# 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 ${latticeconst_converted} lattice fcc 4.06877951920033 Lattice spacing in x,y,z = 4.06878 4.06878 4.06878 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.6878 40.6878 40.6878) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000457048 secs variable mass_converted equal 196.96655*${_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 ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -15567.624 -15567.624 -15698.48 -15698.48 253.15 253.15 67358.51 67358.51 2074.9958 2074.9958 1000 -15424.76 -15424.76 -15561.131 -15561.131 263.81929 263.81929 67519.574 67519.574 446.09277 446.09277 Loop time of 6.13731 on 1 procs for 1000 steps with 4000 atoms Performance: 14.078 ns/day, 1.705 hours/ns, 162.938 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.94 | 5.94 | 5.94 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036185 | 0.036185 | 0.036185 | 0.0 | 0.59 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14465 | 0.14465 | 0.14465 | 0.0 | 2.36 Other | | 0.01643 | | | 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15424.76 -15424.76 -15561.131 -15561.131 263.81929 263.81929 67519.574 67519.574 446.09277 446.09277 2000 -15438.48 -15438.48 -15569.647 -15569.647 253.75178 253.75178 67512.41 67512.41 209.65668 209.65668 Loop time of 7.22069 on 1 procs for 1000 steps with 4000 atoms Performance: 11.966 ns/day, 2.006 hours/ns, 138.491 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.035 | 7.035 | 7.035 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033113 | 0.033113 | 0.033113 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.13808 | 0.13808 | 0.13808 | 0.0 | 1.91 Other | | 0.01445 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376470 ave 376470 max 376470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376470 Ave neighs/atom = 94.1175 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15438.48 -15438.48 -15569.647 -15569.647 253.75178 253.75178 67512.41 67512.41 209.65668 209.65668 3000 -15434.475 -15434.475 -15567.87 -15567.87 258.06128 258.06128 67535.451 67535.451 -490.82328 -490.82328 Loop time of 7.74478 on 1 procs for 1000 steps with 4000 atoms Performance: 11.156 ns/day, 2.151 hours/ns, 129.119 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.55 | 7.55 | 7.55 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034932 | 0.034932 | 0.034932 | 0.0 | 0.45 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.14445 | 0.14445 | 0.14445 | 0.0 | 1.87 Other | | 0.01539 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374196 ave 374196 max 374196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374196 Ave neighs/atom = 93.549 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15434.475 -15434.475 -15567.87 -15567.87 258.06128 258.06128 67535.451 67535.451 -490.82328 -490.82328 4000 -15434.435 -15434.435 -15564.793 -15564.793 252.18736 252.18736 67448.202 67448.202 2141.7513 2141.7513 Loop time of 6.87681 on 1 procs for 1000 steps with 4000 atoms Performance: 12.564 ns/day, 1.910 hours/ns, 145.416 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6965 | 6.6965 | 6.6965 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031619 | 0.031619 | 0.031619 | 0.0 | 0.46 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.13505 | 0.13505 | 0.13505 | 0.0 | 1.96 Other | | 0.01365 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374804 ave 374804 max 374804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374804 Ave neighs/atom = 93.701 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15434.435 -15434.435 -15564.793 -15564.793 252.18736 252.18736 67448.202 67448.202 2141.7513 2141.7513 5000 -15435.482 -15435.482 -15566.856 -15566.856 254.15252 254.15252 67570.958 67570.958 -1402.9379 -1402.9379 Loop time of 7.44464 on 1 procs for 1000 steps with 4000 atoms Performance: 11.606 ns/day, 2.068 hours/ns, 134.325 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.254 | 7.254 | 7.254 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033325 | 0.033325 | 0.033325 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14268 | 0.14268 | 0.14268 | 0.0 | 1.92 Other | | 0.01461 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376508 ave 376508 max 376508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376508 Ave neighs/atom = 94.127 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.790086290511, Press = 238.958803157442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15435.482 -15435.482 -15566.856 -15566.856 254.15252 254.15252 67570.958 67570.958 -1402.9379 -1402.9379 6000 -15435.921 -15435.921 -15568.131 -15568.131 255.76775 255.76775 67497.231 67497.231 715.63295 715.63295 Loop time of 6.94968 on 1 procs for 1000 steps with 4000 atoms Performance: 12.432 ns/day, 1.930 hours/ns, 143.891 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7636 | 6.7636 | 6.7636 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031791 | 0.031791 | 0.031791 | 0.0 | 0.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14067 | 0.14067 | 0.14067 | 0.0 | 2.02 Other | | 0.01365 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374214 ave 374214 max 374214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374214 Ave neighs/atom = 93.5535 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.493987212948, Press = 15.0987143090951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15435.921 -15435.921 -15568.131 -15568.131 255.76775 255.76775 67497.231 67497.231 715.63295 715.63295 7000 -15433.842 -15433.842 -15565.015 -15565.015 253.7644 253.7644 67539.213 67539.213 -283.07873 -283.07873 Loop time of 7.48043 on 1 procs for 1000 steps with 4000 atoms Performance: 11.550 ns/day, 2.078 hours/ns, 133.682 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2848 | 7.2848 | 7.2848 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033649 | 0.033649 | 0.033649 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14712 | 0.14712 | 0.14712 | 0.0 | 1.97 Other | | 0.01479 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375130 ave 375130 max 375130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375130 Ave neighs/atom = 93.7825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.17818168616, Press = 19.0546972707657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15433.842 -15433.842 -15565.015 -15565.015 253.7644 253.7644 67539.213 67539.213 -283.07873 -283.07873 8000 -15435.338 -15435.338 -15564.846 -15564.846 250.54275 250.54275 67527.072 67527.072 -28.1866 -28.1866 Loop time of 11.9348 on 1 procs for 1000 steps with 4000 atoms Performance: 7.239 ns/day, 3.315 hours/ns, 83.789 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.629 | 11.629 | 11.629 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040371 | 0.040371 | 0.040371 | 0.0 | 0.34 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.23474 | 0.23474 | 0.23474 | 0.0 | 1.97 Other | | 0.0306 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375110 ave 375110 max 375110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375110 Ave neighs/atom = 93.7775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.441674503971, Press = 1.13504422192042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15435.338 -15435.338 -15564.846 -15564.846 250.54275 250.54275 67527.072 67527.072 -28.1866 -28.1866 9000 -15433.802 -15433.802 -15566.023 -15566.023 255.79145 255.79145 67501.463 67501.463 664.87085 664.87085 Loop time of 13.7343 on 1 procs for 1000 steps with 4000 atoms Performance: 6.291 ns/day, 3.815 hours/ns, 72.811 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.327 | 13.327 | 13.327 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07469 | 0.07469 | 0.07469 | 0.0 | 0.54 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.30219 | 0.30219 | 0.30219 | 0.0 | 2.20 Other | | 0.03002 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374782 ave 374782 max 374782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374782 Ave neighs/atom = 93.6955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.190775523789, Press = 13.2356047706253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15433.802 -15433.802 -15566.023 -15566.023 255.79145 255.79145 67501.463 67501.463 664.87085 664.87085 10000 -15437.941 -15437.941 -15567.795 -15567.795 251.21161 251.21161 67584.771 67584.771 -1752.8614 -1752.8614 Loop time of 13.4171 on 1 procs for 1000 steps with 4000 atoms Performance: 6.440 ns/day, 3.727 hours/ns, 74.532 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.112 | 13.112 | 13.112 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038178 | 0.038178 | 0.038178 | 0.0 | 0.28 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.24901 | 0.24901 | 0.24901 | 0.0 | 1.86 Other | | 0.01773 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374954 ave 374954 max 374954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374954 Ave neighs/atom = 93.7385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.407607113587, Press = -1.92793034893682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15437.941 -15437.941 -15567.795 -15567.795 251.21161 251.21161 67584.771 67584.771 -1752.8614 -1752.8614 11000 -15431.498 -15431.498 -15566.229 -15566.229 260.64666 260.64666 67472.841 67472.841 1651.5094 1651.5094 Loop time of 13.8255 on 1 procs for 1000 steps with 4000 atoms Performance: 6.249 ns/day, 3.840 hours/ns, 72.330 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.473 | 13.473 | 13.473 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056601 | 0.056601 | 0.056601 | 0.0 | 0.41 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26262 | 0.26262 | 0.26262 | 0.0 | 1.90 Other | | 0.03328 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373616 ave 373616 max 373616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373616 Ave neighs/atom = 93.404 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.42636510454, Press = 4.84846263395585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15431.498 -15431.498 -15566.229 -15566.229 260.64666 260.64666 67472.841 67472.841 1651.5094 1651.5094 12000 -15433.732 -15433.732 -15564.883 -15564.883 253.71909 253.71909 67551.969 67551.969 -568.92404 -568.92404 Loop time of 12.5464 on 1 procs for 1000 steps with 4000 atoms Performance: 6.886 ns/day, 3.485 hours/ns, 79.704 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.186 | 12.186 | 12.186 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061203 | 0.061203 | 0.061203 | 0.0 | 0.49 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.26383 | 0.26383 | 0.26383 | 0.0 | 2.10 Other | | 0.03511 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375300 ave 375300 max 375300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375300 Ave neighs/atom = 93.825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.360923145229, Press = 4.51761443177628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15433.732 -15433.732 -15564.883 -15564.883 253.71909 253.71909 67551.969 67551.969 -568.92404 -568.92404 13000 -15438.208 -15438.208 -15567.504 -15567.504 250.13255 250.13255 67516.792 67516.792 142.15884 142.15884 Loop time of 12.8772 on 1 procs for 1000 steps with 4000 atoms Performance: 6.710 ns/day, 3.577 hours/ns, 77.657 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.538 | 12.538 | 12.538 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051429 | 0.051429 | 0.051429 | 0.0 | 0.40 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.25785 | 0.25785 | 0.25785 | 0.0 | 2.00 Other | | 0.03013 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374358 ave 374358 max 374358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374358 Ave neighs/atom = 93.5895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.313750886632, Press = 4.63916522793309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15438.208 -15438.208 -15567.504 -15567.504 250.13255 250.13255 67516.792 67516.792 142.15884 142.15884 14000 -15437.104 -15437.104 -15567.029 -15567.029 251.34863 251.34863 67521.998 67521.998 12.965685 12.965685 Loop time of 12.903 on 1 procs for 1000 steps with 4000 atoms Performance: 6.696 ns/day, 3.584 hours/ns, 77.501 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.571 | 12.571 | 12.571 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059381 | 0.059381 | 0.059381 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24244 | 0.24244 | 0.24244 | 0.0 | 1.88 Other | | 0.03012 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374762 ave 374762 max 374762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374762 Ave neighs/atom = 93.6905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.338761733925, Press = 1.5338128671402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15437.104 -15437.104 -15567.029 -15567.029 251.34863 251.34863 67521.998 67521.998 12.965685 12.965685 15000 -15434.015 -15434.015 -15562.528 -15562.528 248.61695 248.61695 67525.112 67525.112 -14.772041 -14.772041 Loop time of 11.886 on 1 procs for 1000 steps with 4000 atoms Performance: 7.269 ns/day, 3.302 hours/ns, 84.133 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.555 | 11.555 | 11.555 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062489 | 0.062489 | 0.062489 | 0.0 | 0.53 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.22571 | 0.22571 | 0.22571 | 0.0 | 1.90 Other | | 0.04326 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374940 ave 374940 max 374940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374940 Ave neighs/atom = 93.735 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.286296656427, Press = 5.41530047314366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15434.015 -15434.015 -15562.528 -15562.528 248.61695 248.61695 67525.112 67525.112 -14.772041 -14.772041 16000 -15434.005 -15434.005 -15565.326 -15565.326 254.04946 254.04946 67537.725 67537.725 -370.09936 -370.09936 Loop time of 13.3397 on 1 procs for 1000 steps with 4000 atoms Performance: 6.477 ns/day, 3.705 hours/ns, 74.964 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.913 | 12.913 | 12.913 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075621 | 0.075621 | 0.075621 | 0.0 | 0.57 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28993 | 0.28993 | 0.28993 | 0.0 | 2.17 Other | | 0.06144 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376136 ave 376136 max 376136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376136 Ave neighs/atom = 94.034 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.322424209692, Press = -0.706579867100733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15434.005 -15434.005 -15565.326 -15565.326 254.04946 254.04946 67537.725 67537.725 -370.09936 -370.09936 17000 -15435.764 -15435.764 -15565.673 -15565.673 251.31763 251.31763 67483.551 67483.551 1208.1487 1208.1487 Loop time of 12.1895 on 1 procs for 1000 steps with 4000 atoms Performance: 7.088 ns/day, 3.386 hours/ns, 82.038 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.877 | 11.877 | 11.877 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052939 | 0.052939 | 0.052939 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24199 | 0.24199 | 0.24199 | 0.0 | 1.99 Other | | 0.01739 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374892 ave 374892 max 374892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374892 Ave neighs/atom = 93.723 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.276839251067, Press = 4.68197114823014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15435.764 -15435.764 -15565.673 -15565.673 251.31763 251.31763 67483.551 67483.551 1208.1487 1208.1487 18000 -15432.118 -15432.118 -15564.028 -15564.028 255.18856 255.18856 67534.562 67534.562 -98.883368 -98.883368 Loop time of 12.7622 on 1 procs for 1000 steps with 4000 atoms Performance: 6.770 ns/day, 3.545 hours/ns, 78.356 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.362 | 12.362 | 12.362 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082845 | 0.082845 | 0.082845 | 0.0 | 0.65 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29485 | 0.29485 | 0.29485 | 0.0 | 2.31 Other | | 0.02222 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375444 ave 375444 max 375444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375444 Ave neighs/atom = 93.861 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.261795741047, Press = 0.729571231999489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15432.118 -15432.118 -15564.028 -15564.028 255.18856 255.18856 67534.562 67534.562 -98.883368 -98.883368 19000 -15436.094 -15436.094 -15567.752 -15567.752 254.70173 254.70173 67501.202 67501.202 644.40613 644.40613 Loop time of 13.1115 on 1 procs for 1000 steps with 4000 atoms Performance: 6.590 ns/day, 3.642 hours/ns, 76.269 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.783 | 12.783 | 12.783 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06403 | 0.06403 | 0.06403 | 0.0 | 0.49 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.2217 | 0.2217 | 0.2217 | 0.0 | 1.69 Other | | 0.04288 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375018 ave 375018 max 375018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375018 Ave neighs/atom = 93.7545 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.394620801079, Press = 2.23628338070063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15436.094 -15436.094 -15567.752 -15567.752 254.70173 254.70173 67501.202 67501.202 644.40613 644.40613 20000 -15435.79 -15435.79 -15566.715 -15566.715 253.2823 253.2823 67556.143 67556.143 -902.49848 -902.49848 Loop time of 11.785 on 1 procs for 1000 steps with 4000 atoms Performance: 7.331 ns/day, 3.274 hours/ns, 84.853 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.49 | 11.49 | 11.49 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051319 | 0.051319 | 0.051319 | 0.0 | 0.44 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21331 | 0.21331 | 0.21331 | 0.0 | 1.81 Other | | 0.03024 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374858 ave 374858 max 374858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374858 Ave neighs/atom = 93.7145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.350144958643, Press = 0.78185081945042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15435.79 -15435.79 -15566.715 -15566.715 253.2823 253.2823 67556.143 67556.143 -902.49848 -902.49848 21000 -15432.705 -15432.705 -15565.986 -15565.986 257.8416 257.8416 67443.118 67443.118 2269.3993 2269.3993 Loop time of 12.2288 on 1 procs for 1000 steps with 4000 atoms Performance: 7.065 ns/day, 3.397 hours/ns, 81.774 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.89 | 11.89 | 11.89 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038575 | 0.038575 | 0.038575 | 0.0 | 0.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25682 | 0.25682 | 0.25682 | 0.0 | 2.10 Other | | 0.04336 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374364 ave 374364 max 374364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374364 Ave neighs/atom = 93.591 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.336814231114, Press = 2.20503667069348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15432.705 -15432.705 -15565.986 -15565.986 257.8416 257.8416 67443.118 67443.118 2269.3993 2269.3993 22000 -15434.642 -15434.642 -15568.683 -15568.683 259.31103 259.31103 67610.053 67610.053 -2627.4771 -2627.4771 Loop time of 12.7883 on 1 procs for 1000 steps with 4000 atoms Performance: 6.756 ns/day, 3.552 hours/ns, 78.197 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.477 | 12.477 | 12.477 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038568 | 0.038568 | 0.038568 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24184 | 0.24184 | 0.24184 | 0.0 | 1.89 Other | | 0.0304 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376598 ave 376598 max 376598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376598 Ave neighs/atom = 94.1495 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.371749904548, Press = 2.43722634915804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15434.642 -15434.642 -15568.683 -15568.683 259.31103 259.31103 67610.053 67610.053 -2627.4771 -2627.4771 23000 -15431.813 -15431.813 -15563.063 -15563.063 253.91196 253.91196 67502.216 67502.216 847.44299 847.44299 Loop time of 12.6552 on 1 procs for 1000 steps with 4000 atoms Performance: 6.827 ns/day, 3.515 hours/ns, 79.019 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.279 | 12.279 | 12.279 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077392 | 0.077392 | 0.077392 | 0.0 | 0.61 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25375 | 0.25375 | 0.25375 | 0.0 | 2.01 Other | | 0.04501 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 373610 ave 373610 max 373610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 373610 Ave neighs/atom = 93.4025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.4143340965, Press = 0.39044267846763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15431.813 -15431.813 -15563.063 -15563.063 253.91196 253.91196 67502.216 67502.216 847.44299 847.44299 24000 -15428.704 -15428.704 -15564.076 -15564.076 261.88657 261.88657 67551.686 67551.686 -689.73793 -689.73793 Loop time of 17.1609 on 1 procs for 1000 steps with 4000 atoms Performance: 5.035 ns/day, 4.767 hours/ns, 58.272 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.704 | 16.704 | 16.704 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10273 | 0.10273 | 0.10273 | 0.0 | 0.60 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33263 | 0.33263 | 0.33263 | 0.0 | 1.94 Other | | 0.0219 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 376028 ave 376028 max 376028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 376028 Ave neighs/atom = 94.007 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.433786440327, Press = 2.0799399940147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15428.704 -15428.704 -15564.076 -15564.076 261.88657 261.88657 67551.686 67551.686 -689.73793 -689.73793 25000 -15436.318 -15436.318 -15567.534 -15567.534 253.84712 253.84712 67510.608 67510.608 109.45756 109.45756 Loop time of 16.2777 on 1 procs for 1000 steps with 4000 atoms Performance: 5.308 ns/day, 4.522 hours/ns, 61.434 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.763 | 15.763 | 15.763 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11641 | 0.11641 | 0.11641 | 0.0 | 0.72 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37051 | 0.37051 | 0.37051 | 0.0 | 2.28 Other | | 0.02807 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375014 ave 375014 max 375014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375014 Ave neighs/atom = 93.7535 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.459691239836, Press = 0.620766730986817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15436.318 -15436.318 -15567.534 -15567.534 253.84712 253.84712 67510.608 67510.608 109.45756 109.45756 26000 -15432.834 -15432.834 -15565.838 -15565.838 257.30539 257.30539 67528.096 67528.096 -43.470862 -43.470862 Loop time of 15.7909 on 1 procs for 1000 steps with 4000 atoms Performance: 5.472 ns/day, 4.386 hours/ns, 63.328 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.346 | 15.346 | 15.346 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056375 | 0.056375 | 0.056375 | 0.0 | 0.36 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.34644 | 0.34644 | 0.34644 | 0.0 | 2.19 Other | | 0.04236 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375796 ave 375796 max 375796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375796 Ave neighs/atom = 93.949 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.419493947901, Press = 1.99653667357638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15432.834 -15432.834 -15565.838 -15565.838 257.30539 257.30539 67528.096 67528.096 -43.470862 -43.470862 27000 -15435.311 -15435.311 -15565.945 -15565.945 252.72155 252.72155 67528.143 67528.143 121.72072 121.72072 Loop time of 15.3438 on 1 procs for 1000 steps with 4000 atoms Performance: 5.631 ns/day, 4.262 hours/ns, 65.173 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.93 | 14.93 | 14.93 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082503 | 0.082503 | 0.082503 | 0.0 | 0.54 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31416 | 0.31416 | 0.31416 | 0.0 | 2.05 Other | | 0.01738 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 375034 ave 375034 max 375034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 375034 Ave neighs/atom = 93.7585 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.400831999719, Press = 0.175017607535682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15435.311 -15435.311 -15565.945 -15565.945 252.72155 252.72155 67528.143 67528.143 121.72072 121.72072 28000 -15436.456 -15436.456 -15567.492 -15567.492 253.49761 253.49761 67536.451 67536.451 -530.6455 -530.6455 Loop time of 18.7452 on 1 procs for 1000 steps with 4000 atoms Performance: 4.609 ns/day, 5.207 hours/ns, 53.347 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.363 | 18.363 | 18.363 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047959 | 0.047959 | 0.047959 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31691 | 0.31691 | 0.31691 | 0.0 | 1.69 Other | | 0.01751 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374574 ave 374574 max 374574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374574 Ave neighs/atom = 93.6435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.318597080086, Press = 3.28028365556471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15436.456 -15436.456 -15567.492 -15567.492 253.49761 253.49761 67536.451 67536.451 -530.6455 -530.6455 29000 -15435.541 -15435.541 -15565.043 -15565.043 250.53151 250.53151 67543.916 67543.916 -510.84543 -510.84543 Loop time of 20.0778 on 1 procs for 1000 steps with 4000 atoms Performance: 4.303 ns/day, 5.577 hours/ns, 49.806 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.544 | 19.544 | 19.544 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13502 | 0.13502 | 0.13502 | 0.0 | 0.67 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.38179 | 0.38179 | 0.38179 | 0.0 | 1.90 Other | | 0.01731 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 374920 ave 374920 max 374920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 374920 Ave neighs/atom = 93.73 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 67524.0078087138 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0