# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.299560785293579*${_u_distance} variable latticeconst_converted equal 4.299560785293579*1 lattice fcc ${latticeconst_converted} lattice fcc 4.29956078529358 Lattice spacing in x,y,z = 4.29956 4.29956 4.29956 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.9956 42.9956 42.9956) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000359058 secs variable mass_converted equal 20.1797*${_u_mass} variable mass_converted equal 20.1797*1 # specify which KIM Model to use pair_style kim Morse_Shifted_Glyde_1970_Ne__MO_169434419764_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) pair_coeff * * Ne mass 1 ${mass_converted} mass 1 20.1797 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 79482.6392486835 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 79482.6392486835/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 79482.6392486835/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 79482.6392486835/(1*1*${_u_distance}) variable V0_metal equal 79482.6392486835/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 79482.6392486835*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 79482.6392486835 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.15 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 50.246962 50.246962 -111.62382 -111.62382 313.15 313.15 79482.639 79482.639 2175.2808 2175.2808 1000 147.40333 147.40333 -17.192507 -17.192507 318.42181 318.42181 116814.98 116814.98 4256.2441 4256.2441 Loop time of 11.8345 on 1 procs for 1000 steps with 4000 atoms Performance: 7.301 ns/day, 3.287 hours/ns, 84.499 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 | 11.286 | 11.286 | 11.286 | 0.0 | 95.36 Neigh | 0.34733 | 0.34733 | 0.34733 | 0.0 | 2.93 Comm | 0.046849 | 0.046849 | 0.046849 | 0.0 | 0.40 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.13826 | 0.13826 | 0.13826 | 0.0 | 1.17 Other | | 0.01607 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7379 ave 7379 max 7379 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: 601310 ave 601310 max 601310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 601310 Ave neighs/atom = 150.327 Neighbor list builds = 19 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.008 | 7.008 | 7.008 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 147.40333 147.40333 -17.192507 -17.192507 318.42181 318.42181 116814.98 116814.98 4256.2441 4256.2441 2000 146.06152 146.06152 -17.298163 -17.298163 316.03039 316.03039 158685.31 158685.31 2195.307 2195.307 Loop time of 8.92891 on 1 procs for 1000 steps with 4000 atoms Performance: 9.676 ns/day, 2.480 hours/ns, 111.996 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4024 | 8.4024 | 8.4024 | 0.0 | 94.10 Neigh | 0.3236 | 0.3236 | 0.3236 | 0.0 | 3.62 Comm | 0.043865 | 0.043865 | 0.043865 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14271 | 0.14271 | 0.14271 | 0.0 | 1.60 Other | | 0.0163 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6538 ave 6538 max 6538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 441668 ave 441668 max 441668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 441668 Ave neighs/atom = 110.417 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.01 | 7.01 | 7.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 146.06152 146.06152 -17.298163 -17.298163 316.03039 316.03039 158685.31 158685.31 2195.307 2195.307 3000 147.12154 147.12154 -14.63043 -14.63043 312.92015 312.92015 203740.82 203740.82 1406.4068 1406.4068 Loop time of 6.90655 on 1 procs for 1000 steps with 4000 atoms Performance: 12.510 ns/day, 1.918 hours/ns, 144.790 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4541 | 6.4541 | 6.4541 | 0.0 | 93.45 Neigh | 0.25396 | 0.25396 | 0.25396 | 0.0 | 3.68 Comm | 0.039346 | 0.039346 | 0.039346 | 0.0 | 0.57 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.1433 | 0.1433 | 0.1433 | 0.0 | 2.07 Other | | 0.01582 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5761 ave 5761 max 5761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343080 ave 343080 max 343080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343080 Ave neighs/atom = 85.77 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.013 | 7.013 | 7.013 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 147.12154 147.12154 -14.63043 -14.63043 312.92015 312.92015 203740.82 203740.82 1406.4068 1406.4068 4000 151.30056 151.30056 -11.985261 -11.985261 315.88749 315.88749 255243.06 255243.06 1015.2448 1015.2448 Loop time of 5.55262 on 1 procs for 1000 steps with 4000 atoms Performance: 15.560 ns/day, 1.542 hours/ns, 180.095 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1355 | 5.1355 | 5.1355 | 0.0 | 92.49 Neigh | 0.22258 | 0.22258 | 0.22258 | 0.0 | 4.01 Comm | 0.036343 | 0.036343 | 0.036343 | 0.0 | 0.65 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14237 | 0.14237 | 0.14237 | 0.0 | 2.56 Other | | 0.0158 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5323 ave 5323 max 5323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274526 ave 274526 max 274526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274526 Ave neighs/atom = 68.6315 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.017 | 7.017 | 7.017 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 151.30056 151.30056 -11.985261 -11.985261 315.88749 315.88749 255243.06 255243.06 1015.2448 1015.2448 5000 152.69839 152.69839 -9.5798156 -9.5798156 313.93818 313.93818 314869.52 314869.52 761.27877 761.27877 Loop time of 4.34794 on 1 procs for 1000 steps with 4000 atoms Performance: 19.871 ns/day, 1.208 hours/ns, 229.994 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9789 | 3.9789 | 3.9789 | 0.0 | 91.51 Neigh | 0.18576 | 0.18576 | 0.18576 | 0.0 | 4.27 Comm | 0.032014 | 0.032014 | 0.032014 | 0.0 | 0.74 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.13698 | 0.13698 | 0.13698 | 0.0 | 3.15 Other | | 0.01423 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4779 ave 4779 max 4779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 221584 ave 221584 max 221584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221584 Ave neighs/atom = 55.396 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.419457754358, Press = 773.335754175944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.021 | 7.021 | 7.021 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 152.69839 152.69839 -9.5798156 -9.5798156 313.93818 313.93818 314869.52 314869.52 761.27877 761.27877 6000 153.41933 153.41933 -8.4820412 -8.4820412 313.20918 313.20918 384027.06 384027.06 569.39617 569.39617 Loop time of 3.62962 on 1 procs for 1000 steps with 4000 atoms Performance: 23.804 ns/day, 1.008 hours/ns, 275.511 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2813 | 3.2813 | 3.2813 | 0.0 | 90.40 Neigh | 0.16472 | 0.16472 | 0.16472 | 0.0 | 4.54 Comm | 0.029535 | 0.029535 | 0.029535 | 0.0 | 0.81 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14021 | 0.14021 | 0.14021 | 0.0 | 3.86 Other | | 0.01385 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4419 ave 4419 max 4419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180696 ave 180696 max 180696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180696 Ave neighs/atom = 45.174 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.345375116052, Press = 664.268136103348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.025 | 7.025 | 7.025 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 153.41933 153.41933 -8.4820412 -8.4820412 313.20918 313.20918 384027.06 384027.06 569.39617 569.39617 7000 154.93297 154.93297 -7.2582335 -7.2582335 313.76988 313.76988 464636.18 464636.18 445.59006 445.59006 Loop time of 3.14643 on 1 procs for 1000 steps with 4000 atoms Performance: 27.460 ns/day, 0.874 hours/ns, 317.820 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7991 | 2.7991 | 2.7991 | 0.0 | 88.96 Neigh | 0.16294 | 0.16294 | 0.16294 | 0.0 | 5.18 Comm | 0.028158 | 0.028158 | 0.028158 | 0.0 | 0.89 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14229 | 0.14229 | 0.14229 | 0.0 | 4.52 Other | | 0.01392 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4057 ave 4057 max 4057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 149534 ave 149534 max 149534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149534 Ave neighs/atom = 37.3835 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.13729048995, Press = 589.730483919663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.03 | 7.03 | 7.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 154.93297 154.93297 -7.2582335 -7.2582335 313.76988 313.76988 464636.18 464636.18 445.59006 445.59006 8000 155.52489 155.52489 -5.6094516 -5.6094516 311.72531 311.72531 558946.32 558946.32 362.22879 362.22879 Loop time of 2.63833 on 1 procs for 1000 steps with 4000 atoms Performance: 32.748 ns/day, 0.733 hours/ns, 379.028 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3256 | 2.3256 | 2.3256 | 0.0 | 88.15 Neigh | 0.13319 | 0.13319 | 0.13319 | 0.0 | 5.05 Comm | 0.025605 | 0.025605 | 0.025605 | 0.0 | 0.97 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.14052 | 0.14052 | 0.14052 | 0.0 | 5.33 Other | | 0.01338 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3732 ave 3732 max 3732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 124706 ave 124706 max 124706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124706 Ave neighs/atom = 31.1765 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.189588448943, Press = 529.834441280779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.035 | 7.035 | 7.035 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 155.52489 155.52489 -5.6094516 -5.6094516 311.72531 311.72531 558946.32 558946.32 362.22879 362.22879 9000 158.12622 158.12622 -5.2245426 -5.2245426 316.01314 316.01314 669478.5 669478.5 291.81273 291.81273 Loop time of 2.19425 on 1 procs for 1000 steps with 4000 atoms Performance: 39.376 ns/day, 0.610 hours/ns, 455.737 timesteps/s 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9032 | 1.9032 | 1.9032 | 0.0 | 86.73 Neigh | 0.11728 | 0.11728 | 0.11728 | 0.0 | 5.34 Comm | 0.023783 | 0.023783 | 0.023783 | 0.0 | 1.08 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.13741 | 0.13741 | 0.13741 | 0.0 | 6.26 Other | | 0.01258 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3531 ave 3531 max 3531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 103960 ave 103960 max 103960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 103960 Ave neighs/atom = 25.99 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.298280260439, Press = 480.131181287996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.041 | 7.041 | 7.041 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 158.12622 158.12622 -5.2245426 -5.2245426 316.01314 316.01314 669478.5 669478.5 291.81273 291.81273 10000 160.95798 160.95798 -3.5578851 -3.5578851 318.26709 318.26709 798928.03 798928.03 253.08396 253.08396 Loop time of 1.86884 on 1 procs for 1000 steps with 4000 atoms Performance: 46.232 ns/day, 0.519 hours/ns, 535.092 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5974 | 1.5974 | 1.5974 | 0.0 | 85.47 Neigh | 0.1025 | 0.1025 | 0.1025 | 0.0 | 5.48 Comm | 0.022063 | 0.022063 | 0.022063 | 0.0 | 1.18 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13459 | 0.13459 | 0.13459 | 0.0 | 7.20 Other | | 0.01228 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3314 ave 3314 max 3314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 87348 ave 87348 max 87348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87348 Ave neighs/atom = 21.837 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.15006712652, Press = 438.064027869973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.047 | 7.047 | 7.047 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 160.95798 160.95798 -3.5578851 -3.5578851 318.26709 318.26709 798928.03 798928.03 253.08396 253.08396 11000 157.39688 157.39688 -3.7393073 -3.7393073 311.72888 311.72888 951331.41 951331.41 196.68505 196.68505 Loop time of 1.64613 on 1 procs for 1000 steps with 4000 atoms Performance: 52.487 ns/day, 0.457 hours/ns, 607.487 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3768 | 1.3768 | 1.3768 | 0.0 | 83.64 Neigh | 0.099709 | 0.099709 | 0.099709 | 0.0 | 6.06 Comm | 0.021638 | 0.021638 | 0.021638 | 0.0 | 1.31 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.13589 | 0.13589 | 0.13589 | 0.0 | 8.26 Other | | 0.01202 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3151 ave 3151 max 3151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 73588 ave 73588 max 73588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 73588 Ave neighs/atom = 18.397 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.019494234632, Press = 402.177711063914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.054 | 7.054 | 7.054 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 157.39688 157.39688 -3.7393073 -3.7393073 311.72888 311.72888 951331.41 951331.41 196.68505 196.68505 12000 157.73295 157.73295 -3.0968532 -3.0968532 311.13615 311.13615 1128853.8 1128853.8 163.67169 163.67169 Loop time of 1.40125 on 1 procs for 1000 steps with 4000 atoms Performance: 61.659 ns/day, 0.389 hours/ns, 713.651 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1433 | 1.1433 | 1.1433 | 0.0 | 81.59 Neigh | 0.095426 | 0.095426 | 0.095426 | 0.0 | 6.81 Comm | 0.020147 | 0.020147 | 0.020147 | 0.0 | 1.44 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.13108 | 0.13108 | 0.13108 | 0.0 | 9.35 Other | | 0.01126 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2914 ave 2914 max 2914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62368 ave 62368 max 62368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62368 Ave neighs/atom = 15.592 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.799115698973, Press = 370.835396768266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.062 | 7.062 | 7.062 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 157.73295 157.73295 -3.0968532 -3.0968532 311.13615 311.13615 1128853.8 1128853.8 163.67169 163.67169 13000 158.23417 158.23417 -2.3039607 -2.3039607 310.5719 310.5719 1337581.8 1337581.8 137.91099 137.91099 Loop time of 1.26044 on 1 procs for 1000 steps with 4000 atoms Performance: 68.547 ns/day, 0.350 hours/ns, 793.371 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0026 | 1.0026 | 1.0026 | 0.0 | 79.54 Neigh | 0.094619 | 0.094619 | 0.094619 | 0.0 | 7.51 Comm | 0.019612 | 0.019612 | 0.019612 | 0.0 | 1.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1323 | 0.1323 | 0.1323 | 0.0 | 10.50 Other | | 0.0113 | | | 0.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2780 ave 2780 max 2780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52200 ave 52200 max 52200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52200 Ave neighs/atom = 13.05 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.612548611324, Press = 343.572105669461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.07 | 7.07 | 7.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 158.23417 158.23417 -2.3039607 -2.3039607 310.5719 310.5719 1337581.8 1337581.8 137.91099 137.91099 14000 158.64369 158.64369 -2.474404 -2.474404 311.69388 311.69388 1582040.5 1582040.5 113.01862 113.01862 Loop time of 1.24517 on 1 procs for 1000 steps with 4000 atoms Performance: 69.388 ns/day, 0.346 hours/ns, 803.104 timesteps/s 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97517 | 0.97517 | 0.97517 | 0.0 | 78.32 Neigh | 0.094898 | 0.094898 | 0.094898 | 0.0 | 7.62 Comm | 0.019985 | 0.019985 | 0.019985 | 0.0 | 1.61 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14259 | 0.14259 | 0.14259 | 0.0 | 11.45 Other | | 0.0125 | | | 1.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2547 ave 2547 max 2547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44342 ave 44342 max 44342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44342 Ave neighs/atom = 11.0855 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.472078478594, Press = 319.569758591256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.078 | 7.078 | 7.078 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 158.64369 158.64369 -2.474404 -2.474404 311.69388 311.69388 1582040.5 1582040.5 113.01862 113.01862 15000 158.62895 158.62895 -1.8811977 -1.8811977 310.51776 310.51776 1867946.6 1867946.6 95.602178 95.602178 Loop time of 1.11978 on 1 procs for 1000 steps with 4000 atoms Performance: 77.158 ns/day, 0.311 hours/ns, 893.033 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86789 | 0.86789 | 0.86789 | 0.0 | 77.51 Neigh | 0.075333 | 0.075333 | 0.075333 | 0.0 | 6.73 Comm | 0.018707 | 0.018707 | 0.018707 | 0.0 | 1.67 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14522 | 0.14522 | 0.14522 | 0.0 | 12.97 Other | | 0.01261 | | | 1.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2322 ave 2322 max 2322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37274 ave 37274 max 37274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37274 Ave neighs/atom = 9.3185 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.374111891855, Press = 298.285021046423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.098 | 7.098 | 7.098 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 158.62895 158.62895 -1.8811977 -1.8811977 310.51776 310.51776 1867946.6 1867946.6 95.602178 95.602178 16000 159.86804 159.86804 -1.3664736 -1.3664736 311.91909 311.91909 2205334.9 2205334.9 81.825411 81.825411 Loop time of 0.973001 on 1 procs for 1000 steps with 4000 atoms Performance: 88.797 ns/day, 0.270 hours/ns, 1027.748 timesteps/s 100.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73398 | 0.73398 | 0.73398 | 0.0 | 75.43 Neigh | 0.068065 | 0.068065 | 0.068065 | 0.0 | 7.00 Comm | 0.017197 | 0.017197 | 0.017197 | 0.0 | 1.77 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.1418 | 0.1418 | 0.1418 | 0.0 | 14.57 Other | | 0.01194 | | | 1.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2146 ave 2146 max 2146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31838 ave 31838 max 31838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31838 Ave neighs/atom = 7.9595 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.4886629781, Press = 279.424420204831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.108 | 7.108 | 7.108 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 159.86804 159.86804 -1.3664736 -1.3664736 311.91909 311.91909 2205334.9 2205334.9 81.825411 81.825411 17000 160.04146 160.04146 -1.3225038 -1.3225038 312.16953 312.16953 2599510.6 2599510.6 68.48462 68.48462 Loop time of 0.880416 on 1 procs for 1000 steps with 4000 atoms Performance: 98.135 ns/day, 0.245 hours/ns, 1135.827 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64844 | 0.64844 | 0.64844 | 0.0 | 73.65 Neigh | 0.063205 | 0.063205 | 0.063205 | 0.0 | 7.18 Comm | 0.016281 | 0.016281 | 0.016281 | 0.0 | 1.85 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14065 | 0.14065 | 0.14065 | 0.0 | 15.98 Other | | 0.01181 | | | 1.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2006 ave 2006 max 2006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26786 ave 26786 max 26786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26786 Ave neighs/atom = 6.6965 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.457280661527, Press = 262.487628673332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.132 | 7.132 | 7.132 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 160.04146 160.04146 -1.3225038 -1.3225038 312.16953 312.16953 2599510.6 2599510.6 68.48462 68.48462 18000 161.8351 161.8351 -1.156414 -1.156414 315.31814 315.31814 3061416 3061416 58.164324 58.164324 Loop time of 0.77289 on 1 procs for 1000 steps with 4000 atoms Performance: 111.788 ns/day, 0.215 hours/ns, 1293.845 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55429 | 0.55429 | 0.55429 | 0.0 | 71.72 Neigh | 0.055447 | 0.055447 | 0.055447 | 0.0 | 7.17 Comm | 0.01495 | 0.01495 | 0.01495 | 0.0 | 1.93 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13693 | 0.13693 | 0.13693 | 0.0 | 17.72 Other | | 0.01124 | | | 1.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1864 ave 1864 max 1864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22928 ave 22928 max 22928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22928 Ave neighs/atom = 5.732 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.510940330038, Press = 247.25387336059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.145 | 7.145 | 7.145 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 161.8351 161.8351 -1.156414 -1.156414 315.31814 315.31814 3061416 3061416 58.164324 58.164324 19000 159.72935 159.72935 -1.1441571 -1.1441571 311.2207 311.2207 3602622.6 3602622.6 48.535559 48.535559 Loop time of 0.731921 on 1 procs for 1000 steps with 4000 atoms Performance: 118.046 ns/day, 0.203 hours/ns, 1366.268 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51641 | 0.51641 | 0.51641 | 0.0 | 70.56 Neigh | 0.05017 | 0.05017 | 0.05017 | 0.0 | 6.85 Comm | 0.014409 | 0.014409 | 0.014409 | 0.0 | 1.97 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13954 | 0.13954 | 0.13954 | 0.0 | 19.06 Other | | 0.01136 | | | 1.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1763 ave 1763 max 1763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19706 ave 19706 max 19706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19706 Ave neighs/atom = 4.9265 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.495387282653, Press = 233.491152258389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.173 | 7.173 | 7.173 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 159.72935 159.72935 -1.1441571 -1.1441571 311.2207 311.2207 3602622.6 3602622.6 48.535559 48.535559 20000 159.88557 159.88557 -0.92776507 -0.92776507 311.1043 311.1043 4233871.9 4233871.9 41.317957 41.317957 Loop time of 0.626474 on 1 procs for 1000 steps with 4000 atoms Performance: 137.915 ns/day, 0.174 hours/ns, 1596.236 timesteps/s 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42582 | 0.42582 | 0.42582 | 0.0 | 67.97 Neigh | 0.044775 | 0.044775 | 0.044775 | 0.0 | 7.15 Comm | 0.013189 | 0.013189 | 0.013189 | 0.0 | 2.11 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.13225 | 0.13225 | 0.13225 | 0.0 | 21.11 Other | | 0.01041 | | | 1.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1691 ave 1691 max 1691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16622 ave 16622 max 16622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16622 Ave neighs/atom = 4.1555 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.392447237972, Press = 221.002577132097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.188 | 7.188 | 7.188 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 159.88557 159.88557 -0.92776507 -0.92776507 311.1043 311.1043 4233871.9 4233871.9 41.317957 41.317957 21000 161.08526 161.08526 -0.46235429 -0.46235429 312.52481 312.52481 4975793.3 4975793.3 35.717936 35.717936 Loop time of 0.686648 on 1 procs for 1000 steps with 4000 atoms Performance: 125.829 ns/day, 0.191 hours/ns, 1456.350 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46191 | 0.46191 | 0.46191 | 0.0 | 67.27 Neigh | 0.049474 | 0.049474 | 0.049474 | 0.0 | 7.21 Comm | 0.014636 | 0.014636 | 0.014636 | 0.0 | 2.13 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14845 | 0.14845 | 0.14845 | 0.0 | 21.62 Other | | 0.01215 | | | 1.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1597 ave 1597 max 1597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14162 Ave neighs/atom = 3.5405 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.405878548515, Press = 209.653299270611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.221 | 7.221 | 7.221 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 161.08526 161.08526 -0.46235429 -0.46235429 312.52481 312.52481 4975793.3 4975793.3 35.717936 35.717936 22000 160.62075 160.62075 -0.59159669 -0.59159669 311.87621 311.87621 5844819.7 5844819.7 29.902591 29.902591 Loop time of 0.592036 on 1 procs for 1000 steps with 4000 atoms Performance: 145.937 ns/day, 0.164 hours/ns, 1689.086 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38327 | 0.38327 | 0.38327 | 0.0 | 64.74 Neigh | 0.044131 | 0.044131 | 0.044131 | 0.0 | 7.45 Comm | 0.01317 | 0.01317 | 0.01317 | 0.0 | 2.22 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.14027 | 0.14027 | 0.14027 | 0.0 | 23.69 Other | | 0.01116 | | | 1.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1514 ave 1514 max 1514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11606 ave 11606 max 11606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11606 Ave neighs/atom = 2.9015 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.45694664351, Press = 199.294842351287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.258 | 7.258 | 7.258 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 160.62075 160.62075 -0.59159669 -0.59159669 311.87621 311.87621 5844819.7 5844819.7 29.902591 29.902591 23000 161.84333 161.84333 -0.34330867 -0.34330867 313.76104 313.76104 6859364.8 6859364.8 25.657186 25.657186 Loop time of 0.538448 on 1 procs for 1000 steps with 4000 atoms Performance: 160.461 ns/day, 0.150 hours/ns, 1857.190 timesteps/s 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3384 | 0.3384 | 0.3384 | 0.0 | 62.85 Neigh | 0.03984 | 0.03984 | 0.03984 | 0.0 | 7.40 Comm | 0.012358 | 0.012358 | 0.012358 | 0.0 | 2.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13699 | 0.13699 | 0.13699 | 0.0 | 25.44 Other | | 0.01084 | | | 2.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1452 ave 1452 max 1452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10126 ave 10126 max 10126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10126 Ave neighs/atom = 2.5315 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.403759108002, Press = 189.804867404174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.298 | 7.298 | 7.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 161.84333 161.84333 -0.34330867 -0.34330867 313.76104 313.76104 6859364.8 6859364.8 25.657186 25.657186 24000 163.32233 163.32233 -0.23183575 -0.23183575 316.40662 316.40662 8047851.5 8047851.5 22.056151 22.056151 Loop time of 0.47113 on 1 procs for 1000 steps with 4000 atoms Performance: 183.389 ns/day, 0.131 hours/ns, 2122.557 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28527 | 0.28527 | 0.28527 | 0.0 | 60.55 Neigh | 0.036994 | 0.036994 | 0.036994 | 0.0 | 7.85 Comm | 0.011103 | 0.011103 | 0.011103 | 0.0 | 2.36 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.12809 | 0.12809 | 0.12809 | 0.0 | 27.19 Other | | 0.00965 | | | 2.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1370 ave 1370 max 1370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8402 ave 8402 max 8402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8402 Ave neighs/atom = 2.1005 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.409587973578, Press = 181.097490139675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.342 | 7.342 | 7.342 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 163.32233 163.32233 -0.23183575 -0.23183575 316.40662 316.40662 8047851.5 8047851.5 22.056151 22.056151 25000 156.47196 156.47196 -0.45701501 -0.45701501 303.58973 303.58973 9439056.4 9439056.4 17.843016 17.843016 Loop time of 0.532457 on 1 procs for 1000 steps with 4000 atoms Performance: 162.267 ns/day, 0.148 hours/ns, 1878.086 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32014 | 0.32014 | 0.32014 | 0.0 | 60.12 Neigh | 0.042377 | 0.042377 | 0.042377 | 0.0 | 7.96 Comm | 0.012295 | 0.012295 | 0.012295 | 0.0 | 2.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.01 Modify | 0.14581 | 0.14581 | 0.14581 | 0.0 | 27.39 Other | | 0.0118 | | | 2.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1288 ave 1288 max 1288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7236 Ave neighs/atom = 1.809 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.432885406625, Press = 173.08208883212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.391 | 7.391 | 7.391 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 156.47196 156.47196 -0.45701501 -0.45701501 303.58973 303.58973 9439056.4 9439056.4 17.843016 17.843016 26000 158.84649 158.84649 -0.39825132 -0.39825132 308.06975 308.06975 11061808 11061808 15.436879 15.436879 Loop time of 0.513375 on 1 procs for 1000 steps with 4000 atoms Performance: 168.298 ns/day, 0.143 hours/ns, 1947.894 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30247 | 0.30247 | 0.30247 | 0.0 | 58.92 Neigh | 0.041443 | 0.041443 | 0.041443 | 0.0 | 8.07 Comm | 0.011917 | 0.011917 | 0.011917 | 0.0 | 2.32 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14587 | 0.14587 | 0.14587 | 0.0 | 28.41 Other | | 0.01165 | | | 2.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1223 ave 1223 max 1223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6238 ave 6238 max 6238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6238 Ave neighs/atom = 1.5595 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.390426057496, Press = 165.684477323716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.443 | 7.443 | 7.443 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 158.84649 158.84649 -0.39825132 -0.39825132 308.06975 308.06975 11061808 11061808 15.436879 15.436879 27000 162.85665 162.85665 -0.33477138 -0.33477138 315.70486 315.70486 12967896 12967896 13.474619 13.474619 Loop time of 0.420359 on 1 procs for 1000 steps with 4000 atoms Performance: 205.539 ns/day, 0.117 hours/ns, 2378.920 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23733 | 0.23733 | 0.23733 | 0.0 | 56.46 Neigh | 0.034602 | 0.034602 | 0.034602 | 0.0 | 8.23 Comm | 0.0098596 | 0.0098596 | 0.0098596 | 0.0 | 2.35 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.01 Modify | 0.12909 | 0.12909 | 0.12909 | 0.0 | 30.71 Other | | 0.009463 | | | 2.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1120 ave 1120 max 1120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5404 ave 5404 max 5404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5404 Ave neighs/atom = 1.351 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.445207116323, Press = 158.847698743875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.531 | 7.531 | 7.531 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 162.85665 162.85665 -0.33477138 -0.33477138 315.70486 315.70486 12967896 12967896 13.474619 13.474619 28000 162.49108 162.49108 -0.22044543 -0.22044543 314.77648 314.77648 15192067 15192067 11.50098 11.50098 Loop time of 0.447773 on 1 procs for 1000 steps with 4000 atoms Performance: 192.955 ns/day, 0.124 hours/ns, 2233.275 timesteps/s 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24854 | 0.24854 | 0.24854 | 0.0 | 55.51 Neigh | 0.039876 | 0.039876 | 0.039876 | 0.0 | 8.91 Comm | 0.010354 | 0.010354 | 0.010354 | 0.0 | 2.31 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.13854 | 0.13854 | 0.13854 | 0.0 | 30.94 Other | | 0.01043 | | | 2.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1053 ave 1053 max 1053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4564 ave 4564 max 4564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4564 Ave neighs/atom = 1.141 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.473398579286, Press = 152.50746069158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.595 | 7.595 | 7.595 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 162.49108 162.49108 -0.22044543 -0.22044543 314.77648 314.77648 15192067 15192067 11.50098 11.50098 29000 165.51467 165.51467 -0.19720002 -0.19720002 320.58085 320.58085 17793272 17793272 9.9840162 9.9840162 Loop time of 0.423437 on 1 procs for 1000 steps with 4000 atoms Performance: 204.044 ns/day, 0.118 hours/ns, 2361.626 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2302 | 0.2302 | 0.2302 | 0.0 | 54.36 Neigh | 0.03712 | 0.03712 | 0.03712 | 0.0 | 8.77 Comm | 0.0094364 | 0.0094364 | 0.0094364 | 0.0 | 2.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.13652 | 0.13652 | 0.13652 | 0.0 | 32.24 Other | | 0.01013 | | | 2.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 953 ave 953 max 953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3918 ave 3918 max 3918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3918 Ave neighs/atom = 0.9795 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.52029046621, Press = 146.618355204195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.701 | 7.701 | 7.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 165.51467 165.51467 -0.19720002 -0.19720002 320.58085 320.58085 17793272 17793272 9.9840162 9.9840162 30000 159.47629 159.47629 -0.18400181 -0.18400181 308.87366 308.87366 20836189 20836189 8.1930977 8.1930977 Loop time of 0.470596 on 1 procs for 1000 steps with 4000 atoms Performance: 183.597 ns/day, 0.131 hours/ns, 2124.965 timesteps/s 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25257 | 0.25257 | 0.25257 | 0.0 | 53.67 Neigh | 0.044443 | 0.044443 | 0.044443 | 0.0 | 9.44 Comm | 0.010325 | 0.010325 | 0.010325 | 0.0 | 2.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.15164 | 0.15164 | 0.15164 | 0.0 | 32.22 Other | | 0.01158 | | | 2.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3288 ave 3288 max 3288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3288 Ave neighs/atom = 0.822 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.559072295314, Press = 141.136706834093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.819 | 7.819 | 7.819 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 159.47629 159.47629 -0.18400181 -0.18400181 308.87366 308.87366 20836189 20836189 8.1930977 8.1930977 31000 157.35251 157.35251 -0.17839254 -0.17839254 304.75422 304.75422 24374777 24374777 6.9235751 6.9235751 Loop time of 0.352236 on 1 procs for 1000 steps with 4000 atoms Performance: 245.290 ns/day, 0.098 hours/ns, 2839.005 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17679 | 0.17679 | 0.17679 | 0.0 | 50.19 Neigh | 0.035691 | 0.035691 | 0.035691 | 0.0 | 10.13 Comm | 0.0079834 | 0.0079834 | 0.0079834 | 0.0 | 2.27 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.12324 | 0.12324 | 0.12324 | 0.0 | 34.99 Other | | 0.008498 | | | 2.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 859 ave 859 max 859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2818 ave 2818 max 2818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2818 Ave neighs/atom = 0.7045 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.54085491281, Press = 136.022966315184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.949 | 7.949 | 7.949 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 157.35251 157.35251 -0.17839254 -0.17839254 304.75422 304.75422 24374777 24374777 6.9235751 6.9235751 32000 162.02581 162.02581 -0.15146351 -0.15146351 313.74294 313.74294 28514020 28514020 6.0872606 6.0872606 Loop time of 0.379235 on 1 procs for 1000 steps with 4000 atoms Performance: 227.827 ns/day, 0.105 hours/ns, 2636.887 timesteps/s 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.187 | 0.187 | 0.187 | 0.0 | 49.31 Neigh | 0.041276 | 0.041276 | 0.041276 | 0.0 | 10.88 Comm | 0.0084229 | 0.0084229 | 0.0084229 | 0.0 | 2.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.01 Modify | 0.13308 | 0.13308 | 0.13308 | 0.0 | 35.09 Other | | 0.009425 | | | 2.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 836 ave 836 max 836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2394 ave 2394 max 2394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2394 Ave neighs/atom = 0.5985 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.558364151415, Press = 131.246302366248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.091 | 8.091 | 8.091 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 162.02581 162.02581 -0.15146351 -0.15146351 313.74294 313.74294 28514020 28514020 6.0872606 6.0872606 33000 163.38914 163.38914 -0.13653024 -0.13653024 316.3515 316.3515 33350674 33350674 5.2436583 5.2436583 Loop time of 0.334202 on 1 procs for 1000 steps with 4000 atoms Performance: 258.526 ns/day, 0.093 hours/ns, 2992.202 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15828 | 0.15828 | 0.15828 | 0.0 | 47.36 Neigh | 0.038528 | 0.038528 | 0.038528 | 0.0 | 11.53 Comm | 0.0073807 | 0.0073807 | 0.0073807 | 0.0 | 2.21 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.01 Modify | 0.12182 | 0.12182 | 0.12182 | 0.0 | 36.45 Other | | 0.008172 | | | 2.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 804 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2026 ave 2026 max 2026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2026 Ave neighs/atom = 0.5065 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.577184415918, Press = 126.775700373401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.248 | 8.248 | 8.248 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 163.38914 163.38914 -0.13653024 -0.13653024 316.3515 316.3515 33350674 33350674 5.2436583 5.2436583 34000 162.21485 162.21485 -0.061504681 -0.061504681 313.93462 313.93462 39006569 39006569 4.4561604 4.4561604 Loop time of 0.344054 on 1 procs for 1000 steps with 4000 atoms Performance: 251.123 ns/day, 0.096 hours/ns, 2906.521 timesteps/s 101.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15922 | 0.15922 | 0.15922 | 0.0 | 46.28 Neigh | 0.042135 | 0.042135 | 0.042135 | 0.0 | 12.25 Comm | 0.007453 | 0.007453 | 0.007453 | 0.0 | 2.17 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.1265 | 0.1265 | 0.1265 | 0.0 | 36.77 Other | | 0.008717 | | | 2.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 740 ave 740 max 740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1696 ave 1696 max 1696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1696 Ave neighs/atom = 0.424 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.594184754306, Press = 122.584563597585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.419 | 8.419 | 8.419 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 162.21485 162.21485 -0.061504681 -0.061504681 313.93462 313.93462 39006569 39006569 4.4561604 4.4561604 35000 160.55505 160.55505 -0.083146289 -0.083146289 310.76548 310.76548 45595090 45595090 3.7670486 3.7670486 Loop time of 0.415885 on 1 procs for 1000 steps with 4000 atoms Performance: 207.750 ns/day, 0.116 hours/ns, 2404.511 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19147 | 0.19147 | 0.19147 | 0.0 | 46.04 Neigh | 0.056225 | 0.056225 | 0.056225 | 0.0 | 13.52 Comm | 0.008898 | 0.008898 | 0.008898 | 0.0 | 2.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.14868 | 0.14868 | 0.14868 | 0.0 | 35.75 Other | | 0.01057 | | | 2.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 701 ave 701 max 701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1458 ave 1458 max 1458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1458 Ave neighs/atom = 0.3645 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.594994107249, Press = 118.64831687302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.669 | 8.669 | 8.669 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 160.55505 160.55505 -0.083146289 -0.083146289 310.76548 310.76548 45595090 45595090 3.7670486 3.7670486 36000 162.22868 162.22868 -0.048627578 -0.048627578 313.93645 313.93645 53279325 53279325 3.2626889 3.2626889 Loop time of 0.347961 on 1 procs for 1000 steps with 4000 atoms Performance: 248.304 ns/day, 0.097 hours/ns, 2873.886 timesteps/s 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15394 | 0.15394 | 0.15394 | 0.0 | 44.24 Neigh | 0.048741 | 0.048741 | 0.048741 | 0.0 | 14.01 Comm | 0.007262 | 0.007262 | 0.007262 | 0.0 | 2.09 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.01 Modify | 0.12937 | 0.12937 | 0.12937 | 0.0 | 37.18 Other | | 0.008623 | | | 2.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 664 ave 664 max 664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1324 ave 1324 max 1324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1324 Ave neighs/atom = 0.331 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.602956411091, Press = 114.946148921685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.948 | 8.948 | 8.948 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 162.22868 162.22868 -0.048627578 -0.048627578 313.93645 313.93645 53279325 53279325 3.2626889 3.2626889 37000 162.39182 162.39182 -0.067791167 -0.067791167 314.28913 314.28913 62244377 62244377 2.7890238 2.7890238 Loop time of 0.394807 on 1 procs for 1000 steps with 4000 atoms Performance: 218.841 ns/day, 0.110 hours/ns, 2532.883 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17105 | 0.17105 | 0.17105 | 0.0 | 43.32 Neigh | 0.060695 | 0.060695 | 0.060695 | 0.0 | 15.37 Comm | 0.0082283 | 0.0082283 | 0.0082283 | 0.0 | 2.08 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.01 Modify | 0.14385 | 0.14385 | 0.14385 | 0.0 | 36.44 Other | | 0.01096 | | | 2.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 623 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1118 ave 1118 max 1118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1118 Ave neighs/atom = 0.2795 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.588911052971, Press = 111.458712324425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.256 | 9.256 | 9.256 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 162.39182 162.39182 -0.067791167 -0.067791167 314.28913 314.28913 62244377 62244377 2.7890238 2.7890238 38000 164.20695 164.20695 -0.036274689 -0.036274689 317.73965 317.73965 72714527 72714527 2.4142785 2.4142785 Loop time of 0.35617 on 1 procs for 1000 steps with 4000 atoms Performance: 242.581 ns/day, 0.099 hours/ns, 2807.649 timesteps/s 101.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1472 | 0.1472 | 0.1472 | 0.0 | 41.33 Neigh | 0.059859 | 0.059859 | 0.059859 | 0.0 | 16.81 Comm | 0.0072634 | 0.0072634 | 0.0072634 | 0.0 | 2.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.13287 | 0.13287 | 0.13287 | 0.0 | 37.31 Other | | 0.008944 | | | 2.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 611 ave 611 max 611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 978 ave 978 max 978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 978 Ave neighs/atom = 0.2445 Neighbor list builds = 45 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.607082178503, Press = 108.169161046619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.594 | 9.594 | 9.594 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 164.20695 164.20695 -0.036274689 -0.036274689 317.73965 317.73965 72714527 72714527 2.4142785 2.4142785 39000 157.00875 157.00875 -0.044128561 -0.044128561 303.82944 303.82944 84937096 84937096 1.9766159 1.9766159 Loop time of 0.318142 on 1 procs for 1000 steps with 4000 atoms Performance: 271.577 ns/day, 0.088 hours/ns, 3143.251 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12767 | 0.12767 | 0.12767 | 0.0 | 40.13 Neigh | 0.055147 | 0.055147 | 0.055147 | 0.0 | 17.33 Comm | 0.0063617 | 0.0063617 | 0.0063617 | 0.0 | 2.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.12133 | 0.12133 | 0.12133 | 0.0 | 38.14 Other | | 0.007616 | | | 2.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 575 ave 575 max 575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 846 ave 846 max 846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 846 Ave neighs/atom = 0.2115 Neighbor list builds = 47 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 84937096.4100469 A^3 has become larger than 79482639.2486835 A^3. Aborting calculation. Total wall time: 0:01:10