# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.917371571063995*${_u_distance} variable latticeconst_converted equal 3.917371571063995*1 lattice fcc ${latticeconst_converted} lattice fcc 3.91737157106399 Lattice spacing in x,y,z = 3.9173716 3.9173716 3.9173716 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (39.173716 39.173716 39.173716) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.003 seconds variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim_interactions Ni #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_000 pair_coeff * * Ni #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 60115.200756225 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60115.200756225/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60115.200756225/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 60115.200756225/(1*1*${_u_distance}) variable V0_metal equal 60115.200756225/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 60115.200756225*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 60115.200756225 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22918.129 -22918.129 -23080 -23080 313.15 313.15 60115.201 60115.201 2876.0795 2876.0795 1000 -22748.384 -22748.384 -22916.337 -22916.337 324.91519 324.91519 60630.893 60630.893 380.26759 380.26759 Loop time of 57.4879 on 1 procs for 1000 steps with 4000 atoms Performance: 1.503 ns/day, 15.969 hours/ns, 17.395 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.011 | 57.011 | 57.011 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11943 | 0.11943 | 0.11943 | 0.0 | 0.21 Output | 5.34e-05 | 5.34e-05 | 5.34e-05 | 0.0 | 0.00 Modify | 0.317 | 0.317 | 0.317 | 0.0 | 0.55 Other | | 0.04042 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22748.384 -22748.384 -22916.337 -22916.337 324.91519 324.91519 60630.893 60630.893 380.26759 380.26759 2000 -22756.478 -22756.478 -22917.85 -22917.85 312.18345 312.18345 60677.883 60677.883 -1236.6629 -1236.6629 Loop time of 61.9214 on 1 procs for 1000 steps with 4000 atoms Performance: 1.395 ns/day, 17.200 hours/ns, 16.149 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.609 | 61.609 | 61.609 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069353 | 0.069353 | 0.069353 | 0.0 | 0.11 Output | 4.23e-05 | 4.23e-05 | 4.23e-05 | 0.0 | 0.00 Modify | 0.22299 | 0.22299 | 0.22299 | 0.0 | 0.36 Other | | 0.01956 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311982.0 ave 311982 max 311982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311982 Ave neighs/atom = 77.995500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22756.478 -22756.478 -22917.85 -22917.85 312.18345 312.18345 60677.883 60677.883 -1236.6629 -1236.6629 3000 -22757.671 -22757.671 -22920.565 -22920.565 315.1299 315.1299 60634.747 60634.747 -213.38471 -213.38471 Loop time of 67.5039 on 1 procs for 1000 steps with 4000 atoms Performance: 1.280 ns/day, 18.751 hours/ns, 14.814 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.113 | 67.113 | 67.113 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048769 | 0.048769 | 0.048769 | 0.0 | 0.07 Output | 4.9e-05 | 4.9e-05 | 4.9e-05 | 0.0 | 0.00 Modify | 0.30198 | 0.30198 | 0.30198 | 0.0 | 0.45 Other | | 0.03966 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311970.0 ave 311970 max 311970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311970 Ave neighs/atom = 77.992500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22757.671 -22757.671 -22920.565 -22920.565 315.1299 315.1299 60634.747 60634.747 -213.38471 -213.38471 4000 -22752.049 -22752.049 -22915.463 -22915.463 316.13591 316.13591 60601.596 60601.596 1145.44 1145.44 Loop time of 61.6343 on 1 procs for 1000 steps with 4000 atoms Performance: 1.402 ns/day, 17.121 hours/ns, 16.225 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.297 | 61.297 | 61.297 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058916 | 0.058916 | 0.058916 | 0.0 | 0.10 Output | 5.01e-05 | 5.01e-05 | 5.01e-05 | 0.0 | 0.00 Modify | 0.25852 | 0.25852 | 0.25852 | 0.0 | 0.42 Other | | 0.01988 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311980.0 ave 311980 max 311980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311980 Ave neighs/atom = 77.995000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22752.049 -22752.049 -22915.463 -22915.463 316.13591 316.13591 60601.596 60601.596 1145.44 1145.44 5000 -22759.421 -22759.421 -22918.388 -22918.388 307.53181 307.53181 60618.989 60618.989 412.00443 412.00443 Loop time of 64.72 on 1 procs for 1000 steps with 4000 atoms Performance: 1.335 ns/day, 17.978 hours/ns, 15.451 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.414 | 64.414 | 64.414 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061353 | 0.061353 | 0.061353 | 0.0 | 0.09 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.2195 | 0.2195 | 0.2195 | 0.0 | 0.34 Other | | 0.02495 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311996.0 ave 311996 max 311996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311996 Ave neighs/atom = 77.999000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.642267552232, Press = -385.13799189872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22759.421 -22759.421 -22918.388 -22918.388 307.53181 307.53181 60618.989 60618.989 412.00443 412.00443 6000 -22752.792 -22752.792 -22915.596 -22915.596 314.95484 314.95484 60688.043 60688.043 -1441.2815 -1441.2815 Loop time of 65.5837 on 1 procs for 1000 steps with 4000 atoms Performance: 1.317 ns/day, 18.218 hours/ns, 15.248 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.275 | 65.275 | 65.275 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039222 | 0.039222 | 0.039222 | 0.0 | 0.06 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.22986 | 0.22986 | 0.22986 | 0.0 | 0.35 Other | | 0.03972 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311972.0 ave 311972 max 311972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311972 Ave neighs/atom = 77.993000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.902313489244, Press = -31.4731793746309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22752.792 -22752.792 -22915.596 -22915.596 314.95484 314.95484 60688.043 60688.043 -1441.2815 -1441.2815 7000 -22759.156 -22759.156 -22916.242 -22916.242 303.89193 303.89193 60664.506 60664.506 -840.45429 -840.45429 Loop time of 65.7575 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.266 hours/ns, 15.207 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.331 | 65.331 | 65.331 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058962 | 0.058962 | 0.058962 | 0.0 | 0.09 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.29813 | 0.29813 | 0.29813 | 0.0 | 0.45 Other | | 0.06958 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311984.0 ave 311984 max 311984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311984 Ave neighs/atom = 77.996000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.82015091473, Press = 8.24830753526289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22759.156 -22759.156 -22916.242 -22916.242 303.89193 303.89193 60664.506 60664.506 -840.45429 -840.45429 8000 -22755.477 -22755.477 -22920.319 -22920.319 318.89956 318.89956 60582.367 60582.367 1373.8865 1373.8865 Loop time of 62.7902 on 1 procs for 1000 steps with 4000 atoms Performance: 1.376 ns/day, 17.442 hours/ns, 15.926 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.437 | 62.437 | 62.437 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08807 | 0.08807 | 0.08807 | 0.0 | 0.14 Output | 4.13e-05 | 4.13e-05 | 4.13e-05 | 0.0 | 0.00 Modify | 0.24565 | 0.24565 | 0.24565 | 0.0 | 0.39 Other | | 0.01979 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311992.0 ave 311992 max 311992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311992 Ave neighs/atom = 77.998000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.94595063223, Press = 8.7664667318165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22755.477 -22755.477 -22920.319 -22920.319 318.89956 318.89956 60582.367 60582.367 1373.8865 1373.8865 9000 -22759.571 -22759.571 -22916.548 -22916.548 303.68284 303.68284 60584.313 60584.313 1386.7541 1386.7541 Loop time of 56.9114 on 1 procs for 1000 steps with 4000 atoms Performance: 1.518 ns/day, 15.809 hours/ns, 17.571 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.602 | 56.602 | 56.602 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039527 | 0.039527 | 0.039527 | 0.0 | 0.07 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.24328 | 0.24328 | 0.24328 | 0.0 | 0.43 Other | | 0.02671 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311992.0 ave 311992 max 311992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311992 Ave neighs/atom = 77.998000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.997327418458, Press = -9.16342626503871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22759.571 -22759.571 -22916.548 -22916.548 303.68284 303.68284 60584.313 60584.313 1386.7541 1386.7541 10000 -22753.42 -22753.42 -22914.874 -22914.874 312.34481 312.34481 60644.017 60644.017 -110.24856 -110.24856 Loop time of 57.7305 on 1 procs for 1000 steps with 4000 atoms Performance: 1.497 ns/day, 16.036 hours/ns, 17.322 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.377 | 57.377 | 57.377 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059571 | 0.059571 | 0.059571 | 0.0 | 0.10 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.27453 | 0.27453 | 0.27453 | 0.0 | 0.48 Other | | 0.01966 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311978.0 ave 311978 max 311978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311978 Ave neighs/atom = 77.994500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.80836610238, Press = -6.401634448606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22753.42 -22753.42 -22914.874 -22914.874 312.34481 312.34481 60644.017 60644.017 -110.24856 -110.24856 11000 -22754.86 -22754.86 -22920.553 -22920.553 320.54485 320.54485 60647.824 60647.824 -531.34574 -531.34574 Loop time of 58.3269 on 1 procs for 1000 steps with 4000 atoms Performance: 1.481 ns/day, 16.202 hours/ns, 17.145 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.977 | 57.977 | 57.977 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076831 | 0.076831 | 0.076831 | 0.0 | 0.13 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.25287 | 0.25287 | 0.25287 | 0.0 | 0.43 Other | | 0.02002 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311982.0 ave 311982 max 311982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311982 Ave neighs/atom = 77.995500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.648771731463, Press = -2.24733547072106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22754.86 -22754.86 -22920.553 -22920.553 320.54485 320.54485 60647.824 60647.824 -531.34574 -531.34574 12000 -22760.909 -22760.909 -22921.024 -22921.024 309.75257 309.75257 60616.377 60616.377 227.94044 227.94044 Loop time of 54.2624 on 1 procs for 1000 steps with 4000 atoms Performance: 1.592 ns/day, 15.073 hours/ns, 18.429 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.91 | 53.91 | 53.91 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068916 | 0.068916 | 0.068916 | 0.0 | 0.13 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.24329 | 0.24329 | 0.24329 | 0.0 | 0.45 Other | | 0.03973 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311990.0 ave 311990 max 311990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311990 Ave neighs/atom = 77.997500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.685665768285, Press = -0.421132222121649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22760.909 -22760.909 -22921.024 -22921.024 309.75257 309.75257 60616.377 60616.377 227.94044 227.94044 13000 -22753.769 -22753.769 -22920.943 -22920.943 323.40869 323.40869 60595.022 60595.022 970.68622 970.68622 Loop time of 50.9646 on 1 procs for 1000 steps with 4000 atoms Performance: 1.695 ns/day, 14.157 hours/ns, 19.621 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.703 | 50.703 | 50.703 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038577 | 0.038577 | 0.038577 | 0.0 | 0.08 Output | 2.61e-05 | 2.61e-05 | 2.61e-05 | 0.0 | 0.00 Modify | 0.20269 | 0.20269 | 0.20269 | 0.0 | 0.40 Other | | 0.02013 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311984.0 ave 311984 max 311984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311984 Ave neighs/atom = 77.996000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.532138600766, Press = -3.65538787039223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22753.769 -22753.769 -22920.943 -22920.943 323.40869 323.40869 60595.022 60595.022 970.68622 970.68622 14000 -22751.767 -22751.767 -22914.444 -22914.444 314.71043 314.71043 60660.983 60660.983 -535.45393 -535.45393 Loop time of 53.7805 on 1 procs for 1000 steps with 4000 atoms Performance: 1.607 ns/day, 14.939 hours/ns, 18.594 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.483 | 53.483 | 53.483 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048655 | 0.048655 | 0.048655 | 0.0 | 0.09 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.22766 | 0.22766 | 0.22766 | 0.0 | 0.42 Other | | 0.02146 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311986.0 ave 311986 max 311986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311986 Ave neighs/atom = 77.996500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.520698254876, Press = -5.72856291688829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22751.767 -22751.767 -22914.444 -22914.444 314.71043 314.71043 60660.983 60660.983 -535.45393 -535.45393 15000 -22756.634 -22756.634 -22916.074 -22916.074 308.44803 308.44803 60681.906 60681.906 -1291.1169 -1291.1169 Loop time of 53.6781 on 1 procs for 1000 steps with 4000 atoms Performance: 1.610 ns/day, 14.911 hours/ns, 18.630 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.365 | 53.365 | 53.365 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079068 | 0.079068 | 0.079068 | 0.0 | 0.15 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.21406 | 0.21406 | 0.21406 | 0.0 | 0.40 Other | | 0.0199 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311980.0 ave 311980 max 311980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311980 Ave neighs/atom = 77.995000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.801949172282, Press = -1.2616802185596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22756.634 -22756.634 -22916.074 -22916.074 308.44803 308.44803 60681.906 60681.906 -1291.1169 -1291.1169 16000 -22753.494 -22753.494 -22917.037 -22917.037 316.38526 316.38526 60643.876 60643.876 -176.8004 -176.8004 Loop time of 50.8705 on 1 procs for 1000 steps with 4000 atoms Performance: 1.698 ns/day, 14.131 hours/ns, 19.658 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.53 | 50.53 | 50.53 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059358 | 0.059358 | 0.059358 | 0.0 | 0.12 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.24204 | 0.24204 | 0.24204 | 0.0 | 0.48 Other | | 0.0394 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311976.0 ave 311976 max 311976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311976 Ave neighs/atom = 77.994000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.864571241916, Press = 1.62137224993547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22753.494 -22753.494 -22917.037 -22917.037 316.38526 316.38526 60643.876 60643.876 -176.8004 -176.8004 17000 -22759.35 -22759.35 -22919.736 -22919.736 310.27931 310.27931 60531.539 60531.539 2839.0932 2839.0932 Loop time of 51.2763 on 1 procs for 1000 steps with 4000 atoms Performance: 1.685 ns/day, 14.243 hours/ns, 19.502 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.023 | 51.023 | 51.023 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058791 | 0.058791 | 0.058791 | 0.0 | 0.11 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.1752 | 0.1752 | 0.1752 | 0.0 | 0.34 Other | | 0.01952 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311986.0 ave 311986 max 311986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311986 Ave neighs/atom = 77.996500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.834080589012, Press = 0.879544942363281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22759.35 -22759.35 -22919.736 -22919.736 310.27931 310.27931 60531.539 60531.539 2839.0932 2839.0932 18000 -22754.81 -22754.81 -22917.412 -22917.412 314.56599 314.56599 60596.893 60596.893 1102.9729 1102.9729 Loop time of 52.2307 on 1 procs for 1000 steps with 4000 atoms Performance: 1.654 ns/day, 14.509 hours/ns, 19.146 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.949 | 51.949 | 51.949 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059144 | 0.059144 | 0.059144 | 0.0 | 0.11 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.20309 | 0.20309 | 0.20309 | 0.0 | 0.39 Other | | 0.01991 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311994.0 ave 311994 max 311994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311994 Ave neighs/atom = 77.998500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.801928496084, Press = -5.5948181537709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22754.81 -22754.81 -22917.412 -22917.412 314.56599 314.56599 60596.893 60596.893 1102.9729 1102.9729 19000 -22756.969 -22756.969 -22916.718 -22916.718 309.04415 309.04415 60665.127 60665.127 -785.74401 -785.74401 Loop time of 49.2096 on 1 procs for 1000 steps with 4000 atoms Performance: 1.756 ns/day, 13.669 hours/ns, 20.321 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.928 | 48.928 | 48.928 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039183 | 0.039183 | 0.039183 | 0.0 | 0.08 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.2119 | 0.2119 | 0.2119 | 0.0 | 0.43 Other | | 0.03054 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311986.0 ave 311986 max 311986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311986 Ave neighs/atom = 77.996500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.795979989166, Press = -1.97683723614213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22756.969 -22756.969 -22916.718 -22916.718 309.04415 309.04415 60665.127 60665.127 -785.74401 -785.74401 20000 -22755.689 -22755.689 -22915.744 -22915.744 309.63715 309.63715 60655.748 60655.748 -468.40052 -468.40052 Loop time of 50.4542 on 1 procs for 1000 steps with 4000 atoms Performance: 1.712 ns/day, 14.015 hours/ns, 19.820 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.072 | 50.072 | 50.072 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12039 | 0.12039 | 0.12039 | 0.0 | 0.24 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.22186 | 0.22186 | 0.22186 | 0.0 | 0.44 Other | | 0.03955 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311984.0 ave 311984 max 311984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311984 Ave neighs/atom = 77.996000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.799591725638, Press = 0.398273509666724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22755.689 -22755.689 -22915.744 -22915.744 309.63715 309.63715 60655.748 60655.748 -468.40052 -468.40052 21000 -22751.367 -22751.367 -22915.143 -22915.143 316.83422 316.83422 60616.039 60616.039 720.32045 720.32045 Loop time of 51.6223 on 1 procs for 1000 steps with 4000 atoms Performance: 1.674 ns/day, 14.340 hours/ns, 19.371 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.371 | 51.371 | 51.371 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038814 | 0.038814 | 0.038814 | 0.0 | 0.08 Output | 6.6e-05 | 6.6e-05 | 6.6e-05 | 0.0 | 0.00 Modify | 0.19286 | 0.19286 | 0.19286 | 0.0 | 0.37 Other | | 0.01956 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311980.0 ave 311980 max 311980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311980 Ave neighs/atom = 77.995000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.769969122759, Press = 0.177383480231696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22751.367 -22751.367 -22915.143 -22915.143 316.83422 316.83422 60616.039 60616.039 720.32045 720.32045 22000 -22757.27 -22757.27 -22917.183 -22917.183 309.3622 309.3622 60577.294 60577.294 1617.1536 1617.1536 Loop time of 52.1531 on 1 procs for 1000 steps with 4000 atoms Performance: 1.657 ns/day, 14.487 hours/ns, 19.174 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.761 | 51.761 | 51.761 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068838 | 0.068838 | 0.068838 | 0.0 | 0.13 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.28345 | 0.28345 | 0.28345 | 0.0 | 0.54 Other | | 0.03973 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311982.0 ave 311982 max 311982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311982 Ave neighs/atom = 77.995500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.830528389928, Press = -2.76818376728563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22757.27 -22757.27 -22917.183 -22917.183 309.3622 309.3622 60577.294 60577.294 1617.1536 1617.1536 23000 -22755.509 -22755.509 -22915.778 -22915.778 310.05028 310.05028 60691.893 60691.893 -1581.452 -1581.452 Loop time of 50.955 on 1 procs for 1000 steps with 4000 atoms Performance: 1.696 ns/day, 14.154 hours/ns, 19.625 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.703 | 50.703 | 50.703 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038601 | 0.038601 | 0.038601 | 0.0 | 0.08 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.19396 | 0.19396 | 0.19396 | 0.0 | 0.38 Other | | 0.01954 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311978.0 ave 311978 max 311978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311978 Ave neighs/atom = 77.994500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.957553494615, Press = -3.77912492146879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22755.509 -22755.509 -22915.778 -22915.778 310.05028 310.05028 60691.893 60691.893 -1581.452 -1581.452 24000 -22752.422 -22752.422 -22915.044 -22915.044 314.60341 314.60341 60689.571 60689.571 -1340.562 -1340.562 Loop time of 50.6218 on 1 procs for 1000 steps with 4000 atoms Performance: 1.707 ns/day, 14.062 hours/ns, 19.754 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.346 | 50.346 | 50.346 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038942 | 0.038942 | 0.038942 | 0.0 | 0.08 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.21754 | 0.21754 | 0.21754 | 0.0 | 0.43 Other | | 0.01955 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311980.0 ave 311980 max 311980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311980 Ave neighs/atom = 77.995000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.01024720765, Press = 0.380820148066621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22752.422 -22752.422 -22915.044 -22915.044 314.60341 314.60341 60689.571 60689.571 -1340.562 -1340.562 25000 -22758.388 -22758.388 -22921.178 -22921.178 314.92827 314.92827 60604.376 60604.376 628.86392 628.86392 Loop time of 48.4836 on 1 procs for 1000 steps with 4000 atoms Performance: 1.782 ns/day, 13.468 hours/ns, 20.626 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.241 | 48.241 | 48.241 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038765 | 0.038765 | 0.038765 | 0.0 | 0.08 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16392 | 0.16392 | 0.16392 | 0.0 | 0.34 Other | | 0.03959 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311976.0 ave 311976 max 311976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311976 Ave neighs/atom = 77.994000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.029508549647, Press = 0.617759256248164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22758.388 -22758.388 -22921.178 -22921.178 314.92827 314.92827 60604.376 60604.376 628.86392 628.86392 26000 -22753.734 -22753.734 -22914.597 -22914.597 311.19875 311.19875 60600.257 60600.257 1205.7102 1205.7102 Loop time of 49.4718 on 1 procs for 1000 steps with 4000 atoms Performance: 1.746 ns/day, 13.742 hours/ns, 20.214 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.231 | 49.231 | 49.231 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038623 | 0.038623 | 0.038623 | 0.0 | 0.08 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.18279 | 0.18279 | 0.18279 | 0.0 | 0.37 Other | | 0.01953 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311990.0 ave 311990 max 311990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311990 Ave neighs/atom = 77.997500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.932452958591, Press = -1.1564392207056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22753.734 -22753.734 -22914.597 -22914.597 311.19875 311.19875 60600.257 60600.257 1205.7102 1205.7102 27000 -22756.948 -22756.948 -22917.564 -22917.564 310.72409 310.72409 60657.619 60657.619 -669.76253 -669.76253 Loop time of 48.651 on 1 procs for 1000 steps with 4000 atoms Performance: 1.776 ns/day, 13.514 hours/ns, 20.555 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.389 | 48.389 | 48.389 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058863 | 0.058863 | 0.058863 | 0.0 | 0.12 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.18387 | 0.18387 | 0.18387 | 0.0 | 0.38 Other | | 0.01968 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311966.0 ave 311966 max 311966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311966 Ave neighs/atom = 77.991500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.883265826092, Press = -2.35996446149464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22756.948 -22756.948 -22917.564 -22917.564 310.72409 310.72409 60657.619 60657.619 -669.76253 -669.76253 28000 -22751.99 -22751.99 -22917.975 -22917.975 321.10824 321.10824 60756.832 60756.832 -3397.5798 -3397.5798 Loop time of 45.7057 on 1 procs for 1000 steps with 4000 atoms Performance: 1.890 ns/day, 12.696 hours/ns, 21.879 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.44 | 45.44 | 45.44 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03908 | 0.03908 | 0.03908 | 0.0 | 0.09 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.20703 | 0.20703 | 0.20703 | 0.0 | 0.45 Other | | 0.01943 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311988.0 ave 311988 max 311988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311988 Ave neighs/atom = 77.997000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.867968180656, Press = 0.145352322231438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22751.99 -22751.99 -22917.975 -22917.975 321.10824 321.10824 60756.832 60756.832 -3397.5798 -3397.5798 29000 -22759.547 -22759.547 -22919.306 -22919.306 309.06289 309.06289 60604.991 60604.991 718.1052 718.1052 Loop time of 45.386 on 1 procs for 1000 steps with 4000 atoms Performance: 1.904 ns/day, 12.607 hours/ns, 22.033 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.137 | 45.137 | 45.137 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040805 | 0.040805 | 0.040805 | 0.0 | 0.09 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16831 | 0.16831 | 0.16831 | 0.0 | 0.37 Other | | 0.03946 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311984.0 ave 311984 max 311984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311984 Ave neighs/atom = 77.996000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.84587986121, Press = 1.561593636608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22759.547 -22759.547 -22919.306 -22919.306 309.06289 309.06289 60604.991 60604.991 718.1052 718.1052 30000 -22755.145 -22755.145 -22917.427 -22917.427 313.94561 313.94561 60589.556 60589.556 1323.5727 1323.5727 Loop time of 43.6553 on 1 procs for 1000 steps with 4000 atoms Performance: 1.979 ns/day, 12.126 hours/ns, 22.907 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.382 | 43.382 | 43.382 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040791 | 0.040791 | 0.040791 | 0.0 | 0.09 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.19308 | 0.19308 | 0.19308 | 0.0 | 0.44 Other | | 0.03955 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311986.0 ave 311986 max 311986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311986 Ave neighs/atom = 77.996500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.82828890603, Press = 0.0517571943203952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22755.145 -22755.145 -22917.427 -22917.427 313.94561 313.94561 60589.556 60589.556 1323.5727 1323.5727 31000 -22755.82 -22755.82 -22919.521 -22919.521 316.6902 316.6902 60626.085 60626.085 110.43265 110.43265 Loop time of 42.4157 on 1 procs for 1000 steps with 4000 atoms Performance: 2.037 ns/day, 11.782 hours/ns, 23.576 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.17 | 42.17 | 42.17 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038797 | 0.038797 | 0.038797 | 0.0 | 0.09 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.18774 | 0.18774 | 0.18774 | 0.0 | 0.44 Other | | 0.01945 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311980.0 ave 311980 max 311980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311980 Ave neighs/atom = 77.995000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.841237122117, Press = -1.62138106030493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22755.82 -22755.82 -22919.521 -22919.521 316.6902 316.6902 60626.085 60626.085 110.43265 110.43265 32000 -22750.913 -22750.913 -22914.958 -22914.958 317.35633 317.35633 60679.782 60679.782 -1067.3961 -1067.3961 Loop time of 41.938 on 1 procs for 1000 steps with 4000 atoms Performance: 2.060 ns/day, 11.649 hours/ns, 23.845 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.695 | 41.695 | 41.695 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058904 | 0.058904 | 0.058904 | 0.0 | 0.14 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.16425 | 0.16425 | 0.16425 | 0.0 | 0.39 Other | | 0.01937 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311980.0 ave 311980 max 311980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311980 Ave neighs/atom = 77.995000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.863639334951, Press = -1.18863924919464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22750.913 -22750.913 -22914.958 -22914.958 317.35633 317.35633 60679.782 60679.782 -1067.3961 -1067.3961 33000 -22753.957 -22753.957 -22916.019 -22916.019 313.51888 313.51888 60699.092 60699.092 -1706.3308 -1706.3308 Loop time of 40.9672 on 1 procs for 1000 steps with 4000 atoms Performance: 2.109 ns/day, 11.380 hours/ns, 24.410 timesteps/s 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.747 | 40.747 | 40.747 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038571 | 0.038571 | 0.038571 | 0.0 | 0.09 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.16201 | 0.16201 | 0.16201 | 0.0 | 0.40 Other | | 0.01939 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311984.0 ave 311984 max 311984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311984 Ave neighs/atom = 77.996000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.865218774579, Press = 0.69637189944245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22753.957 -22753.957 -22916.019 -22916.019 313.51888 313.51888 60699.092 60699.092 -1706.3308 -1706.3308 34000 -22760.477 -22760.477 -22921.561 -22921.561 311.62827 311.62827 60577.448 60577.448 1344.1782 1344.1782 Loop time of 41.2307 on 1 procs for 1000 steps with 4000 atoms Performance: 2.096 ns/day, 11.453 hours/ns, 24.254 timesteps/s 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.01 | 41.01 | 41.01 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038682 | 0.038682 | 0.038682 | 0.0 | 0.09 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.16287 | 0.16287 | 0.16287 | 0.0 | 0.40 Other | | 0.01935 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311986.0 ave 311986 max 311986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311986 Ave neighs/atom = 77.996500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.846422596984, Press = 1.52478752166947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22760.477 -22760.477 -22921.561 -22921.561 311.62827 311.62827 60577.448 60577.448 1344.1782 1344.1782 35000 -22753.957 -22753.957 -22916.064 -22916.064 313.60714 313.60714 60591.66 60591.66 1379.3968 1379.3968 Loop time of 40.9422 on 1 procs for 1000 steps with 4000 atoms Performance: 2.110 ns/day, 11.373 hours/ns, 24.425 timesteps/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.722 | 40.722 | 40.722 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038499 | 0.038499 | 0.038499 | 0.0 | 0.09 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16187 | 0.16187 | 0.16187 | 0.0 | 0.40 Other | | 0.01948 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311992.0 ave 311992 max 311992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311992 Ave neighs/atom = 77.998000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.793023261352, Press = -0.442776961889118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22753.957 -22753.957 -22916.064 -22916.064 313.60714 313.60714 60591.66 60591.66 1379.3968 1379.3968 36000 -22757.557 -22757.557 -22921.12 -22921.12 316.42233 316.42233 60643.443 60643.443 -492.68356 -492.68356 Loop time of 40.7581 on 1 procs for 1000 steps with 4000 atoms Performance: 2.120 ns/day, 11.322 hours/ns, 24.535 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.519 | 40.519 | 40.519 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038247 | 0.038247 | 0.038247 | 0.0 | 0.09 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.18097 | 0.18097 | 0.18097 | 0.0 | 0.44 Other | | 0.01941 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311984.0 ave 311984 max 311984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311984 Ave neighs/atom = 77.996000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.797110589359, Press = -0.958594308562253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22757.557 -22757.557 -22921.12 -22921.12 316.42233 316.42233 60643.443 60643.443 -492.68356 -492.68356 37000 -22752.552 -22752.552 -22914.419 -22914.419 313.14448 313.14448 60667.681 60667.681 -666.3859 -666.3859 Loop time of 41.9766 on 1 procs for 1000 steps with 4000 atoms Performance: 2.058 ns/day, 11.660 hours/ns, 23.823 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.756 | 41.756 | 41.756 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038557 | 0.038557 | 0.038557 | 0.0 | 0.09 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16258 | 0.16258 | 0.16258 | 0.0 | 0.39 Other | | 0.01977 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311986.0 ave 311986 max 311986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311986 Ave neighs/atom = 77.996500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.817688133404, Press = -0.309445260530805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22752.552 -22752.552 -22914.419 -22914.419 313.14448 313.14448 60667.681 60667.681 -666.3859 -666.3859 38000 -22757.169 -22757.169 -22918.128 -22918.128 311.38639 311.38639 60643.775 60643.775 -271.31729 -271.31729 Loop time of 41.6905 on 1 procs for 1000 steps with 4000 atoms Performance: 2.072 ns/day, 11.581 hours/ns, 23.986 timesteps/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.447 | 41.447 | 41.447 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039098 | 0.039098 | 0.039098 | 0.0 | 0.09 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.16444 | 0.16444 | 0.16444 | 0.0 | 0.39 Other | | 0.03972 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311974.0 ave 311974 max 311974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311974 Ave neighs/atom = 77.993500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.869966739152, Press = 0.716861054316342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -22757.169 -22757.169 -22918.128 -22918.128 311.38639 311.38639 60643.775 60643.775 -271.31729 -271.31729 39000 -22753.5 -22753.5 -22919.904 -22919.904 321.91921 321.91921 60542.857 60542.857 2605.3017 2605.3017 Loop time of 41.675 on 1 procs for 1000 steps with 4000 atoms Performance: 2.073 ns/day, 11.576 hours/ns, 23.995 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.452 | 41.452 | 41.452 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038842 | 0.038842 | 0.038842 | 0.0 | 0.09 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.16497 | 0.16497 | 0.16497 | 0.0 | 0.40 Other | | 0.01951 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311982.0 ave 311982 max 311982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311982 Ave neighs/atom = 77.995500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.87285376506, Press = 0.762636676273241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -22753.5 -22753.5 -22919.904 -22919.904 321.91921 321.91921 60542.857 60542.857 2605.3017 2605.3017 40000 -22754.101 -22754.101 -22915.516 -22915.516 312.26725 312.26725 60603.279 60603.279 1123.0067 1123.0067 Loop time of 41.8192 on 1 procs for 1000 steps with 4000 atoms Performance: 2.066 ns/day, 11.616 hours/ns, 23.912 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.578 | 41.578 | 41.578 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039081 | 0.039081 | 0.039081 | 0.0 | 0.09 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.18268 | 0.18268 | 0.18268 | 0.0 | 0.44 Other | | 0.0196 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311994.0 ave 311994 max 311994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311994 Ave neighs/atom = 77.998500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.887517586126, Press = -1.26007835787381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -22754.101 -22754.101 -22915.516 -22915.516 312.26725 312.26725 60603.279 60603.279 1123.0067 1123.0067 41000 -22753.686 -22753.686 -22917.154 -22917.154 316.23991 316.23991 60672.305 60672.305 -993.03689 -993.03689 Loop time of 41.6919 on 1 procs for 1000 steps with 4000 atoms Performance: 2.072 ns/day, 11.581 hours/ns, 23.985 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.466 | 41.466 | 41.466 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03886 | 0.03886 | 0.03886 | 0.0 | 0.09 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.16751 | 0.16751 | 0.16751 | 0.0 | 0.40 Other | | 0.01962 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311984.0 ave 311984 max 311984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311984 Ave neighs/atom = 77.996000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.968575468691, Press = -0.863836967677169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -22753.686 -22753.686 -22917.154 -22917.154 316.23991 316.23991 60672.305 60672.305 -993.03689 -993.03689 42000 -22757.488 -22757.488 -22915.945 -22915.945 306.5456 306.5456 60655.82 60655.82 -491.09198 -491.09198 Loop time of 42.3567 on 1 procs for 1000 steps with 4000 atoms Performance: 2.040 ns/day, 11.766 hours/ns, 23.609 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.134 | 42.134 | 42.134 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039419 | 0.039419 | 0.039419 | 0.0 | 0.09 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.16329 | 0.16329 | 0.16329 | 0.0 | 0.39 Other | | 0.01951 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311980.0 ave 311980 max 311980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311980 Ave neighs/atom = 77.995000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.971445525986, Press = 0.404668510457012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -22757.488 -22757.488 -22915.945 -22915.945 306.5456 306.5456 60655.82 60655.82 -491.09198 -491.09198 43000 -22752.536 -22752.536 -22917.529 -22917.529 319.19149 319.19149 60608.208 60608.208 841.55544 841.55544 Loop time of 40.7133 on 1 procs for 1000 steps with 4000 atoms Performance: 2.122 ns/day, 11.309 hours/ns, 24.562 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.492 | 40.492 | 40.492 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038592 | 0.038592 | 0.038592 | 0.0 | 0.09 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16284 | 0.16284 | 0.16284 | 0.0 | 0.40 Other | | 0.01953 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311978.0 ave 311978 max 311978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311978 Ave neighs/atom = 77.994500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.993780342569, Press = 0.257833332971819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -22752.536 -22752.536 -22917.529 -22917.529 319.19149 319.19149 60608.208 60608.208 841.55544 841.55544 44000 -22754.026 -22754.026 -22917.214 -22917.214 315.69848 315.69848 60568.318 60568.318 1934.3339 1934.3339 Loop time of 39.3061 on 1 procs for 1000 steps with 4000 atoms Performance: 2.198 ns/day, 10.918 hours/ns, 25.441 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.089 | 39.089 | 39.089 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037977 | 0.037977 | 0.037977 | 0.0 | 0.10 Output | 5.39e-05 | 5.39e-05 | 5.39e-05 | 0.0 | 0.00 Modify | 0.16005 | 0.16005 | 0.16005 | 0.0 | 0.41 Other | | 0.01924 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311980.0 ave 311980 max 311980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311980 Ave neighs/atom = 77.995000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.970548054506, Press = -1.22836711706981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -22754.026 -22754.026 -22917.214 -22917.214 315.69848 315.69848 60568.318 60568.318 1934.3339 1934.3339 45000 -22760.539 -22760.539 -22919.524 -22919.524 307.56655 307.56655 60680.811 60680.811 -1544.0952 -1544.0952 Loop time of 39.7947 on 1 procs for 1000 steps with 4000 atoms Performance: 2.171 ns/day, 11.054 hours/ns, 25.129 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.576 | 39.576 | 39.576 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038169 | 0.038169 | 0.038169 | 0.0 | 0.10 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16105 | 0.16105 | 0.16105 | 0.0 | 0.40 Other | | 0.01926 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311982.0 ave 311982 max 311982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311982 Ave neighs/atom = 77.995500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.937376070893, Press = -1.2970673370632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -22760.539 -22760.539 -22919.524 -22919.524 307.56655 307.56655 60680.811 60680.811 -1544.0952 -1544.0952 46000 -22754.358 -22754.358 -22915.62 -22915.62 311.97073 311.97073 60670.293 60670.293 -919.04367 -919.04367 Loop time of 39.5728 on 1 procs for 1000 steps with 4000 atoms Performance: 2.183 ns/day, 10.992 hours/ns, 25.270 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.355 | 39.355 | 39.355 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038205 | 0.038205 | 0.038205 | 0.0 | 0.10 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16047 | 0.16047 | 0.16047 | 0.0 | 0.41 Other | | 0.01934 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311984.0 ave 311984 max 311984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311984 Ave neighs/atom = 77.996000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.894610191977, Press = 0.156200111538636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -22754.358 -22754.358 -22915.62 -22915.62 311.97073 311.97073 60670.293 60670.293 -919.04367 -919.04367 47000 -22756.853 -22756.853 -22918.509 -22918.509 312.73535 312.73535 60611.356 60611.356 589.82529 589.82529 Loop time of 39.4311 on 1 procs for 1000 steps with 4000 atoms Performance: 2.191 ns/day, 10.953 hours/ns, 25.361 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.214 | 39.214 | 39.214 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038068 | 0.038068 | 0.038068 | 0.0 | 0.10 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.15987 | 0.15987 | 0.15987 | 0.0 | 0.41 Other | | 0.01932 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311982.0 ave 311982 max 311982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311982 Ave neighs/atom = 77.995500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.870678770281, Press = 0.336447230835721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -22756.853 -22756.853 -22918.509 -22918.509 312.73535 312.73535 60611.356 60611.356 589.82529 589.82529 48000 -22757.591 -22757.591 -22918.788 -22918.788 311.84632 311.84632 60596.168 60596.168 979.02727 979.02727 Loop time of 39.6079 on 1 procs for 1000 steps with 4000 atoms Performance: 2.181 ns/day, 11.002 hours/ns, 25.248 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.39 | 39.39 | 39.39 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038179 | 0.038179 | 0.038179 | 0.0 | 0.10 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.16032 | 0.16032 | 0.16032 | 0.0 | 0.40 Other | | 0.01904 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311972.0 ave 311972 max 311972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311972 Ave neighs/atom = 77.993000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.903214683074, Press = -0.553927021009145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -22757.591 -22757.591 -22918.788 -22918.788 311.84632 311.84632 60596.168 60596.168 979.02727 979.02727 49000 -22751.209 -22751.209 -22915.49 -22915.49 317.81228 317.81228 60683.613 60683.613 -1216.8025 -1216.8025 Loop time of 39.7057 on 1 procs for 1000 steps with 4000 atoms Performance: 2.176 ns/day, 11.029 hours/ns, 25.185 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.487 | 39.487 | 39.487 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038061 | 0.038061 | 0.038061 | 0.0 | 0.10 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16118 | 0.16118 | 0.16118 | 0.0 | 0.41 Other | | 0.01919 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311978.0 ave 311978 max 311978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311978 Ave neighs/atom = 77.994500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.942717347406, Press = -1.05675311126811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -22751.209 -22751.209 -22915.49 -22915.49 317.81228 317.81228 60683.613 60683.613 -1216.8025 -1216.8025 50000 -22754.981 -22754.981 -22914.888 -22914.888 309.35044 309.35044 60712.878 60712.878 -2055.9605 -2055.9605 Loop time of 40.0389 on 1 procs for 1000 steps with 4000 atoms Performance: 2.158 ns/day, 11.122 hours/ns, 24.976 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.819 | 39.819 | 39.819 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038599 | 0.038599 | 0.038599 | 0.0 | 0.10 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.16191 | 0.16191 | 0.16191 | 0.0 | 0.40 Other | | 0.01943 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311982.0 ave 311982 max 311982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311982 Ave neighs/atom = 77.995500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.941861656529, Press = 0.540650125824393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -22754.981 -22754.981 -22914.888 -22914.888 309.35044 309.35044 60712.878 60712.878 -2055.9605 -2055.9605 51000 -22755.207 -22755.207 -22915.655 -22915.655 310.39848 310.39848 60588.343 60588.343 1467.4581 1467.4581 Loop time of 39.6032 on 1 procs for 1000 steps with 4000 atoms Performance: 2.182 ns/day, 11.001 hours/ns, 25.250 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.385 | 39.385 | 39.385 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038254 | 0.038254 | 0.038254 | 0.0 | 0.10 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.16029 | 0.16029 | 0.16029 | 0.0 | 0.40 Other | | 0.01917 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311976.0 ave 311976 max 311976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311976 Ave neighs/atom = 77.994000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.984683611582, Press = 1.12380073929822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -22755.207 -22755.207 -22915.655 -22915.655 310.39848 310.39848 60588.343 60588.343 1467.4581 1467.4581 52000 -22752.156 -22752.156 -22914.784 -22914.784 314.61462 314.61462 60601.032 60601.032 1162.2558 1162.2558 Loop time of 39.907 on 1 procs for 1000 steps with 4000 atoms Performance: 2.165 ns/day, 11.085 hours/ns, 25.058 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.688 | 39.688 | 39.688 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038477 | 0.038477 | 0.038477 | 0.0 | 0.10 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.16139 | 0.16139 | 0.16139 | 0.0 | 0.40 Other | | 0.01937 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311982.0 ave 311982 max 311982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311982 Ave neighs/atom = 77.995500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.000567080102, Press = -0.2745245319507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -22752.156 -22752.156 -22914.784 -22914.784 314.61462 314.61462 60601.032 60601.032 1162.2558 1162.2558 53000 -22756.884 -22756.884 -22919.864 -22919.864 315.29649 315.29649 60635.269 60635.269 -128.35526 -128.35526 Loop time of 39.5812 on 1 procs for 1000 steps with 4000 atoms Performance: 2.183 ns/day, 10.995 hours/ns, 25.265 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.363 | 39.363 | 39.363 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038008 | 0.038008 | 0.038008 | 0.0 | 0.10 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.16116 | 0.16116 | 0.16116 | 0.0 | 0.41 Other | | 0.01913 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311984.0 ave 311984 max 311984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311984 Ave neighs/atom = 77.996000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.018102126823, Press = -0.457053392313687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -22756.884 -22756.884 -22919.864 -22919.864 315.29649 315.29649 60635.269 60635.269 -128.35526 -128.35526 54000 -22754.384 -22754.384 -22918.308 -22918.308 317.12255 317.12255 60663.287 60663.287 -794.14172 -794.14172 Loop time of 39.7315 on 1 procs for 1000 steps with 4000 atoms Performance: 2.175 ns/day, 11.037 hours/ns, 25.169 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.513 | 39.513 | 39.513 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038067 | 0.038067 | 0.038067 | 0.0 | 0.10 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.16088 | 0.16088 | 0.16088 | 0.0 | 0.40 Other | | 0.01922 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311978.0 ave 311978 max 311978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311978 Ave neighs/atom = 77.994500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 60634.6786906268 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0