# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.0687795192003255*${_u_distance} variable latticeconst_converted equal 4.0687795192003255*1 lattice fcc ${latticeconst_converted} lattice fcc 4.06877951920033 Lattice spacing in x,y,z = 4.06878 4.06878 4.06878 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.6878 40.6878 40.6878) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000634909 secs variable mass_converted equal 196.96655*${_u_mass} variable mass_converted equal 196.96655*1 kim_interactions Au #=== BEGIN kim_interactions ================================== pair_style kim EAM_Dynamo_GolaPastewka_2018_CuAu__MO_426403318662_000 pair_coeff * * Au #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 196.96655 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 67358.5097586776 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67358.5097586776/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67358.5097586776/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 67358.5097586776/(1*1*${_u_distance}) variable V0_metal equal 67358.5097586776/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 67358.5097586776*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 67358.5097586776 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15546.947 -15546.947 -15698.48 -15698.48 293.15 293.15 67358.51 67358.51 2402.8665 2402.8665 1000 -15379.523 -15379.523 -15537.46 -15537.46 305.53936 305.53936 67582.793 67582.793 688.91013 688.91013 Loop time of 5.91339 on 1 procs for 1000 steps with 4000 atoms Performance: 14.611 ns/day, 1.643 hours/ns, 169.108 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7224 | 5.7224 | 5.7224 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034474 | 0.034474 | 0.034474 | 0.0 | 0.58 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.14152 | 0.14152 | 0.14152 | 0.0 | 2.39 Other | | 0.015 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15379.523 -15379.523 -15537.46 -15537.46 305.53936 305.53936 67582.793 67582.793 688.91013 688.91013 2000 -15396.005 -15396.005 -15549.267 -15549.267 296.49625 296.49625 67550.308 67550.308 828.8345 828.8345 Loop time of 7.45268 on 1 procs for 1000 steps with 4000 atoms Performance: 11.593 ns/day, 2.070 hours/ns, 134.180 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2647 | 7.2647 | 7.2647 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033529 | 0.033529 | 0.033529 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.13963 | 0.13963 | 0.13963 | 0.0 | 1.87 Other | | 0.01477 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 379344 ave 379344 max 379344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 379344 Ave neighs/atom = 94.836 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15396.005 -15396.005 -15549.267 -15549.267 296.49625 296.49625 67550.308 67550.308 828.8345 828.8345 3000 -15392.497 -15392.497 -15544.299 -15544.299 293.67102 293.67102 67603.238 67603.238 -549.36819 -549.36819 Loop time of 7.81173 on 1 procs for 1000 steps with 4000 atoms Performance: 11.060 ns/day, 2.170 hours/ns, 128.013 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6162 | 7.6162 | 7.6162 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034906 | 0.034906 | 0.034906 | 0.0 | 0.45 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14512 | 0.14512 | 0.14512 | 0.0 | 1.86 Other | | 0.01546 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376942 ave 376942 max 376942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376942 Ave neighs/atom = 94.2355 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15392.497 -15392.497 -15544.299 -15544.299 293.67102 293.67102 67603.238 67603.238 -549.36819 -549.36819 4000 -15390.81 -15390.81 -15544.614 -15544.614 297.54258 297.54258 67581.48 67581.48 152.17412 152.17412 Loop time of 6.69396 on 1 procs for 1000 steps with 4000 atoms Performance: 12.907 ns/day, 1.859 hours/ns, 149.389 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5168 | 6.5168 | 6.5168 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031459 | 0.031459 | 0.031459 | 0.0 | 0.47 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.13223 | 0.13223 | 0.13223 | 0.0 | 1.98 Other | | 0.01343 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377378 ave 377378 max 377378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377378 Ave neighs/atom = 94.3445 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15390.81 -15390.81 -15544.614 -15544.614 297.54258 297.54258 67581.48 67581.48 152.17412 152.17412 5000 -15392.638 -15392.638 -15545.318 -15545.318 295.36974 295.36974 67629.435 67629.435 -1172.4123 -1172.4123 Loop time of 6.78239 on 1 procs for 1000 steps with 4000 atoms Performance: 12.739 ns/day, 1.884 hours/ns, 147.441 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6029 | 6.6029 | 6.6029 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030945 | 0.030945 | 0.030945 | 0.0 | 0.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13505 | 0.13505 | 0.13505 | 0.0 | 1.99 Other | | 0.01342 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377804 ave 377804 max 377804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377804 Ave neighs/atom = 94.451 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 294.367486430281, Press = -78.5977713837342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15392.638 -15392.638 -15545.318 -15545.318 295.36974 295.36974 67629.435 67629.435 -1172.4123 -1172.4123 6000 -15392.712 -15392.712 -15544.63 -15544.63 293.89549 293.89549 67683.77 67683.77 -2699.8182 -2699.8182 Loop time of 6.45835 on 1 procs for 1000 steps with 4000 atoms Performance: 13.378 ns/day, 1.794 hours/ns, 154.838 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2821 | 6.2821 | 6.2821 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02983 | 0.02983 | 0.02983 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1339 | 0.1339 | 0.1339 | 0.0 | 2.07 Other | | 0.01252 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376472 ave 376472 max 376472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376472 Ave neighs/atom = 94.118 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.48630141282, Press = 17.9222839016913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15392.712 -15392.712 -15544.63 -15544.63 293.89549 293.89549 67683.77 67683.77 -2699.8182 -2699.8182 7000 -15393.765 -15393.765 -15544.139 -15544.139 290.91036 290.91036 67600.671 67600.671 -529.60716 -529.60716 Loop time of 6.99201 on 1 procs for 1000 steps with 4000 atoms Performance: 12.357 ns/day, 1.942 hours/ns, 143.020 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8044 | 6.8044 | 6.8044 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031572 | 0.031572 | 0.031572 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14215 | 0.14215 | 0.14215 | 0.0 | 2.03 Other | | 0.01382 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376270 ave 376270 max 376270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376270 Ave neighs/atom = 94.0675 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.122221943059, Press = 20.2430582549275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15393.765 -15393.765 -15544.139 -15544.139 290.91036 290.91036 67600.671 67600.671 -529.60716 -529.60716 8000 -15392.507 -15392.507 -15543.076 -15543.076 291.28626 291.28626 67558.398 67558.398 799.44801 799.44801 Loop time of 11.5729 on 1 procs for 1000 steps with 4000 atoms Performance: 7.466 ns/day, 3.215 hours/ns, 86.408 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.282 | 11.282 | 11.282 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037841 | 0.037841 | 0.037841 | 0.0 | 0.33 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.23552 | 0.23552 | 0.23552 | 0.0 | 2.04 Other | | 0.01714 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 378176 ave 378176 max 378176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378176 Ave neighs/atom = 94.544 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.453118620478, Press = 13.8913574782172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15392.507 -15392.507 -15543.076 -15543.076 291.28626 291.28626 67558.398 67558.398 799.44801 799.44801 9000 -15391.492 -15391.492 -15545.967 -15545.967 298.8429 298.8429 67544.968 67544.968 1038.6984 1038.6984 Loop time of 13.336 on 1 procs for 1000 steps with 4000 atoms Performance: 6.479 ns/day, 3.704 hours/ns, 74.985 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.036 | 13.036 | 13.036 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063207 | 0.063207 | 0.063207 | 0.0 | 0.47 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.21886 | 0.21886 | 0.21886 | 0.0 | 1.64 Other | | 0.01743 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 378488 ave 378488 max 378488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378488 Ave neighs/atom = 94.622 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.234394851912, Press = 3.90265126673313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15391.492 -15391.492 -15545.967 -15545.967 298.8429 298.8429 67544.968 67544.968 1038.6984 1038.6984 10000 -15391.743 -15391.743 -15544.06 -15544.06 294.66876 294.66876 67603.949 67603.949 -576.49895 -576.49895 Loop time of 13.1146 on 1 procs for 1000 steps with 4000 atoms Performance: 6.588 ns/day, 3.643 hours/ns, 76.251 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.767 | 12.767 | 12.767 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06426 | 0.06426 | 0.06426 | 0.0 | 0.49 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.26522 | 0.26522 | 0.26522 | 0.0 | 2.02 Other | | 0.01813 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 378066 ave 378066 max 378066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378066 Ave neighs/atom = 94.5165 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.242190392076, Press = 4.26194510648873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15391.743 -15391.743 -15544.06 -15544.06 294.66876 294.66876 67603.949 67603.949 -576.49895 -576.49895 11000 -15388.447 -15388.447 -15541.73 -15541.73 296.53627 296.53627 67592.223 67592.223 71.372774 71.372774 Loop time of 15.2222 on 1 procs for 1000 steps with 4000 atoms Performance: 5.676 ns/day, 4.228 hours/ns, 65.694 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.953 | 14.953 | 14.953 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039661 | 0.039661 | 0.039661 | 0.0 | 0.26 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.21257 | 0.21257 | 0.21257 | 0.0 | 1.40 Other | | 0.01724 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377726 ave 377726 max 377726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377726 Ave neighs/atom = 94.4315 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.147760009597, Press = 3.24035214554274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15388.447 -15388.447 -15541.73 -15541.73 296.53627 296.53627 67592.223 67592.223 71.372774 71.372774 12000 -15391.031 -15391.031 -15543.237 -15543.237 294.45293 294.45293 67582.989 67582.989 313.73474 313.73474 Loop time of 12.7516 on 1 procs for 1000 steps with 4000 atoms Performance: 6.776 ns/day, 3.542 hours/ns, 78.421 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.445 | 12.445 | 12.445 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037911 | 0.037911 | 0.037911 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25161 | 0.25161 | 0.25161 | 0.0 | 1.97 Other | | 0.0173 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377928 ave 377928 max 377928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377928 Ave neighs/atom = 94.482 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.160132232155, Press = 3.40143654206227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15391.031 -15391.031 -15543.237 -15543.237 294.45293 294.45293 67582.989 67582.989 313.73474 313.73474 13000 -15391.688 -15391.688 -15544.146 -15544.146 294.94014 294.94014 67634.759 67634.759 -1323.0283 -1323.0283 Loop time of 12.3029 on 1 procs for 1000 steps with 4000 atoms Performance: 7.023 ns/day, 3.417 hours/ns, 81.282 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.995 | 11.995 | 11.995 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037845 | 0.037845 | 0.037845 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23909 | 0.23909 | 0.23909 | 0.0 | 1.94 Other | | 0.03062 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377880 ave 377880 max 377880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377880 Ave neighs/atom = 94.47 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.237074469491, Press = 3.93167571097012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15391.688 -15391.688 -15544.146 -15544.146 294.94014 294.94014 67634.759 67634.759 -1323.0283 -1323.0283 14000 -15395.235 -15395.235 -15544.49 -15544.49 288.74506 288.74506 67612.803 67612.803 -712.84554 -712.84554 Loop time of 12.9147 on 1 procs for 1000 steps with 4000 atoms Performance: 6.690 ns/day, 3.587 hours/ns, 77.431 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.568 | 12.568 | 12.568 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071159 | 0.071159 | 0.071159 | 0.0 | 0.55 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25814 | 0.25814 | 0.25814 | 0.0 | 2.00 Other | | 0.01703 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376962 ave 376962 max 376962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376962 Ave neighs/atom = 94.2405 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.292601520885, Press = 6.08135520802555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15395.235 -15395.235 -15544.49 -15544.49 288.74506 288.74506 67612.803 67612.803 -712.84554 -712.84554 15000 -15393.51 -15393.51 -15542.941 -15542.941 289.08412 289.08412 67537.495 67537.495 1558.8693 1558.8693 Loop time of 13.2332 on 1 procs for 1000 steps with 4000 atoms Performance: 6.529 ns/day, 3.676 hours/ns, 75.567 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.909 | 12.909 | 12.909 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05618 | 0.05618 | 0.05618 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25089 | 0.25089 | 0.25089 | 0.0 | 1.90 Other | | 0.01722 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376862 ave 376862 max 376862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376862 Ave neighs/atom = 94.2155 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.203869196222, Press = 6.27944268401829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15393.51 -15393.51 -15542.941 -15542.941 289.08412 289.08412 67537.495 67537.495 1558.8693 1558.8693 16000 -15396.975 -15396.975 -15548.258 -15548.258 292.66705 292.66705 67572.473 67572.473 203.12515 203.12515 Loop time of 12.0784 on 1 procs for 1000 steps with 4000 atoms Performance: 7.153 ns/day, 3.355 hours/ns, 82.792 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.76 | 11.76 | 11.76 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07696 | 0.07696 | 0.07696 | 0.0 | 0.64 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22417 | 0.22417 | 0.22417 | 0.0 | 1.86 Other | | 0.01719 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 378694 ave 378694 max 378694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378694 Ave neighs/atom = 94.6735 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.099085242843, Press = 0.311243871842732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15396.975 -15396.975 -15548.258 -15548.258 292.66705 292.66705 67572.473 67572.473 203.12515 203.12515 17000 -15390.919 -15390.919 -15540.624 -15540.624 289.6158 289.6158 67576.318 67576.318 569.98095 569.98095 Loop time of 13.8342 on 1 procs for 1000 steps with 4000 atoms Performance: 6.245 ns/day, 3.843 hours/ns, 72.284 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.497 | 13.497 | 13.497 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077301 | 0.077301 | 0.077301 | 0.0 | 0.56 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22406 | 0.22406 | 0.22406 | 0.0 | 1.62 Other | | 0.03594 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376936 ave 376936 max 376936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376936 Ave neighs/atom = 94.234 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.10344898177, Press = 2.17151651988287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15390.919 -15390.919 -15540.624 -15540.624 289.6158 289.6158 67576.318 67576.318 569.98095 569.98095 18000 -15392.516 -15392.516 -15543.971 -15543.971 292.9986 292.9986 67588.118 67588.118 -14.895752 -14.895752 Loop time of 13.3369 on 1 procs for 1000 steps with 4000 atoms Performance: 6.478 ns/day, 3.705 hours/ns, 74.980 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.991 | 12.991 | 12.991 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05634 | 0.05634 | 0.05634 | 0.0 | 0.42 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.24553 | 0.24553 | 0.24553 | 0.0 | 1.84 Other | | 0.04447 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 378428 ave 378428 max 378428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378428 Ave neighs/atom = 94.607 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.112303009772, Press = -0.860777452265258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15392.516 -15392.516 -15543.971 -15543.971 292.9986 292.9986 67588.118 67588.118 -14.895752 -14.895752 19000 -15392.297 -15392.297 -15544.762 -15544.762 294.95502 294.95502 67653.314 67653.314 -1885.493 -1885.493 Loop time of 11.6806 on 1 procs for 1000 steps with 4000 atoms Performance: 7.397 ns/day, 3.245 hours/ns, 85.612 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.423 | 11.423 | 11.423 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05168 | 0.05168 | 0.05168 | 0.0 | 0.44 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18855 | 0.18855 | 0.18855 | 0.0 | 1.61 Other | | 0.01741 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377360 ave 377360 max 377360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377360 Ave neighs/atom = 94.34 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.141191779385, Press = -1.18867478872323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15392.297 -15392.297 -15544.762 -15544.762 294.95502 294.95502 67653.314 67653.314 -1885.493 -1885.493 20000 -15392.831 -15392.831 -15544.757 -15544.757 293.91181 293.91181 67672.869 67672.869 -2552.9493 -2552.9493 Loop time of 12.1282 on 1 procs for 1000 steps with 4000 atoms Performance: 7.124 ns/day, 3.369 hours/ns, 82.452 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.853 | 11.853 | 11.853 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062266 | 0.062266 | 0.062266 | 0.0 | 0.51 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19541 | 0.19541 | 0.19541 | 0.0 | 1.61 Other | | 0.01727 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376436 ave 376436 max 376436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376436 Ave neighs/atom = 94.109 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.164239006069, Press = 1.70235353666455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15392.831 -15392.831 -15544.757 -15544.757 293.91181 293.91181 67672.869 67672.869 -2552.9493 -2552.9493 21000 -15395.017 -15395.017 -15547.875 -15547.875 295.71506 295.71506 67610.335 67610.335 -805.44312 -805.44312 Loop time of 13.0082 on 1 procs for 1000 steps with 4000 atoms Performance: 6.642 ns/day, 3.613 hours/ns, 76.874 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.695 | 12.695 | 12.695 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066677 | 0.066677 | 0.066677 | 0.0 | 0.51 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.22821 | 0.22821 | 0.22821 | 0.0 | 1.75 Other | | 0.01787 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376690 ave 376690 max 376690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376690 Ave neighs/atom = 94.1725 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.138189469678, Press = 2.41389133155535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15395.017 -15395.017 -15547.875 -15547.875 295.71506 295.71506 67610.335 67610.335 -805.44312 -805.44312 22000 -15390.367 -15390.367 -15543.821 -15543.821 296.86692 296.86692 67587.437 67587.437 48.010394 48.010394 Loop time of 13.0611 on 1 procs for 1000 steps with 4000 atoms Performance: 6.615 ns/day, 3.628 hours/ns, 76.564 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.749 | 12.749 | 12.749 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03849 | 0.03849 | 0.03849 | 0.0 | 0.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25399 | 0.25399 | 0.25399 | 0.0 | 1.94 Other | | 0.01933 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376672 ave 376672 max 376672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376672 Ave neighs/atom = 94.168 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.239617529115, Press = 2.87647063846474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15390.367 -15390.367 -15543.821 -15543.821 296.86692 296.86692 67587.437 67587.437 48.010394 48.010394 23000 -15388.362 -15388.362 -15542.067 -15542.067 297.35115 297.35115 67573.662 67573.662 605.50252 605.50252 Loop time of 12.7886 on 1 procs for 1000 steps with 4000 atoms Performance: 6.756 ns/day, 3.552 hours/ns, 78.195 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.448 | 12.448 | 12.448 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052144 | 0.052144 | 0.052144 | 0.0 | 0.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25811 | 0.25811 | 0.25811 | 0.0 | 2.02 Other | | 0.03035 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377702 ave 377702 max 377702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377702 Ave neighs/atom = 94.4255 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.229633843514, Press = 0.558424764883944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15388.362 -15388.362 -15542.067 -15542.067 297.35115 297.35115 67573.662 67573.662 605.50252 605.50252 24000 -15396.04 -15396.04 -15545.237 -15545.237 288.63134 288.63134 67679.869 67679.869 -2594.3334 -2594.3334 Loop time of 18.5539 on 1 procs for 1000 steps with 4000 atoms Performance: 4.657 ns/day, 5.154 hours/ns, 53.897 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.193 | 18.193 | 18.193 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039428 | 0.039428 | 0.039428 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29121 | 0.29121 | 0.29121 | 0.0 | 1.57 Other | | 0.03042 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 378064 ave 378064 max 378064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378064 Ave neighs/atom = 94.516 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.267615129023, Press = 0.959589629480597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15396.04 -15396.04 -15545.237 -15545.237 288.63134 288.63134 67679.869 67679.869 -2594.3334 -2594.3334 25000 -15387.839 -15387.839 -15543.069 -15543.069 300.3033 300.3033 67620.716 67620.716 -667.87899 -667.87899 Loop time of 16.3242 on 1 procs for 1000 steps with 4000 atoms Performance: 5.293 ns/day, 4.535 hours/ns, 61.259 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.7 | 15.7 | 15.7 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092911 | 0.092911 | 0.092911 | 0.0 | 0.57 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.50226 | 0.50226 | 0.50226 | 0.0 | 3.08 Other | | 0.02951 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376132 ave 376132 max 376132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376132 Ave neighs/atom = 94.033 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.323107903152, Press = 1.92429951579454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15387.839 -15387.839 -15543.069 -15543.069 300.3033 300.3033 67620.716 67620.716 -667.87899 -667.87899 26000 -15389.723 -15389.723 -15540.842 -15540.842 292.35076 292.35076 67630.401 67630.401 -1014.1074 -1014.1074 Loop time of 17.0141 on 1 procs for 1000 steps with 4000 atoms Performance: 5.078 ns/day, 4.726 hours/ns, 58.775 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.535 | 16.535 | 16.535 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094986 | 0.094986 | 0.094986 | 0.0 | 0.56 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.33784 | 0.33784 | 0.33784 | 0.0 | 1.99 Other | | 0.04621 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377420 ave 377420 max 377420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377420 Ave neighs/atom = 94.355 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.332992131197, Press = 1.69350501641566 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15389.723 -15389.723 -15540.842 -15540.842 292.35076 292.35076 67630.401 67630.401 -1014.1074 -1014.1074 27000 -15393.498 -15393.498 -15543.423 -15543.423 290.03989 290.03989 67567.933 67567.933 689.97782 689.97782 Loop time of 17.1431 on 1 procs for 1000 steps with 4000 atoms Performance: 5.040 ns/day, 4.762 hours/ns, 58.333 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.688 | 16.688 | 16.688 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10693 | 0.10693 | 0.10693 | 0.0 | 0.62 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.32888 | 0.32888 | 0.32888 | 0.0 | 1.92 Other | | 0.01882 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377356 ave 377356 max 377356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377356 Ave neighs/atom = 94.339 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.381380853237, Press = 3.55872502383229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15393.498 -15393.498 -15543.423 -15543.423 290.03989 290.03989 67567.933 67567.933 689.97782 689.97782 28000 -15389.531 -15389.531 -15542.587 -15542.587 296.09693 296.09693 67543.843 67543.843 1585.013 1585.013 Loop time of 20.9671 on 1 procs for 1000 steps with 4000 atoms Performance: 4.121 ns/day, 5.824 hours/ns, 47.694 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.535 | 20.535 | 20.535 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11556 | 0.11556 | 0.11556 | 0.0 | 0.55 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29362 | 0.29362 | 0.29362 | 0.0 | 1.40 Other | | 0.02247 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377834 ave 377834 max 377834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377834 Ave neighs/atom = 94.4585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.423478347754, Press = 2.34082340392043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15389.531 -15389.531 -15542.587 -15542.587 296.09693 296.09693 67543.843 67543.843 1585.013 1585.013 29000 -15394.123 -15394.123 -15545.742 -15545.742 293.31675 293.31675 67554.628 67554.628 925.55004 925.55004 Loop time of 19.1805 on 1 procs for 1000 steps with 4000 atoms Performance: 4.505 ns/day, 5.328 hours/ns, 52.136 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.638 | 18.638 | 18.638 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10471 | 0.10471 | 0.10471 | 0.0 | 0.55 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.42018 | 0.42018 | 0.42018 | 0.0 | 2.19 Other | | 0.0178 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 378458 ave 378458 max 378458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378458 Ave neighs/atom = 94.6145 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.459285638702, Press = 0.698157683857005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15394.123 -15394.123 -15545.742 -15545.742 293.31675 293.31675 67554.628 67554.628 925.55004 925.55004 30000 -15390.75 -15390.75 -15543.958 -15543.958 296.39147 296.39147 67595.79 67595.79 -46.832596 -46.832596 Loop time of 19.3574 on 1 procs for 1000 steps with 4000 atoms Performance: 4.463 ns/day, 5.377 hours/ns, 51.660 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.011 | 19.011 | 19.011 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038392 | 0.038392 | 0.038392 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27244 | 0.27244 | 0.27244 | 0.0 | 1.41 Other | | 0.03557 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377646 ave 377646 max 377646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377646 Ave neighs/atom = 94.4115 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.452090223067, Press = 0.167419744253156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15390.75 -15390.75 -15543.958 -15543.958 296.39147 296.39147 67595.79 67595.79 -46.832596 -46.832596 31000 -15391.974 -15391.974 -15543.443 -15543.443 293.02791 293.02791 67609.292 67609.292 -463.51783 -463.51783 Loop time of 19.8067 on 1 procs for 1000 steps with 4000 atoms Performance: 4.362 ns/day, 5.502 hours/ns, 50.488 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.251 | 19.251 | 19.251 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12835 | 0.12835 | 0.12835 | 0.0 | 0.65 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38471 | 0.38471 | 0.38471 | 0.0 | 1.94 Other | | 0.0428 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377210 ave 377210 max 377210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377210 Ave neighs/atom = 94.3025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.479203312479, Press = 1.1769517694226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15391.974 -15391.974 -15543.443 -15543.443 293.02791 293.02791 67609.292 67609.292 -463.51783 -463.51783 32000 -15392.194 -15392.194 -15544.149 -15544.149 293.96839 293.96839 67586.401 67586.401 54.918779 54.918779 Loop time of 20.1679 on 1 procs for 1000 steps with 4000 atoms Performance: 4.284 ns/day, 5.602 hours/ns, 49.584 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.506 | 19.506 | 19.506 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10074 | 0.10074 | 0.10074 | 0.0 | 0.50 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.51114 | 0.51114 | 0.51114 | 0.0 | 2.53 Other | | 0.05049 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377190 ave 377190 max 377190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377190 Ave neighs/atom = 94.2975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.4419488478, Press = 0.701868166474425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15392.194 -15392.194 -15544.149 -15544.149 293.96839 293.96839 67586.401 67586.401 54.918779 54.918779 33000 -15391.026 -15391.026 -15542.623 -15542.623 293.27594 293.27594 67593.27 67593.27 -119.51668 -119.51668 Loop time of 18.4798 on 1 procs for 1000 steps with 4000 atoms Performance: 4.675 ns/day, 5.133 hours/ns, 54.113 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.154 | 18.154 | 18.154 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051274 | 0.051274 | 0.051274 | 0.0 | 0.28 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.23527 | 0.23527 | 0.23527 | 0.0 | 1.27 Other | | 0.03962 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377794 ave 377794 max 377794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377794 Ave neighs/atom = 94.4485 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.441638482758, Press = 0.258602709291519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15391.026 -15391.026 -15542.623 -15542.623 293.27594 293.27594 67593.27 67593.27 -119.51668 -119.51668 34000 -15395.187 -15395.187 -15545.753 -15545.753 291.2806 291.2806 67624.789 67624.789 -1069.9401 -1069.9401 Loop time of 18.0686 on 1 procs for 1000 steps with 4000 atoms Performance: 4.782 ns/day, 5.019 hours/ns, 55.345 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.604 | 17.604 | 17.604 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080641 | 0.080641 | 0.080641 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32459 | 0.32459 | 0.32459 | 0.0 | 1.80 Other | | 0.05946 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 378140 ave 378140 max 378140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378140 Ave neighs/atom = 94.535 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.434901094357, Press = 1.09194839197769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15395.187 -15395.187 -15545.753 -15545.753 291.2806 291.2806 67624.789 67624.789 -1069.9401 -1069.9401 35000 -15387.78 -15387.78 -15539.262 -15539.262 293.05217 293.05217 67602.016 67602.016 130.66933 130.66933 Loop time of 18.732 on 1 procs for 1000 steps with 4000 atoms Performance: 4.612 ns/day, 5.203 hours/ns, 53.385 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.232 | 18.232 | 18.232 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064013 | 0.064013 | 0.064013 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.40064 | 0.40064 | 0.40064 | 0.0 | 2.14 Other | | 0.03528 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376488 ave 376488 max 376488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376488 Ave neighs/atom = 94.122 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.423121542968, Press = 1.05049514582523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15387.78 -15387.78 -15539.262 -15539.262 293.05217 293.05217 67602.016 67602.016 130.66933 130.66933 36000 -15386.532 -15386.532 -15540.852 -15540.852 298.54162 298.54162 67531.139 67531.139 1755.4616 1755.4616 Loop time of 19.2012 on 1 procs for 1000 steps with 4000 atoms Performance: 4.500 ns/day, 5.334 hours/ns, 52.080 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.686 | 18.686 | 18.686 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13633 | 0.13633 | 0.13633 | 0.0 | 0.71 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27122 | 0.27122 | 0.27122 | 0.0 | 1.41 Other | | 0.1076 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 378042 ave 378042 max 378042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378042 Ave neighs/atom = 94.5105 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.438945852402, Press = 0.150624933866339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15386.532 -15386.532 -15540.852 -15540.852 298.54162 298.54162 67531.139 67531.139 1755.4616 1755.4616 37000 -15397.908 -15397.908 -15544.082 -15544.082 282.78345 282.78345 67625.811 67625.811 -1166.2038 -1166.2038 Loop time of 18.0162 on 1 procs for 1000 steps with 4000 atoms Performance: 4.796 ns/day, 5.004 hours/ns, 55.506 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.504 | 17.504 | 17.504 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10735 | 0.10735 | 0.10735 | 0.0 | 0.60 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.35226 | 0.35226 | 0.35226 | 0.0 | 1.96 Other | | 0.05247 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 378906 ave 378906 max 378906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378906 Ave neighs/atom = 94.7265 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.43353493842, Press = -0.599017190743198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15397.908 -15397.908 -15544.082 -15544.082 282.78345 282.78345 67625.811 67625.811 -1166.2038 -1166.2038 38000 -15393 -15393 -15544.312 -15544.312 292.72232 292.72232 67594.228 67594.228 -284.92421 -284.92421 Loop time of 18.6844 on 1 procs for 1000 steps with 4000 atoms Performance: 4.624 ns/day, 5.190 hours/ns, 53.521 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.101 | 18.101 | 18.101 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077663 | 0.077663 | 0.077663 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43518 | 0.43518 | 0.43518 | 0.0 | 2.33 Other | | 0.07078 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377016 ave 377016 max 377016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377016 Ave neighs/atom = 94.254 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.444073564261, Press = 0.616870582416277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15393 -15393 -15544.312 -15544.312 292.72232 292.72232 67594.228 67594.228 -284.92421 -284.92421 39000 -15390.085 -15390.085 -15542.658 -15542.658 295.1638 295.1638 67633.252 67633.252 -1184.6008 -1184.6008 Loop time of 19.3992 on 1 procs for 1000 steps with 4000 atoms Performance: 4.454 ns/day, 5.389 hours/ns, 51.548 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.82 | 18.82 | 18.82 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068485 | 0.068485 | 0.068485 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46719 | 0.46719 | 0.46719 | 0.0 | 2.41 Other | | 0.04321 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377696 ave 377696 max 377696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377696 Ave neighs/atom = 94.424 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.3837681741, Press = 0.0638401351498503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15390.085 -15390.085 -15542.658 -15542.658 295.1638 295.1638 67633.252 67633.252 -1184.6008 -1184.6008 40000 -15392.741 -15392.741 -15544.848 -15544.848 294.26092 294.26092 67632.992 67632.992 -1289.3108 -1289.3108 Loop time of 19.1893 on 1 procs for 1000 steps with 4000 atoms Performance: 4.503 ns/day, 5.330 hours/ns, 52.112 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.765 | 18.765 | 18.765 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087666 | 0.087666 | 0.087666 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31882 | 0.31882 | 0.31882 | 0.0 | 1.66 Other | | 0.01753 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377240 ave 377240 max 377240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377240 Ave neighs/atom = 94.31 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.363457600409, Press = 1.06922791717074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15392.741 -15392.741 -15544.848 -15544.848 294.26092 294.26092 67632.992 67632.992 -1289.3108 -1289.3108 41000 -15389.867 -15389.867 -15544.187 -15544.187 298.54329 298.54329 67565.992 67565.992 618.59633 618.59633 Loop time of 18.2248 on 1 procs for 1000 steps with 4000 atoms Performance: 4.741 ns/day, 5.062 hours/ns, 54.870 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.669 | 17.669 | 17.669 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13379 | 0.13379 | 0.13379 | 0.0 | 0.73 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.40491 | 0.40491 | 0.40491 | 0.0 | 2.22 Other | | 0.01735 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377034 ave 377034 max 377034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377034 Ave neighs/atom = 94.2585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.364422715883, Press = 1.39222246028368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15389.867 -15389.867 -15544.187 -15544.187 298.54329 298.54329 67565.992 67565.992 618.59633 618.59633 42000 -15393.82 -15393.82 -15545.707 -15545.707 293.8348 293.8348 67557.974 67557.974 719.59395 719.59395 Loop time of 18.267 on 1 procs for 1000 steps with 4000 atoms Performance: 4.730 ns/day, 5.074 hours/ns, 54.744 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.875 | 17.875 | 17.875 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094704 | 0.094704 | 0.094704 | 0.0 | 0.52 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2533 | 0.2533 | 0.2533 | 0.0 | 1.39 Other | | 0.04428 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 378284 ave 378284 max 378284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 378284 Ave neighs/atom = 94.571 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.360359119925, Press = 0.357206519193485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15393.82 -15393.82 -15545.707 -15545.707 293.8348 293.8348 67557.974 67557.974 719.59395 719.59395 43000 -15396.242 -15396.242 -15546.302 -15546.302 290.30135 290.30135 67623.227 67623.227 -1050.1141 -1050.1141 Loop time of 18.2404 on 1 procs for 1000 steps with 4000 atoms Performance: 4.737 ns/day, 5.067 hours/ns, 54.823 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.718 | 17.718 | 17.718 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060068 | 0.060068 | 0.060068 | 0.0 | 0.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4009 | 0.4009 | 0.4009 | 0.0 | 2.20 Other | | 0.06118 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 377960 ave 377960 max 377960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 377960 Ave neighs/atom = 94.49 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 67588.6444022211 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0