.2092 -8511.2431 -8511.2431 247.81779 247.81779 23326.811 23326.811 1519.1225 1519.1225 Loop time of 45.3709 on 1 procs for 1000 steps with 2000 atoms Performance: 1.904 ns/day, 12.603 hours/ns, 22.041 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.209 | 45.209 | 45.209 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025247 | 0.025247 | 0.025247 | 0.0 | 0.06 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.12662 | 0.12662 | 0.12662 | 0.0 | 0.28 Other | | 0.0103 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128142.0 ave 128142 max 128142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128142 Ave neighs/atom = 64.071000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.532840350193, Press = -2.11970448722393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8447.2092 -8447.2092 -8511.2431 -8511.2431 247.81779 247.81779 23326.811 23326.811 1519.1225 1519.1225 16000 -8444.4606 -8444.4606 -8512.2484 -8512.2484 262.34566 262.34566 23358.739 23358.739 -667.83119 -667.83119 Loop time of 40.5851 on 1 procs for 1000 steps with 2000 atoms Performance: 2.129 ns/day, 11.274 hours/ns, 24.640 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.379 | 40.379 | 40.379 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024831 | 0.024831 | 0.024831 | 0.0 | 0.06 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.17115 | 0.17115 | 0.17115 | 0.0 | 0.42 Other | | 0.01044 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128242.0 ave 128242 max 128242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128242 Ave neighs/atom = 64.121000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.612870861798, Press = -0.070139815262616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8444.4606 -8444.4606 -8512.2484 -8512.2484 262.34566 262.34566 23358.739 23358.739 -667.83119 -667.83119 17000 -8449.537 -8449.537 -8512.9099 -8512.9099 245.2599 245.2599 23338.531 23338.531 469.44086 469.44086 Loop time of 38.2078 on 1 procs for 1000 steps with 2000 atoms Performance: 2.261 ns/day, 10.613 hours/ns, 26.173 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.067 | 38.067 | 38.067 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025077 | 0.025077 | 0.025077 | 0.0 | 0.07 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.10541 | 0.10541 | 0.10541 | 0.0 | 0.28 Other | | 0.0102 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128146.0 ave 128146 max 128146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128146 Ave neighs/atom = 64.073000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.682651610127, Press = -3.86955077663718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8449.537 -8449.537 -8512.9099 -8512.9099 245.2599 245.2599 23338.531 23338.531 469.44086 469.44086 18000 -8446.3441 -8446.3441 -8511.4598 -8511.4598 252.00447 252.00447 23345.775 23345.775 204.64164 204.64164 Loop time of 38.9712 on 1 procs for 1000 steps with 2000 atoms Performance: 2.217 ns/day, 10.825 hours/ns, 25.660 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.845 | 38.845 | 38.845 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02476 | 0.02476 | 0.02476 | 0.0 | 0.06 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.091287 | 0.091287 | 0.091287 | 0.0 | 0.23 Other | | 0.01028 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128158.0 ave 128158 max 128158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128158 Ave neighs/atom = 64.079000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.616485580115, Press = 3.17058317595439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8446.3441 -8446.3441 -8511.4598 -8511.4598 252.00447 252.00447 23345.775 23345.775 204.64164 204.64164 19000 -8445.2267 -8445.2267 -8512.0242 -8512.0242 258.513 258.513 23383.923 23383.923 -2349.042 -2349.042 Loop time of 42.7155 on 1 procs for 1000 steps with 2000 atoms Performance: 2.023 ns/day, 11.865 hours/ns, 23.411 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.506 | 42.506 | 42.506 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067418 | 0.067418 | 0.067418 | 0.0 | 0.16 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.13143 | 0.13143 | 0.13143 | 0.0 | 0.31 Other | | 0.01045 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128192.0 ave 128192 max 128192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128192 Ave neighs/atom = 64.096000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.805804221297, Press = -6.78083553522231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8445.2267 -8445.2267 -8512.0242 -8512.0242 258.513 258.513 23383.923 23383.923 -2349.042 -2349.042 20000 -8446.3428 -8446.3428 -8514.1148 -8514.1148 262.28467 262.28467 23322.136 23322.136 1660.1406 1660.1406 Loop time of 39.1599 on 1 procs for 1000 steps with 2000 atoms Performance: 2.206 ns/day, 10.878 hours/ns, 25.536 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.934 | 38.934 | 38.934 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055283 | 0.055283 | 0.055283 | 0.0 | 0.14 Output | 2.17e-05 | 2.17e-05 | 2.17e-05 | 0.0 | 0.00 Modify | 0.14583 | 0.14583 | 0.14583 | 0.0 | 0.37 Other | | 0.02427 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128114.0 ave 128114 max 128114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128114 Ave neighs/atom = 64.057000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.852565768717, Press = 0.528528083764241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8446.3428 -8446.3428 -8514.1148 -8514.1148 262.28467 262.28467 23322.136 23322.136 1660.1406 1660.1406 21000 -8446.1569 -8446.1569 -8511.0882 -8511.0882 251.29095 251.29095 23368.069 23368.069 -1264.2392 -1264.2392 Loop time of 39.9636 on 1 procs for 1000 steps with 2000 atoms Performance: 2.162 ns/day, 11.101 hours/ns, 25.023 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.821 | 39.821 | 39.821 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024929 | 0.024929 | 0.024929 | 0.0 | 0.06 Output | 3.96e-05 | 3.96e-05 | 3.96e-05 | 0.0 | 0.00 Modify | 0.10774 | 0.10774 | 0.10774 | 0.0 | 0.27 Other | | 0.01019 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128166.0 ave 128166 max 128166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128166 Ave neighs/atom = 64.083000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.865085509728, Press = -1.07406846583418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8446.1569 -8446.1569 -8511.0882 -8511.0882 251.29095 251.29095 23368.069 23368.069 -1264.2392 -1264.2392 22000 -8449.2424 -8449.2424 -8513.77 -8513.77 249.72835 249.72835 23326.264 23326.264 1243.7407 1243.7407 Loop time of 40.5811 on 1 procs for 1000 steps with 2000 atoms Performance: 2.129 ns/day, 11.273 hours/ns, 24.642 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.401 | 40.401 | 40.401 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04498 | 0.04498 | 0.04498 | 0.0 | 0.11 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.12515 | 0.12515 | 0.12515 | 0.0 | 0.31 Other | | 0.01038 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128170.0 ave 128170 max 128170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128170 Ave neighs/atom = 64.085000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.738773136556, Press = -2.2705012875723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8449.2424 -8449.2424 -8513.77 -8513.77 249.72835 249.72835 23326.264 23326.264 1243.7407 1243.7407 23000 -8447.5244 -8447.5244 -8513.1763 -8513.1763 254.0795 254.0795 23358.406 23358.406 -893.47181 -893.47181 Loop time of 39.6263 on 1 procs for 1000 steps with 2000 atoms Performance: 2.180 ns/day, 11.007 hours/ns, 25.236 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.487 | 39.487 | 39.487 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025033 | 0.025033 | 0.025033 | 0.0 | 0.06 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.10456 | 0.10456 | 0.10456 | 0.0 | 0.26 Other | | 0.01014 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128146.0 ave 128146 max 128146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128146 Ave neighs/atom = 64.073000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.841706019339, Press = 0.61147635231523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8447.5244 -8447.5244 -8513.1763 -8513.1763 254.0795 254.0795 23358.406 23358.406 -893.47181 -893.47181 24000 -8444.7824 -8444.7824 -8510.474 -8510.474 254.23336 254.23336 23353.488 23353.488 -75.070969 -75.070969 Loop time of 38.4357 on 1 procs for 1000 steps with 2000 atoms Performance: 2.248 ns/day, 10.677 hours/ns, 26.017 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.289 | 38.289 | 38.289 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024862 | 0.024862 | 0.024862 | 0.0 | 0.06 Output | 2.23e-05 | 2.23e-05 | 2.23e-05 | 0.0 | 0.00 Modify | 0.091641 | 0.091641 | 0.091641 | 0.0 | 0.24 Other | | 0.03026 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128156.0 ave 128156 max 128156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128156 Ave neighs/atom = 64.078000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.91260551228, Press = -3.28488048215321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8444.7824 -8444.7824 -8510.474 -8510.474 254.23336 254.23336 23353.488 23353.488 -75.070969 -75.070969 25000 -8449.9739 -8449.9739 -8513.3512 -8513.3512 245.27671 245.27671 23318.841 23318.841 1790.3306 1790.3306 Loop time of 39.888 on 1 procs for 1000 steps with 2000 atoms Performance: 2.166 ns/day, 11.080 hours/ns, 25.070 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.745 | 39.745 | 39.745 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024856 | 0.024856 | 0.024856 | 0.0 | 0.06 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.10768 | 0.10768 | 0.10768 | 0.0 | 0.27 Other | | 0.0102 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128228.0 ave 128228 max 128228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128228 Ave neighs/atom = 64.114000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.905688628893, Press = 0.722512077996537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8449.9739 -8449.9739 -8513.3512 -8513.3512 245.27671 245.27671 23318.841 23318.841 1790.3306 1790.3306 26000 -8445.3319 -8445.3319 -8512.5084 -8512.5084 259.98002 259.98002 23394.734 23394.734 -3166.1383 -3166.1383 Loop time of 38.8105 on 1 procs for 1000 steps with 2000 atoms Performance: 2.226 ns/day, 10.781 hours/ns, 25.766 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.69 | 38.69 | 38.69 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024961 | 0.024961 | 0.024961 | 0.0 | 0.06 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.085132 | 0.085132 | 0.085132 | 0.0 | 0.22 Other | | 0.01029 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128152.0 ave 128152 max 128152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128152 Ave neighs/atom = 64.076000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.839624045598, Press = -1.79205628017584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8445.3319 -8445.3319 -8512.5084 -8512.5084 259.98002 259.98002 23394.734 23394.734 -3166.1383 -3166.1383 27000 -8446.9765 -8446.9765 -8512.7391 -8512.7391 254.50797 254.50797 23306.665 23306.665 2753.6121 2753.6121 Loop time of 43.5405 on 1 procs for 1000 steps with 2000 atoms Performance: 1.984 ns/day, 12.095 hours/ns, 22.967 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.35 | 43.35 | 43.35 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033359 | 0.033359 | 0.033359 | 0.0 | 0.08 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.14634 | 0.14634 | 0.14634 | 0.0 | 0.34 Other | | 0.0104 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128170.0 ave 128170 max 128170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128170 Ave neighs/atom = 64.085000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.845639076318, Press = -2.21696254687787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8446.9765 -8446.9765 -8512.7391 -8512.7391 254.50797 254.50797 23306.665 23306.665 2753.6121 2753.6121 28000 -8450.303 -8450.303 -8514.7328 -8514.7328 249.35009 249.35009 23348.741 23348.741 -514.11229 -514.11229 Loop time of 39.7429 on 1 procs for 1000 steps with 2000 atoms Performance: 2.174 ns/day, 11.040 hours/ns, 25.162 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.622 | 39.622 | 39.622 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024959 | 0.024959 | 0.024959 | 0.0 | 0.06 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.085218 | 0.085218 | 0.085218 | 0.0 | 0.21 Other | | 0.01028 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128188.0 ave 128188 max 128188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128188 Ave neighs/atom = 64.094000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.85988819471, Press = 0.939122082751141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8450.303 -8450.303 -8514.7328 -8514.7328 249.35009 249.35009 23348.741 23348.741 -514.11229 -514.11229 29000 -8446.0874 -8446.0874 -8511.0586 -8511.0586 251.44537 251.44537 23353.854 23353.854 -289.08939 -289.08939 Loop time of 41.8248 on 1 procs for 1000 steps with 2000 atoms Performance: 2.066 ns/day, 11.618 hours/ns, 23.909 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.671 | 41.671 | 41.671 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045366 | 0.045366 | 0.045366 | 0.0 | 0.11 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.097711 | 0.097711 | 0.097711 | 0.0 | 0.23 Other | | 0.01043 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128140.0 ave 128140 max 128140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128140 Ave neighs/atom = 64.070000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.802070169395, Press = -1.97427414181445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8446.0874 -8446.0874 -8511.0586 -8511.0586 251.44537 251.44537 23353.854 23353.854 -289.08939 -289.08939 30000 -8449.7433 -8449.7433 -8513.2557 -8513.2557 245.79971 245.79971 23330.357 23330.357 1018.2093 1018.2093 Loop time of 42.7007 on 1 procs for 1000 steps with 2000 atoms Performance: 2.023 ns/day, 11.861 hours/ns, 23.419 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.525 | 42.525 | 42.525 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025202 | 0.025202 | 0.025202 | 0.0 | 0.06 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.14009 | 0.14009 | 0.14009 | 0.0 | 0.33 Other | | 0.0106 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128178.0 ave 128178 max 128178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128178 Ave neighs/atom = 64.089000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.81783059005, Press = -0.192901396845636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8449.7433 -8449.7433 -8513.2557 -8513.2557 245.79971 245.79971 23330.357 23330.357 1018.2093 1018.2093 31000 -8447.2595 -8447.2595 -8511.7819 -8511.7819 249.70866 249.70866 23376.865 23376.865 -1990.7009 -1990.7009 Loop time of 40.2445 on 1 procs for 1000 steps with 2000 atoms Performance: 2.147 ns/day, 11.179 hours/ns, 24.848 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.104 | 40.104 | 40.104 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024652 | 0.024652 | 0.024652 | 0.0 | 0.06 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.10518 | 0.10518 | 0.10518 | 0.0 | 0.26 Other | | 0.01057 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128200.0 ave 128200 max 128200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128200 Ave neighs/atom = 64.100000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.729147563353, Press = -1.15662545359025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8447.2595 -8447.2595 -8511.7819 -8511.7819 249.70866 249.70866 23376.865 23376.865 -1990.7009 -1990.7009 32000 -8446.0857 -8446.0857 -8512.5482 -8512.5482 257.2166 257.2166 23299.863 23299.863 3302.0065 3302.0065 Loop time of 38.4797 on 1 procs for 1000 steps with 2000 atoms Performance: 2.245 ns/day, 10.689 hours/ns, 25.988 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.318 | 38.318 | 38.318 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045189 | 0.045189 | 0.045189 | 0.0 | 0.12 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.086261 | 0.086261 | 0.086261 | 0.0 | 0.22 Other | | 0.03062 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128182.0 ave 128182 max 128182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128182 Ave neighs/atom = 64.091000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.700237537702, Press = -2.16946683005586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8446.0857 -8446.0857 -8512.5482 -8512.5482 257.2166 257.2166 23299.863 23299.863 3302.0065 3302.0065 33000 -8447.6125 -8447.6125 -8513.3571 -8513.3571 254.43866 254.43866 23364.878 23364.878 -1419.5796 -1419.5796 Loop time of 41.1121 on 1 procs for 1000 steps with 2000 atoms Performance: 2.102 ns/day, 11.420 hours/ns, 24.324 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.931 | 40.931 | 40.931 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045395 | 0.045395 | 0.045395 | 0.0 | 0.11 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.12562 | 0.12562 | 0.12562 | 0.0 | 0.31 Other | | 0.01034 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128170.0 ave 128170 max 128170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128170 Ave neighs/atom = 64.085000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.700538178033, Press = 1.53217787239018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8447.6125 -8447.6125 -8513.3571 -8513.3571 254.43866 254.43866 23364.878 23364.878 -1419.5796 -1419.5796 34000 -8444.7604 -8444.7604 -8512.4933 -8512.4933 262.13318 262.13318 23353.311 23353.311 -419.03166 -419.03166 Loop time of 40.1093 on 1 procs for 1000 steps with 2000 atoms Performance: 2.154 ns/day, 11.141 hours/ns, 24.932 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.94 | 39.94 | 39.94 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044985 | 0.044985 | 0.044985 | 0.0 | 0.11 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.11372 | 0.11372 | 0.11372 | 0.0 | 0.28 Other | | 0.01044 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128146.0 ave 128146 max 128146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128146 Ave neighs/atom = 64.073000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.722322086076, Press = -2.54228015944273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8444.7604 -8444.7604 -8512.4933 -8512.4933 262.13318 262.13318 23353.311 23353.311 -419.03166 -419.03166 35000 -8451.2702 -8451.2702 -8513.684 -8513.684 241.54775 241.54775 23321.452 23321.452 1464.4006 1464.4006 Loop time of 38.3784 on 1 procs for 1000 steps with 2000 atoms Performance: 2.251 ns/day, 10.661 hours/ns, 26.056 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.246 | 38.246 | 38.246 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025086 | 0.025086 | 0.025086 | 0.0 | 0.07 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.097401 | 0.097401 | 0.097401 | 0.0 | 0.25 Other | | 0.01039 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128170.0 ave 128170 max 128170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128170 Ave neighs/atom = 64.085000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.718007559762, Press = 0.75004783488067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8451.2702 -8451.2702 -8513.684 -8513.684 241.54775 241.54775 23321.452 23321.452 1464.4006 1464.4006 36000 -8445.2006 -8445.2006 -8512.5165 -8512.5165 260.5192 260.5192 23373.396 23373.396 -1820.8261 -1820.8261 Loop time of 39.4487 on 1 procs for 1000 steps with 2000 atoms Performance: 2.190 ns/day, 10.958 hours/ns, 25.349 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.328 | 39.328 | 39.328 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024821 | 0.024821 | 0.024821 | 0.0 | 0.06 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.085228 | 0.085228 | 0.085228 | 0.0 | 0.22 Other | | 0.01034 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128192.0 ave 128192 max 128192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128192 Ave neighs/atom = 64.096000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.673886947127, Press = -1.06565664158332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8445.2006 -8445.2006 -8512.5165 -8512.5165 260.5192 260.5192 23373.396 23373.396 -1820.8261 -1820.8261 37000 -8447.33 -8447.33 -8514.19 -8514.19 258.75544 258.75544 23338.812 23338.812 362.39612 362.39612 Loop time of 40.4094 on 1 procs for 1000 steps with 2000 atoms Performance: 2.138 ns/day, 11.225 hours/ns, 24.747 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.262 | 40.262 | 40.262 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025346 | 0.025346 | 0.025346 | 0.0 | 0.06 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.090747 | 0.090747 | 0.090747 | 0.0 | 0.22 Other | | 0.03078 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128146.0 ave 128146 max 128146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128146 Ave neighs/atom = 64.073000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.686808552697, Press = -0.87206342961667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8447.33 -8447.33 -8514.19 -8514.19 258.75544 258.75544 23338.812 23338.812 362.39612 362.39612 38000 -8449.1993 -8449.1993 -8513.9504 -8513.9504 250.59324 250.59324 23347.685 23347.685 -298.12966 -298.12966 Loop time of 39.7464 on 1 procs for 1000 steps with 2000 atoms Performance: 2.174 ns/day, 11.041 hours/ns, 25.160 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.562 | 39.562 | 39.562 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045008 | 0.045008 | 0.045008 | 0.0 | 0.11 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.12872 | 0.12872 | 0.12872 | 0.0 | 0.32 Other | | 0.01036 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128180.0 ave 128180 max 128180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128180 Ave neighs/atom = 64.090000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.700559192408, Press = -0.364682807545922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8449.1993 -8449.1993 -8513.9504 -8513.9504 250.59324 250.59324 23347.685 23347.685 -298.12966 -298.12966 39000 -8444.1632 -8444.1632 -8510.5781 -8510.5781 257.03252 257.03252 23340.329 23340.329 723.25183 723.25183 Loop time of 37.5498 on 1 procs for 1000 steps with 2000 atoms Performance: 2.301 ns/day, 10.430 hours/ns, 26.631 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.416 | 37.416 | 37.416 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024881 | 0.024881 | 0.024881 | 0.0 | 0.07 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.09864 | 0.09864 | 0.09864 | 0.0 | 0.26 Other | | 0.01036 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128140.0 ave 128140 max 128140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128140 Ave neighs/atom = 64.070000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.722191461279, Press = -0.873023279452074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8444.1632 -8444.1632 -8510.5781 -8510.5781 257.03252 257.03252 23340.329 23340.329 723.25183 723.25183 40000 -8448.692 -8448.692 -8513.0271 -8513.0271 248.98353 248.98353 23355.281 23355.281 -744.50693 -744.50693 Loop time of 36.0574 on 1 procs for 1000 steps with 2000 atoms Performance: 2.396 ns/day, 10.016 hours/ns, 27.734 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.933 | 35.933 | 35.933 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02496 | 0.02496 | 0.02496 | 0.0 | 0.07 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.089322 | 0.089322 | 0.089322 | 0.0 | 0.25 Other | | 0.01025 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128222.0 ave 128222 max 128222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128222 Ave neighs/atom = 64.111000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.792855625419, Press = 0.397042952204269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8448.692 -8448.692 -8513.0271 -8513.0271 248.98353 248.98353 23355.281 23355.281 -744.50693 -744.50693 41000 -8444.642 -8444.642 -8511.9677 -8511.9677 260.55748 260.55748 23354.84 23354.84 -363.03319 -363.03319 Loop time of 37.1091 on 1 procs for 1000 steps with 2000 atoms Performance: 2.328 ns/day, 10.308 hours/ns, 26.948 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.967 | 36.967 | 36.967 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025108 | 0.025108 | 0.025108 | 0.0 | 0.07 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.10687 | 0.10687 | 0.10687 | 0.0 | 0.29 Other | | 0.01049 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128184.0 ave 128184 max 128184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128184 Ave neighs/atom = 64.092000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.813075055604, Press = -2.7214954200515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8444.642 -8444.642 -8511.9677 -8511.9677 260.55748 260.55748 23354.84 23354.84 -363.03319 -363.03319 42000 -8448.458 -8448.458 -8512.5743 -8512.5743 248.13652 248.13652 23317.826 23317.826 1860.4181 1860.4181 Loop time of 35.4895 on 1 procs for 1000 steps with 2000 atoms Performance: 2.435 ns/day, 9.858 hours/ns, 28.177 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.325 | 35.325 | 35.325 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045549 | 0.045549 | 0.045549 | 0.0 | 0.13 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.10818 | 0.10818 | 0.10818 | 0.0 | 0.30 Other | | 0.01055 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128200.0 ave 128200 max 128200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128200 Ave neighs/atom = 64.100000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.803532290959, Press = 1.20322973944745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8448.458 -8448.458 -8512.5743 -8512.5743 248.13652 248.13652 23317.826 23317.826 1860.4181 1860.4181 43000 -8446.9558 -8446.9558 -8512.3984 -8512.3984 253.26964 253.26964 23376.753 23376.753 -1990.6816 -1990.6816 Loop time of 39.495 on 1 procs for 1000 steps with 2000 atoms Performance: 2.188 ns/day, 10.971 hours/ns, 25.320 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.35 | 39.35 | 39.35 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025466 | 0.025466 | 0.025466 | 0.0 | 0.06 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.10906 | 0.10906 | 0.10906 | 0.0 | 0.28 Other | | 0.01061 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128200.0 ave 128200 max 128200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128200 Ave neighs/atom = 64.100000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.787376245691, Press = -0.894146810304116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8446.9558 -8446.9558 -8512.3984 -8512.3984 253.26964 253.26964 23376.753 23376.753 -1990.6816 -1990.6816 44000 -8446.7904 -8446.7904 -8511.3616 -8511.3616 249.89733 249.89733 23336.646 23336.646 818.30093 818.30093 Loop time of 35.7638 on 1 procs for 1000 steps with 2000 atoms Performance: 2.416 ns/day, 9.934 hours/ns, 27.961 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.642 | 35.642 | 35.642 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025374 | 0.025374 | 0.025374 | 0.0 | 0.07 Output | 5.35e-05 | 5.35e-05 | 5.35e-05 | 0.0 | 0.00 Modify | 0.086123 | 0.086123 | 0.086123 | 0.0 | 0.24 Other | | 0.01044 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128180.0 ave 128180 max 128180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128180 Ave neighs/atom = 64.090000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.734036656887, Press = -0.550677344582594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8446.7904 -8446.7904 -8511.3616 -8511.3616 249.89733 249.89733 23336.646 23336.646 818.30093 818.30093 45000 -8448.6388 -8448.6388 -8513.1883 -8513.1883 249.81339 249.81339 23352.536 23352.536 -449.77674 -449.77674 Loop time of 34.9519 on 1 procs for 1000 steps with 2000 atoms Performance: 2.472 ns/day, 9.709 hours/ns, 28.611 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.805 | 34.805 | 34.805 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025374 | 0.025374 | 0.025374 | 0.0 | 0.07 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.1107 | 0.1107 | 0.1107 | 0.0 | 0.32 Other | | 0.01045 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128208.0 ave 128208 max 128208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128208 Ave neighs/atom = 64.104000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.732238687971, Press = -0.186308496055153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8448.6388 -8448.6388 -8513.1883 -8513.1883 249.81339 249.81339 23352.536 23352.536 -449.77674 -449.77674 46000 -8442.6194 -8442.6194 -8509.1539 -8509.1539 257.49528 257.49528 23370.285 23370.285 -1093.7036 -1093.7036 Loop time of 33.3417 on 1 procs for 1000 steps with 2000 atoms Performance: 2.591 ns/day, 9.262 hours/ns, 29.992 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.214 | 33.214 | 33.214 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02516 | 0.02516 | 0.02516 | 0.0 | 0.08 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.091683 | 0.091683 | 0.091683 | 0.0 | 0.27 Other | | 0.01047 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128182.0 ave 128182 max 128182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128182 Ave neighs/atom = 64.091000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.784821089378, Press = -2.75189483016475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8442.6194 -8442.6194 -8509.1539 -8509.1539 257.49528 257.49528 23370.285 23370.285 -1093.7036 -1093.7036 47000 -8447.8164 -8447.8164 -8512.5701 -8512.5701 250.60344 250.60344 23303.589 23303.589 3020.1808 3020.1808 Loop time of 33.3037 on 1 procs for 1000 steps with 2000 atoms Performance: 2.594 ns/day, 9.251 hours/ns, 30.027 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.18 | 33.18 | 33.18 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025085 | 0.025085 | 0.025085 | 0.0 | 0.08 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.088163 | 0.088163 | 0.088163 | 0.0 | 0.26 Other | | 0.01042 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128176.0 ave 128176 max 128176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128176 Ave neighs/atom = 64.088000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.819792408695, Press = 0.642138020543206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8447.8164 -8447.8164 -8512.5701 -8512.5701 250.60344 250.60344 23303.589 23303.589 3020.1808 3020.1808 48000 -8446.3156 -8446.3156 -8511.3909 -8511.3909 251.84806 251.84806 23367.852 23367.852 -1202.8576 -1202.8576 Loop time of 33.9197 on 1 procs for 1000 steps with 2000 atoms Performance: 2.547 ns/day, 9.422 hours/ns, 29.481 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.798 | 33.798 | 33.798 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025187 | 0.025187 | 0.025187 | 0.0 | 0.07 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.08614 | 0.08614 | 0.08614 | 0.0 | 0.25 Other | | 0.01043 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128218.0 ave 128218 max 128218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128218 Ave neighs/atom = 64.109000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.856653052609, Press = -0.11141145367645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8446.3156 -8446.3156 -8511.3909 -8511.3909 251.84806 251.84806 23367.852 23367.852 -1202.8576 -1202.8576 49000 -8446.8119 -8446.8119 -8513.1375 -8513.1375 256.68701 256.68701 23328.84 23328.84 1218.6295 1218.6295 Loop time of 35.1405 on 1 procs for 1000 steps with 2000 atoms Performance: 2.459 ns/day, 9.761 hours/ns, 28.457 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.01 | 35.01 | 35.01 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025295 | 0.025295 | 0.025295 | 0.0 | 0.07 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.094249 | 0.094249 | 0.094249 | 0.0 | 0.27 Other | | 0.01051 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128196.0 ave 128196 max 128196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128196 Ave neighs/atom = 64.098000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.922320534096, Press = -0.998858539272252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8446.8119 -8446.8119 -8513.1375 -8513.1375 256.68701 256.68701 23328.84 23328.84 1218.6295 1218.6295 50000 -8445.6235 -8445.6235 -8512.0994 -8512.0994 257.2689 257.2689 23359.089 23359.089 -725.62678 -725.62678 Loop time of 33.8963 on 1 procs for 1000 steps with 2000 atoms Performance: 2.549 ns/day, 9.416 hours/ns, 29.502 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.775 | 33.775 | 33.775 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025136 | 0.025136 | 0.025136 | 0.0 | 0.07 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.085421 | 0.085421 | 0.085421 | 0.0 | 0.25 Other | | 0.01039 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128178.0 ave 128178 max 128178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128178 Ave neighs/atom = 64.089000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.915657077211, Press = 0.319724301374373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8445.6235 -8445.6235 -8512.0994 -8512.0994 257.2689 257.2689 23359.089 23359.089 -725.62678 -725.62678 51000 -8448.268 -8448.268 -8512.3984 -8512.3984 248.19135 248.19135 23349.139 23349.139 -138.16626 -138.16626 Loop time of 33.9935 on 1 procs for 1000 steps with 2000 atoms Performance: 2.542 ns/day, 9.443 hours/ns, 29.417 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.853 | 33.853 | 33.853 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044881 | 0.044881 | 0.044881 | 0.0 | 0.13 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.085632 | 0.085632 | 0.085632 | 0.0 | 0.25 Other | | 0.01029 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128170.0 ave 128170 max 128170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128170 Ave neighs/atom = 64.085000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.890161663475, Press = -1.23237334092734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8448.268 -8448.268 -8512.3984 -8512.3984 248.19135 248.19135 23349.139 23349.139 -138.16626 -138.16626 52000 -8444.2199 -8444.2199 -8509.5758 -8509.5758 252.93408 252.93408 23327.013 23327.013 1740.2938 1740.2938 Loop time of 33.8919 on 1 procs for 1000 steps with 2000 atoms Performance: 2.549 ns/day, 9.414 hours/ns, 29.506 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.769 | 33.769 | 33.769 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025188 | 0.025188 | 0.025188 | 0.0 | 0.07 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.086938 | 0.086938 | 0.086938 | 0.0 | 0.26 Other | | 0.01043 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128178.0 ave 128178 max 128178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128178 Ave neighs/atom = 64.089000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.897841831895, Press = -0.0392966982048543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8444.2199 -8444.2199 -8509.5758 -8509.5758 252.93408 252.93408 23327.013 23327.013 1740.2938 1740.2938 53000 -8447.7237 -8447.7237 -8514.9384 -8514.9384 260.12773 260.12773 23382.208 23382.208 -2835.1691 -2835.1691 Loop time of 32.7924 on 1 procs for 1000 steps with 2000 atoms Performance: 2.635 ns/day, 9.109 hours/ns, 30.495 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.671 | 32.671 | 32.671 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02518 | 0.02518 | 0.02518 | 0.0 | 0.08 Output | 2.23e-05 | 2.23e-05 | 2.23e-05 | 0.0 | 0.00 Modify | 0.085861 | 0.085861 | 0.085861 | 0.0 | 0.26 Other | | 0.01049 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128198.0 ave 128198 max 128198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128198 Ave neighs/atom = 64.099000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.952192681617, Press = -0.572807021717684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8447.7237 -8447.7237 -8514.9384 -8514.9384 260.12773 260.12773 23382.208 23382.208 -2835.1691 -2835.1691 54000 -8445.3054 -8445.3054 -8511.7859 -8511.7859 257.28628 257.28628 23309.135 23309.135 2727.4099 2727.4099 Loop time of 32.3211 on 1 procs for 1000 steps with 2000 atoms Performance: 2.673 ns/day, 8.978 hours/ns, 30.940 timesteps/s 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.199 | 32.199 | 32.199 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025046 | 0.025046 | 0.025046 | 0.0 | 0.08 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.086406 | 0.086406 | 0.086406 | 0.0 | 0.27 Other | | 0.01039 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128156.0 ave 128156 max 128156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128156 Ave neighs/atom = 64.078000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.96176960066, Press = -1.43515768891373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8445.3054 -8445.3054 -8511.7859 -8511.7859 257.28628 257.28628 23309.135 23309.135 2727.4099 2727.4099 55000 -8447.4938 -8447.4938 -8513.0478 -8513.0478 253.70067 253.70067 23356.236 23356.236 -841.76354 -841.76354 Loop time of 31.2173 on 1 procs for 1000 steps with 2000 atoms Performance: 2.768 ns/day, 8.671 hours/ns, 32.033 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.097 | 31.097 | 31.097 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024726 | 0.024726 | 0.024726 | 0.0 | 0.08 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.084955 | 0.084955 | 0.084955 | 0.0 | 0.27 Other | | 0.01038 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128212.0 ave 128212 max 128212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128212 Ave neighs/atom = 64.106000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.978729776367, Press = 0.716618812652562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8447.4938 -8447.4938 -8513.0478 -8513.0478 253.70067 253.70067 23356.236 23356.236 -841.76354 -841.76354 56000 -8445.2746 -8445.2746 -8511.8279 -8511.8279 257.56811 257.56811 23350.606 23350.606 -189.60461 -189.60461 Loop time of 31.0222 on 1 procs for 1000 steps with 2000 atoms Performance: 2.785 ns/day, 8.617 hours/ns, 32.235 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.902 | 30.902 | 30.902 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024995 | 0.024995 | 0.024995 | 0.0 | 0.08 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.084922 | 0.084922 | 0.084922 | 0.0 | 0.27 Other | | 0.01033 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128196.0 ave 128196 max 128196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128196 Ave neighs/atom = 64.098000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.011034896576, Press = -0.784446081034723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8445.2746 -8445.2746 -8511.8279 -8511.8279 257.56811 257.56811 23350.606 23350.606 -189.60461 -189.60461 57000 -8446.8609 -8446.8609 -8511.1632 -8511.1632 248.85657 248.85657 23337.379 23337.379 751.65484 751.65484 Loop time of 30.5804 on 1 procs for 1000 steps with 2000 atoms Performance: 2.825 ns/day, 8.495 hours/ns, 32.701 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.462 | 30.462 | 30.462 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024507 | 0.024507 | 0.024507 | 0.0 | 0.08 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.083704 | 0.083704 | 0.083704 | 0.0 | 0.27 Other | | 0.01022 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128210.0 ave 128210 max 128210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128210 Ave neighs/atom = 64.105000 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 23346.9924337536 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0