# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.1465589627623562*${_u_distance} variable latticeconst_converted equal 3.1465589627623562*1 lattice bcc ${latticeconst_converted} lattice bcc 3.14655896276236 Lattice spacing in x,y,z = 3.1465590 3.1465590 3.1465590 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.465590 31.465590 31.465590) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 kim_interactions Mo #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_380272712420_000 pair_coeff * * Mo #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31153.5557782513 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31153.5557782513/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31153.5557782513/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31153.5557782513/(1*1*${_u_distance}) variable V0_metal equal 31153.5557782513/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31153.5557782513*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31153.5557782513 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13554.588 -13554.588 -13620 -13620 253.15 253.15 31153.556 31153.556 2242.6897 2242.6897 1000 -13487.912 -13487.912 -13559.462 -13559.462 276.90785 276.90785 31307.472 31307.472 -2232.9967 -2232.9967 Loop time of 65.5021 on 1 procs for 1000 steps with 2000 atoms Performance: 1.319 ns/day, 18.195 hours/ns, 15.267 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.368 | 65.368 | 65.368 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035988 | 0.035988 | 0.035988 | 0.0 | 0.05 Output | 6.55e-05 | 6.55e-05 | 6.55e-05 | 0.0 | 0.00 Modify | 0.086041 | 0.086041 | 0.086041 | 0.0 | 0.13 Other | | 0.01237 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 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: 272000.0 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13487.912 -13487.912 -13559.462 -13559.462 276.90785 276.90785 31307.472 31307.472 -2232.9967 -2232.9967 2000 -13486.418 -13486.418 -13552.492 -13552.492 255.71259 255.71259 31262.84 31262.84 2714.946 2714.946 Loop time of 68.0039 on 1 procs for 1000 steps with 2000 atoms Performance: 1.271 ns/day, 18.890 hours/ns, 14.705 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.851 | 67.851 | 67.851 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03403 | 0.03403 | 0.03403 | 0.0 | 0.05 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.10617 | 0.10617 | 0.10617 | 0.0 | 0.16 Other | | 0.0123 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469.00 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272046.0 ave 272046 max 272046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272046 Ave neighs/atom = 136.02300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13486.418 -13486.418 -13552.492 -13552.492 255.71259 255.71259 31262.84 31262.84 2714.946 2714.946 3000 -13489.388 -13489.388 -13552.929 -13552.929 245.91158 245.91158 31300.257 31300.257 -841.91983 -841.91983 Loop time of 66.0574 on 1 procs for 1000 steps with 2000 atoms Performance: 1.308 ns/day, 18.349 hours/ns, 15.138 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.922 | 65.922 | 65.922 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034912 | 0.034912 | 0.034912 | 0.0 | 0.05 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.087703 | 0.087703 | 0.087703 | 0.0 | 0.13 Other | | 0.01243 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272042.0 ave 272042 max 272042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272042 Ave neighs/atom = 136.02100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13489.388 -13489.388 -13552.929 -13552.929 245.91158 245.91158 31300.257 31300.257 -841.91983 -841.91983 4000 -13486.127 -13486.127 -13549.652 -13549.652 245.84743 245.84743 31286.817 31286.817 563.07526 563.07526 Loop time of 66.7632 on 1 procs for 1000 steps with 2000 atoms Performance: 1.294 ns/day, 18.545 hours/ns, 14.978 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.629 | 66.629 | 66.629 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034123 | 0.034123 | 0.034123 | 0.0 | 0.05 Output | 4.87e-05 | 4.87e-05 | 4.87e-05 | 0.0 | 0.00 Modify | 0.08797 | 0.08797 | 0.08797 | 0.0 | 0.13 Other | | 0.01247 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467.00 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272038.0 ave 272038 max 272038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272038 Ave neighs/atom = 136.01900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13486.127 -13486.127 -13549.652 -13549.652 245.84743 245.84743 31286.817 31286.817 563.07526 563.07526 5000 -13489.733 -13489.733 -13553.293 -13553.293 245.9818 245.9818 31281.489 31281.489 538.43013 538.43013 Loop time of 67.0461 on 1 procs for 1000 steps with 2000 atoms Performance: 1.289 ns/day, 18.624 hours/ns, 14.915 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.853 | 66.853 | 66.853 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054054 | 0.054054 | 0.054054 | 0.0 | 0.08 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.12699 | 0.12699 | 0.12699 | 0.0 | 0.19 Other | | 0.01218 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465.00 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272054.0 ave 272054 max 272054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272054 Ave neighs/atom = 136.02700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.234028919564, Press = 23.8559790030295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13489.733 -13489.733 -13553.293 -13553.293 245.9818 245.9818 31281.489 31281.489 538.43013 538.43013 6000 -13486.24 -13486.24 -13553.454 -13553.454 260.12486 260.12486 31322.046 31322.046 -2662.1466 -2662.1466 Loop time of 65.8467 on 1 procs for 1000 steps with 2000 atoms Performance: 1.312 ns/day, 18.291 hours/ns, 15.187 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.709 | 65.709 | 65.709 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034259 | 0.034259 | 0.034259 | 0.0 | 0.05 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.091501 | 0.091501 | 0.091501 | 0.0 | 0.14 Other | | 0.01223 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457.00 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272066.0 ave 272066 max 272066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272066 Ave neighs/atom = 136.03300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.726259070325, Press = -89.1942886224008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13486.24 -13486.24 -13553.454 -13553.454 260.12486 260.12486 31322.046 31322.046 -2662.1466 -2662.1466 7000 -13492.806 -13492.806 -13555.355 -13555.355 242.07306 242.07306 31248.65 31248.65 3088.9059 3088.9059 Loop time of 65.4003 on 1 procs for 1000 steps with 2000 atoms Performance: 1.321 ns/day, 18.167 hours/ns, 15.290 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.243 | 65.243 | 65.243 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054263 | 0.054263 | 0.054263 | 0.0 | 0.08 Output | 4.2e-05 | 4.2e-05 | 4.2e-05 | 0.0 | 0.00 Modify | 0.091183 | 0.091183 | 0.091183 | 0.0 | 0.14 Other | | 0.01225 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456.00 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272032.0 ave 272032 max 272032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272032 Ave neighs/atom = 136.01600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.052499848527, Press = -7.72753117744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13492.806 -13492.806 -13555.355 -13555.355 242.07306 242.07306 31248.65 31248.65 3088.9059 3088.9059 8000 -13487.625 -13487.625 -13552.971 -13552.971 252.89753 252.89753 31305.342 31305.342 -1153.8074 -1153.8074 Loop time of 64.4309 on 1 procs for 1000 steps with 2000 atoms Performance: 1.341 ns/day, 17.897 hours/ns, 15.521 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.273 | 64.273 | 64.273 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034298 | 0.034298 | 0.034298 | 0.0 | 0.05 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.11154 | 0.11154 | 0.11154 | 0.0 | 0.17 Other | | 0.01224 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272050.0 ave 272050 max 272050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272050 Ave neighs/atom = 136.02500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.949107138243, Press = -11.0659468837873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13487.625 -13487.625 -13552.971 -13552.971 252.89753 252.89753 31305.342 31305.342 -1153.8074 -1153.8074 9000 -13491.567 -13491.567 -13556.229 -13556.229 250.24761 250.24761 31277.4 31277.4 699.82142 699.82142 Loop time of 65.1421 on 1 procs for 1000 steps with 2000 atoms Performance: 1.326 ns/day, 18.095 hours/ns, 15.351 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65 | 65 | 65 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03433 | 0.03433 | 0.03433 | 0.0 | 0.05 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.094977 | 0.094977 | 0.094977 | 0.0 | 0.15 Other | | 0.01232 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5470.00 ave 5470 max 5470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272060.0 ave 272060 max 272060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272060 Ave neighs/atom = 136.03000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.875462534161, Press = -11.8915766307936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13491.567 -13491.567 -13556.229 -13556.229 250.24761 250.24761 31277.4 31277.4 699.82142 699.82142 10000 -13487.41 -13487.41 -13552.646 -13552.646 252.47279 252.47279 31301.13 31301.13 -795.21619 -795.21619 Loop time of 65.8641 on 1 procs for 1000 steps with 2000 atoms Performance: 1.312 ns/day, 18.296 hours/ns, 15.183 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.705 | 65.705 | 65.705 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035566 | 0.035566 | 0.035566 | 0.0 | 0.05 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.11103 | 0.11103 | 0.11103 | 0.0 | 0.17 Other | | 0.01227 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272050.0 ave 272050 max 272050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272050 Ave neighs/atom = 136.02500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.760589720281, Press = -4.8257500477748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13487.41 -13487.41 -13552.646 -13552.646 252.47279 252.47279 31301.13 31301.13 -795.21619 -795.21619 11000 -13488.363 -13488.363 -13552.669 -13552.669 248.87375 248.87375 31287.469 31287.469 191.06072 191.06072 Loop time of 65.8831 on 1 procs for 1000 steps with 2000 atoms Performance: 1.311 ns/day, 18.301 hours/ns, 15.178 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.723 | 65.723 | 65.723 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034512 | 0.034512 | 0.034512 | 0.0 | 0.05 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.11361 | 0.11361 | 0.11361 | 0.0 | 0.17 Other | | 0.01239 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272028.0 ave 272028 max 272028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272028 Ave neighs/atom = 136.01400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.93857372207, Press = -14.741522272024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13488.363 -13488.363 -13552.669 -13552.669 248.87375 248.87375 31287.469 31287.469 191.06072 191.06072 12000 -13486.362 -13486.362 -13553.73 -13553.73 260.72119 260.72119 31265.747 31265.747 1928.9016 1928.9016 Loop time of 67.8244 on 1 procs for 1000 steps with 2000 atoms Performance: 1.274 ns/day, 18.840 hours/ns, 14.744 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.607 | 67.607 | 67.607 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034493 | 0.034493 | 0.034493 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.17097 | 0.17097 | 0.17097 | 0.0 | 0.25 Other | | 0.01234 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272046.0 ave 272046 max 272046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272046 Ave neighs/atom = 136.02300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.35983042435, Press = 4.18869711536906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13486.362 -13486.362 -13553.73 -13553.73 260.72119 260.72119 31265.747 31265.747 1928.9016 1928.9016 13000 -13489.496 -13489.496 -13554.051 -13554.051 249.83631 249.83631 31301.974 31301.974 -1235.3225 -1235.3225 Loop time of 64.8812 on 1 procs for 1000 steps with 2000 atoms Performance: 1.332 ns/day, 18.023 hours/ns, 15.413 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.741 | 64.741 | 64.741 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034255 | 0.034255 | 0.034255 | 0.0 | 0.05 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.09368 | 0.09368 | 0.09368 | 0.0 | 0.14 Other | | 0.01235 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467.00 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272074.0 ave 272074 max 272074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272074 Ave neighs/atom = 136.03700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.546715587495, Press = -8.14387617829979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13489.496 -13489.496 -13554.051 -13554.051 249.83631 249.83631 31301.974 31301.974 -1235.3225 -1235.3225 14000 -13488.336 -13488.336 -13555.589 -13555.589 260.27619 260.27619 31277.537 31277.537 796.27689 796.27689 Loop time of 66.2368 on 1 procs for 1000 steps with 2000 atoms Performance: 1.304 ns/day, 18.399 hours/ns, 15.097 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.058 | 66.058 | 66.058 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054443 | 0.054443 | 0.054443 | 0.0 | 0.08 Output | 2.04e-05 | 2.04e-05 | 2.04e-05 | 0.0 | 0.00 Modify | 0.11186 | 0.11186 | 0.11186 | 0.0 | 0.17 Other | | 0.01238 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272040.0 ave 272040 max 272040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272040 Ave neighs/atom = 136.02000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.652841368312, Press = -5.21436786120347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13488.336 -13488.336 -13555.589 -13555.589 260.27619 260.27619 31277.537 31277.537 796.27689 796.27689 15000 -13486.514 -13486.514 -13552.067 -13552.067 253.6987 253.6987 31297.891 31297.891 -575.7055 -575.7055 Loop time of 61.8094 on 1 procs for 1000 steps with 2000 atoms Performance: 1.398 ns/day, 17.169 hours/ns, 16.179 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.671 | 61.671 | 61.671 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034347 | 0.034347 | 0.034347 | 0.0 | 0.06 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.091272 | 0.091272 | 0.091272 | 0.0 | 0.15 Other | | 0.01249 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469.00 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272044.0 ave 272044 max 272044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272044 Ave neighs/atom = 136.02200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.715108740553, Press = -3.72646741190932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13486.514 -13486.514 -13552.067 -13552.067 253.6987 253.6987 31297.891 31297.891 -575.7055 -575.7055 16000 -13487.219 -13487.219 -13554.148 -13554.148 259.02232 259.02232 31290.192 31290.192 -52.728608 -52.728608 Loop time of 62.5564 on 1 procs for 1000 steps with 2000 atoms Performance: 1.381 ns/day, 17.377 hours/ns, 15.986 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.401 | 62.401 | 62.401 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050978 | 0.050978 | 0.050978 | 0.0 | 0.08 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.091886 | 0.091886 | 0.091886 | 0.0 | 0.15 Other | | 0.0125 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272054.0 ave 272054 max 272054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272054 Ave neighs/atom = 136.02700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.813390421755, Press = -5.29380228216357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13487.219 -13487.219 -13554.148 -13554.148 259.02232 259.02232 31290.192 31290.192 -52.728608 -52.728608 17000 -13489.339 -13489.339 -13555.156 -13555.156 254.71881 254.71881 31290.334 31290.334 -321.84956 -321.84956 Loop time of 61.5067 on 1 procs for 1000 steps with 2000 atoms Performance: 1.405 ns/day, 17.085 hours/ns, 16.258 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.343 | 61.343 | 61.343 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034242 | 0.034242 | 0.034242 | 0.0 | 0.06 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.11748 | 0.11748 | 0.11748 | 0.0 | 0.19 Other | | 0.01226 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469.00 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272042.0 ave 272042 max 272042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272042 Ave neighs/atom = 136.02100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.016615682904, Press = -1.72828613772378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13489.339 -13489.339 -13555.156 -13555.156 254.71881 254.71881 31290.334 31290.334 -321.84956 -321.84956 18000 -13485.247 -13485.247 -13551.726 -13551.726 257.28038 257.28038 31303.57 31303.57 -1066.2805 -1066.2805 Loop time of 59.8784 on 1 procs for 1000 steps with 2000 atoms Performance: 1.443 ns/day, 16.633 hours/ns, 16.701 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.731 | 59.731 | 59.731 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044358 | 0.044358 | 0.044358 | 0.0 | 0.07 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.091222 | 0.091222 | 0.091222 | 0.0 | 0.15 Other | | 0.0121 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5468.00 ave 5468 max 5468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272032.0 ave 272032 max 272032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272032 Ave neighs/atom = 136.01600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.113767768487, Press = -6.6037839348259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13485.247 -13485.247 -13551.726 -13551.726 257.28038 257.28038 31303.57 31303.57 -1066.2805 -1066.2805 19000 -13488.348 -13488.348 -13552.765 -13552.765 249.30259 249.30259 31260.034 31260.034 2585.1902 2585.1902 Loop time of 59.7947 on 1 procs for 1000 steps with 2000 atoms Performance: 1.445 ns/day, 16.610 hours/ns, 16.724 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.655 | 59.655 | 59.655 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034436 | 0.034436 | 0.034436 | 0.0 | 0.06 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.09276 | 0.09276 | 0.09276 | 0.0 | 0.16 Other | | 0.01225 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272058.0 ave 272058 max 272058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272058 Ave neighs/atom = 136.02900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.093691936449, Press = -0.979673512935327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13488.348 -13488.348 -13552.765 -13552.765 249.30259 249.30259 31260.034 31260.034 2585.1902 2585.1902 20000 -13490.853 -13490.853 -13554.207 -13554.207 245.18649 245.18649 31319.789 31319.789 -2646.471 -2646.471 Loop time of 60.5998 on 1 procs for 1000 steps with 2000 atoms Performance: 1.426 ns/day, 16.833 hours/ns, 16.502 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.446 | 60.446 | 60.446 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044199 | 0.044199 | 0.044199 | 0.0 | 0.07 Output | 4.16e-05 | 4.16e-05 | 4.16e-05 | 0.0 | 0.00 Modify | 0.097156 | 0.097156 | 0.097156 | 0.0 | 0.16 Other | | 0.01229 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272042.0 ave 272042 max 272042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272042 Ave neighs/atom = 136.02100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.060540828121, Press = -4.17105610794668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13490.853 -13490.853 -13554.207 -13554.207 245.18649 245.18649 31319.789 31319.789 -2646.471 -2646.471 21000 -13487.959 -13487.959 -13552.654 -13552.654 250.37716 250.37716 31246.656 31246.656 3596.6644 3596.6644 Loop time of 60.5459 on 1 procs for 1000 steps with 2000 atoms Performance: 1.427 ns/day, 16.818 hours/ns, 16.516 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.392 | 60.392 | 60.392 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03431 | 0.03431 | 0.03431 | 0.0 | 0.06 Output | 5.85e-05 | 5.85e-05 | 5.85e-05 | 0.0 | 0.00 Modify | 0.10699 | 0.10699 | 0.10699 | 0.0 | 0.18 Other | | 0.01231 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5468.00 ave 5468 max 5468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272032.0 ave 272032 max 272032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272032 Ave neighs/atom = 136.01600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.895980771604, Press = -3.11115551491819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13487.959 -13487.959 -13552.654 -13552.654 250.37716 250.37716 31246.656 31246.656 3596.6644 3596.6644 22000 -13488.86 -13488.86 -13554.713 -13554.713 254.85874 254.85874 31311.06 31311.06 -1911.1497 -1911.1497 Loop time of 63.2008 on 1 procs for 1000 steps with 2000 atoms Performance: 1.367 ns/day, 17.556 hours/ns, 15.823 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.042 | 63.042 | 63.042 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034329 | 0.034329 | 0.034329 | 0.0 | 0.05 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.092216 | 0.092216 | 0.092216 | 0.0 | 0.15 Other | | 0.0324 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467.00 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272094.0 ave 272094 max 272094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272094 Ave neighs/atom = 136.04700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.828031401861, Press = -1.04274767393135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13488.86 -13488.86 -13554.713 -13554.713 254.85874 254.85874 31311.06 31311.06 -1911.1497 -1911.1497 23000 -13489.474 -13489.474 -13554.968 -13554.968 253.4694 253.4694 31286.73 31286.73 14.144256 14.144256 Loop time of 59.9895 on 1 procs for 1000 steps with 2000 atoms Performance: 1.440 ns/day, 16.664 hours/ns, 16.670 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.826 | 59.826 | 59.826 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054042 | 0.054042 | 0.054042 | 0.0 | 0.09 Output | 2.64e-05 | 2.64e-05 | 2.64e-05 | 0.0 | 0.00 Modify | 0.097114 | 0.097114 | 0.097114 | 0.0 | 0.16 Other | | 0.01226 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467.00 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272030.0 ave 272030 max 272030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272030 Ave neighs/atom = 136.01500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.73976644487, Press = -3.91129549238084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13489.474 -13489.474 -13554.968 -13554.968 253.4694 253.4694 31286.73 31286.73 14.144256 14.144256 24000 -13487.22 -13487.22 -13551.268 -13551.268 247.87497 247.87497 31290.303 31290.303 130.20387 130.20387 Loop time of 62.1814 on 1 procs for 1000 steps with 2000 atoms Performance: 1.389 ns/day, 17.273 hours/ns, 16.082 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.042 | 62.042 | 62.042 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03425 | 0.03425 | 0.03425 | 0.0 | 0.06 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.092342 | 0.092342 | 0.092342 | 0.0 | 0.15 Other | | 0.01254 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272040.0 ave 272040 max 272040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272040 Ave neighs/atom = 136.02000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.704509116716, Press = -1.4098799483325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13487.22 -13487.22 -13551.268 -13551.268 247.87497 247.87497 31290.303 31290.303 130.20387 130.20387 25000 -13488.024 -13488.024 -13554.579 -13554.579 257.57437 257.57437 31300.176 31300.176 -903.41757 -903.41757 Loop time of 63.0552 on 1 procs for 1000 steps with 2000 atoms Performance: 1.370 ns/day, 17.515 hours/ns, 15.859 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.857 | 62.857 | 62.857 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034634 | 0.034634 | 0.034634 | 0.0 | 0.05 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.13161 | 0.13161 | 0.13161 | 0.0 | 0.21 Other | | 0.03226 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465.00 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272090.0 ave 272090 max 272090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272090 Ave neighs/atom = 136.04500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.624707507305, Press = -3.34057461984107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13488.024 -13488.024 -13554.579 -13554.579 257.57437 257.57437 31300.176 31300.176 -903.41757 -903.41757 26000 -13487.95 -13487.95 -13553.767 -13553.767 254.72173 254.72173 31276.058 31276.058 1217.3896 1217.3896 Loop time of 60.9411 on 1 procs for 1000 steps with 2000 atoms Performance: 1.418 ns/day, 16.928 hours/ns, 16.409 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.803 | 60.803 | 60.803 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035253 | 0.035253 | 0.035253 | 0.0 | 0.06 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.091062 | 0.091062 | 0.091062 | 0.0 | 0.15 Other | | 0.01209 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466.00 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272046.0 ave 272046 max 272046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272046 Ave neighs/atom = 136.02300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.660411455378, Press = -0.366801439884368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13487.95 -13487.95 -13553.767 -13553.767 254.72173 254.72173 31276.058 31276.058 1217.3896 1217.3896 27000 -13487.906 -13487.906 -13551.664 -13551.664 246.74724 246.74724 31332.285 31332.285 -3372.3542 -3372.3542 Loop time of 61.7735 on 1 procs for 1000 steps with 2000 atoms Performance: 1.399 ns/day, 17.159 hours/ns, 16.188 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.635 | 61.635 | 61.635 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034243 | 0.034243 | 0.034243 | 0.0 | 0.06 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.091738 | 0.091738 | 0.091738 | 0.0 | 0.15 Other | | 0.01228 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272054.0 ave 272054 max 272054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272054 Ave neighs/atom = 136.02700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.654700774518, Press = -4.29832535395584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13487.906 -13487.906 -13551.664 -13551.664 246.74724 246.74724 31332.285 31332.285 -3372.3542 -3372.3542 28000 -13488.073 -13488.073 -13554.159 -13554.159 255.75997 255.75997 31262.817 31262.817 2078.4007 2078.4007 Loop time of 61.9835 on 1 procs for 1000 steps with 2000 atoms Performance: 1.394 ns/day, 17.218 hours/ns, 16.133 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.845 | 61.845 | 61.845 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03438 | 0.03438 | 0.03438 | 0.0 | 0.06 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.091527 | 0.091527 | 0.091527 | 0.0 | 0.15 Other | | 0.01247 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466.00 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272048.0 ave 272048 max 272048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272048 Ave neighs/atom = 136.02400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.715908462234, Press = -1.31232111242735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13488.073 -13488.073 -13554.159 -13554.159 255.75997 255.75997 31262.817 31262.817 2078.4007 2078.4007 29000 -13485.639 -13485.639 -13551.299 -13551.299 254.11193 254.11193 31302.681 31302.681 -808.55001 -808.55001 Loop time of 62.1289 on 1 procs for 1000 steps with 2000 atoms Performance: 1.391 ns/day, 17.258 hours/ns, 16.096 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.97 | 61.97 | 61.97 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034462 | 0.034462 | 0.034462 | 0.0 | 0.06 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.11178 | 0.11178 | 0.11178 | 0.0 | 0.18 Other | | 0.01232 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272062.0 ave 272062 max 272062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272062 Ave neighs/atom = 136.03100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.742317856136, Press = -1.77103661217875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13485.639 -13485.639 -13551.299 -13551.299 254.11193 254.11193 31302.681 31302.681 -808.55001 -808.55001 30000 -13488.372 -13488.372 -13554.415 -13554.415 255.59313 255.59313 31273.305 31273.305 1116.6847 1116.6847 Loop time of 60.7808 on 1 procs for 1000 steps with 2000 atoms Performance: 1.422 ns/day, 16.884 hours/ns, 16.453 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.643 | 60.643 | 60.643 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03416 | 0.03416 | 0.03416 | 0.0 | 0.06 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.091148 | 0.091148 | 0.091148 | 0.0 | 0.15 Other | | 0.01227 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467.00 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272042.0 ave 272042 max 272042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272042 Ave neighs/atom = 136.02100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.868891845868, Press = -1.95456001140739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13488.372 -13488.372 -13554.415 -13554.415 255.59313 255.59313 31273.305 31273.305 1116.6847 1116.6847 31000 -13485.864 -13485.864 -13552.02 -13552.02 256.03267 256.03267 31335.058 31335.058 -3544.11 -3544.11 Loop time of 62.2904 on 1 procs for 1000 steps with 2000 atoms Performance: 1.387 ns/day, 17.303 hours/ns, 16.054 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.132 | 62.132 | 62.132 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054172 | 0.054172 | 0.054172 | 0.0 | 0.09 Output | 4.23e-05 | 4.23e-05 | 4.23e-05 | 0.0 | 0.00 Modify | 0.091817 | 0.091817 | 0.091817 | 0.0 | 0.15 Other | | 0.01225 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463.00 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272050.0 ave 272050 max 272050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272050 Ave neighs/atom = 136.02500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.914682123487, Press = -0.968667069743384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13485.864 -13485.864 -13552.02 -13552.02 256.03267 256.03267 31335.058 31335.058 -3544.11 -3544.11 32000 -13487.926 -13487.926 -13553.747 -13553.747 254.73419 254.73419 31254.151 31254.151 2933.307 2933.307 Loop time of 63.0651 on 1 procs for 1000 steps with 2000 atoms Performance: 1.370 ns/day, 17.518 hours/ns, 15.857 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.928 | 62.928 | 62.928 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034167 | 0.034167 | 0.034167 | 0.0 | 0.05 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.090826 | 0.090826 | 0.090826 | 0.0 | 0.14 Other | | 0.0123 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272044.0 ave 272044 max 272044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272044 Ave neighs/atom = 136.02200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.951702135607, Press = -3.66818606545162 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13487.926 -13487.926 -13553.747 -13553.747 254.73419 254.73419 31254.151 31254.151 2933.307 2933.307 33000 -13486.744 -13486.744 -13553.173 -13553.173 257.08469 257.08469 31302.53 31302.53 -987.20553 -987.20553 Loop time of 61.4637 on 1 procs for 1000 steps with 2000 atoms Performance: 1.406 ns/day, 17.073 hours/ns, 16.270 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.305 | 61.305 | 61.305 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055242 | 0.055242 | 0.055242 | 0.0 | 0.09 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.091312 | 0.091312 | 0.091312 | 0.0 | 0.15 Other | | 0.01234 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465.00 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272044.0 ave 272044 max 272044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272044 Ave neighs/atom = 136.02200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.946213156148, Press = 0.145588477796915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13486.744 -13486.744 -13553.173 -13553.173 257.08469 257.08469 31302.53 31302.53 -987.20553 -987.20553 34000 -13487.752 -13487.752 -13553.606 -13553.606 254.86371 254.86371 31296.06 31296.06 -487.89329 -487.89329 Loop time of 61.3368 on 1 procs for 1000 steps with 2000 atoms Performance: 1.409 ns/day, 17.038 hours/ns, 16.303 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.194 | 61.194 | 61.194 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034196 | 0.034196 | 0.034196 | 0.0 | 0.06 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.096546 | 0.096546 | 0.096546 | 0.0 | 0.16 Other | | 0.01229 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272052.0 ave 272052 max 272052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272052 Ave neighs/atom = 136.02600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.928807802246, Press = -2.57162465828013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13487.752 -13487.752 -13553.606 -13553.606 254.86371 254.86371 31296.06 31296.06 -487.89329 -487.89329 35000 -13489.121 -13489.121 -13555.055 -13555.055 255.1707 255.1707 31285.233 31285.233 229.14421 229.14421 Loop time of 60.8026 on 1 procs for 1000 steps with 2000 atoms Performance: 1.421 ns/day, 16.890 hours/ns, 16.447 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.662 | 60.662 | 60.662 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034312 | 0.034312 | 0.034312 | 0.0 | 0.06 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.093582 | 0.093582 | 0.093582 | 0.0 | 0.15 Other | | 0.01244 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5470.00 ave 5470 max 5470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272048.0 ave 272048 max 272048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272048 Ave neighs/atom = 136.02400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.866483283958, Press = -0.605242170341874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13489.121 -13489.121 -13555.055 -13555.055 255.1707 255.1707 31285.233 31285.233 229.14421 229.14421 36000 -13489.463 -13489.463 -13554.252 -13554.252 250.73765 250.73765 31302.159 31302.159 -1192.7833 -1192.7833 Loop time of 61.4743 on 1 procs for 1000 steps with 2000 atoms Performance: 1.405 ns/day, 17.076 hours/ns, 16.267 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.336 | 61.336 | 61.336 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034418 | 0.034418 | 0.034418 | 0.0 | 0.06 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.091131 | 0.091131 | 0.091131 | 0.0 | 0.15 Other | | 0.01224 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272048.0 ave 272048 max 272048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272048 Ave neighs/atom = 136.02400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.884189920631, Press = -1.80910288778541 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13489.463 -13489.463 -13554.252 -13554.252 250.73765 250.73765 31302.159 31302.159 -1192.7833 -1192.7833 37000 -13487.22 -13487.22 -13552.721 -13552.721 253.49816 253.49816 31270.139 31270.139 1791.7678 1791.7678 Loop time of 57.8862 on 1 procs for 1000 steps with 2000 atoms Performance: 1.493 ns/day, 16.079 hours/ns, 17.275 timesteps/s 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.746 | 57.746 | 57.746 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037277 | 0.037277 | 0.037277 | 0.0 | 0.06 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.090827 | 0.090827 | 0.090827 | 0.0 | 0.16 Other | | 0.01224 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466.00 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272044.0 ave 272044 max 272044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272044 Ave neighs/atom = 136.02200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.839101155738, Press = -1.35512101728421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13487.22 -13487.22 -13552.721 -13552.721 253.49816 253.49816 31270.139 31270.139 1791.7678 1791.7678 38000 -13489.391 -13489.391 -13553.433 -13553.433 247.84674 247.84674 31319.993 31319.993 -2698.4549 -2698.4549 Loop time of 57.959 on 1 procs for 1000 steps with 2000 atoms Performance: 1.491 ns/day, 16.100 hours/ns, 17.254 timesteps/s 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.822 | 57.822 | 57.822 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034016 | 0.034016 | 0.034016 | 0.0 | 0.06 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.090649 | 0.090649 | 0.090649 | 0.0 | 0.16 Other | | 0.01217 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469.00 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272064.0 ave 272064 max 272064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272064 Ave neighs/atom = 136.03200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.812735305086, Press = -0.69652765245202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13489.391 -13489.391 -13553.433 -13553.433 247.84674 247.84674 31319.993 31319.993 -2698.4549 -2698.4549 39000 -13482.631 -13482.631 -13550.416 -13550.416 262.3351 262.3351 31273.436 31273.436 1857.8055 1857.8055 Loop time of 57.6953 on 1 procs for 1000 steps with 2000 atoms Performance: 1.498 ns/day, 16.026 hours/ns, 17.332 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.558 | 57.558 | 57.558 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033976 | 0.033976 | 0.033976 | 0.0 | 0.06 Output | 2.08e-05 | 2.08e-05 | 2.08e-05 | 0.0 | 0.00 Modify | 0.090881 | 0.090881 | 0.090881 | 0.0 | 0.16 Other | | 0.01222 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469.00 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272042.0 ave 272042 max 272042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272042 Ave neighs/atom = 136.02100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.872303994772, Press = -2.70886787314237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13482.631 -13482.631 -13550.416 -13550.416 262.3351 262.3351 31273.436 31273.436 1857.8055 1857.8055 40000 -13488.84 -13488.84 -13555.317 -13555.317 257.27416 257.27416 31294.293 31294.293 -688.77619 -688.77619 Loop time of 55.6703 on 1 procs for 1000 steps with 2000 atoms Performance: 1.552 ns/day, 15.464 hours/ns, 17.963 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.534 | 55.534 | 55.534 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034132 | 0.034132 | 0.034132 | 0.0 | 0.06 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.09039 | 0.09039 | 0.09039 | 0.0 | 0.16 Other | | 0.01228 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471.00 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272080.0 ave 272080 max 272080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272080 Ave neighs/atom = 136.04000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.902537777591, Press = -0.0214887180307307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13488.84 -13488.84 -13555.317 -13555.317 257.27416 257.27416 31294.293 31294.293 -688.77619 -688.77619 41000 -13488.084 -13488.084 -13553.654 -13553.654 253.76247 253.76247 31295.266 31295.266 -348.21606 -348.21606 Loop time of 55.2948 on 1 procs for 1000 steps with 2000 atoms Performance: 1.563 ns/day, 15.360 hours/ns, 18.085 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.16 | 55.16 | 55.16 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033471 | 0.033471 | 0.033471 | 0.0 | 0.06 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.089322 | 0.089322 | 0.089322 | 0.0 | 0.16 Other | | 0.01193 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464.00 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272034.0 ave 272034 max 272034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272034 Ave neighs/atom = 136.01700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.913732999991, Press = -1.65538792926454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13488.084 -13488.084 -13553.654 -13553.654 253.76247 253.76247 31295.266 31295.266 -348.21606 -348.21606 42000 -13485.174 -13485.174 -13551.47 -13551.47 256.57443 256.57443 31277.735 31277.735 1353.319 1353.319 Loop time of 55.8174 on 1 procs for 1000 steps with 2000 atoms Performance: 1.548 ns/day, 15.505 hours/ns, 17.916 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.681 | 55.681 | 55.681 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034092 | 0.034092 | 0.034092 | 0.0 | 0.06 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.090158 | 0.090158 | 0.090158 | 0.0 | 0.16 Other | | 0.01214 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461.00 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272044.0 ave 272044 max 272044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272044 Ave neighs/atom = 136.02200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.926959256017, Press = -0.707529320182464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13485.174 -13485.174 -13551.47 -13551.47 256.57443 256.57443 31277.735 31277.735 1353.319 1353.319 43000 -13489.182 -13489.182 -13555.122 -13555.122 255.19428 255.19428 31315.26 31315.26 -2285.4646 -2285.4646 Loop time of 55.8403 on 1 procs for 1000 steps with 2000 atoms Performance: 1.547 ns/day, 15.511 hours/ns, 17.908 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.705 | 55.705 | 55.705 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03365 | 0.03365 | 0.03365 | 0.0 | 0.06 Output | 2.16e-05 | 2.16e-05 | 2.16e-05 | 0.0 | 0.00 Modify | 0.089892 | 0.089892 | 0.089892 | 0.0 | 0.16 Other | | 0.01214 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463.00 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272058.0 ave 272058 max 272058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272058 Ave neighs/atom = 136.02900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.975485365325, Press = -1.32902452415422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13489.182 -13489.182 -13555.122 -13555.122 255.19428 255.19428 31315.26 31315.26 -2285.4646 -2285.4646 44000 -13486.573 -13486.573 -13551.992 -13551.992 253.18052 253.18052 31259.658 31259.658 2695.8033 2695.8033 Loop time of 55.9862 on 1 procs for 1000 steps with 2000 atoms Performance: 1.543 ns/day, 15.552 hours/ns, 17.862 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.85 | 55.85 | 55.85 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034078 | 0.034078 | 0.034078 | 0.0 | 0.06 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.090166 | 0.090166 | 0.090166 | 0.0 | 0.16 Other | | 0.01225 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5463.00 ave 5463 max 5463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272038.0 ave 272038 max 272038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272038 Ave neighs/atom = 136.01900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.02674164936, Press = -1.64643737325354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13486.573 -13486.573 -13551.992 -13551.992 253.18052 253.18052 31259.658 31259.658 2695.8033 2695.8033 45000 -13488.985 -13488.985 -13554.186 -13554.186 252.33318 252.33318 31305.309 31305.309 -1326.1471 -1326.1471 Loop time of 55.3788 on 1 procs for 1000 steps with 2000 atoms Performance: 1.560 ns/day, 15.383 hours/ns, 18.057 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.243 | 55.243 | 55.243 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033612 | 0.033612 | 0.033612 | 0.0 | 0.06 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.089717 | 0.089717 | 0.089717 | 0.0 | 0.16 Other | | 0.01232 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5468.00 ave 5468 max 5468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272082.0 ave 272082 max 272082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272082 Ave neighs/atom = 136.04100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 31290.1447393253 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0