# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.619999974966049*${_u_distance} variable latticeconst_converted equal 3.619999974966049*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61999997496605 Lattice spacing in x,y,z = 3.6200000 3.6200000 3.6200000 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.200000 36.200000 36.200000) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_Wagner_2007_Cu__MO_313717476091_000 pair_coeff * * Cu #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47437.9270158353 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47437.9270158353/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47437.9270158353/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47437.9270158353/(1*1*${_u_distance}) variable V0_metal equal 47437.9270158353/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47437.9270158353*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47437.9270158353 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14029.144 -14029.144 -14160 -14160 253.15 253.15 47437.927 47437.927 2946.3911 2946.3911 1000 -13912.357 -13912.357 -14041.797 -14041.797 250.41063 250.41063 47716.31 47716.31 1966.2046 1966.2046 Loop time of 44.5531 on 1 procs for 1000 steps with 4000 atoms Performance: 1.939 ns/day, 12.376 hours/ns, 22.445 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.323 | 44.323 | 44.323 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039852 | 0.039852 | 0.039852 | 0.0 | 0.09 Output | 4.94e-05 | 4.94e-05 | 4.94e-05 | 0.0 | 0.00 Modify | 0.17055 | 0.17055 | 0.17055 | 0.0 | 0.38 Other | | 0.0194 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13912.357 -13912.357 -14041.797 -14041.797 250.41063 250.41063 47716.31 47716.31 1966.2046 1966.2046 2000 -13905.138 -13905.138 -14037.276 -14037.276 255.63099 255.63099 47783.682 47783.682 145.06378 145.06378 Loop time of 43.3486 on 1 procs for 1000 steps with 4000 atoms Performance: 1.993 ns/day, 12.041 hours/ns, 23.069 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.133 | 43.133 | 43.133 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038727 | 0.038727 | 0.038727 | 0.0 | 0.09 Output | 4.87e-05 | 4.87e-05 | 4.87e-05 | 0.0 | 0.00 Modify | 0.15791 | 0.15791 | 0.15791 | 0.0 | 0.36 Other | | 0.01912 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311760.0 ave 311760 max 311760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311760 Ave neighs/atom = 77.940000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13905.138 -13905.138 -14037.276 -14037.276 255.63099 255.63099 47783.682 47783.682 145.06378 145.06378 3000 -13911.116 -13911.116 -14038.794 -14038.794 247.00185 247.00185 47793.011 47793.011 -271.17781 -271.17781 Loop time of 43.2231 on 1 procs for 1000 steps with 4000 atoms Performance: 1.999 ns/day, 12.006 hours/ns, 23.136 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.003 | 43.003 | 43.003 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038493 | 0.038493 | 0.038493 | 0.0 | 0.09 Output | 4.93e-05 | 4.93e-05 | 4.93e-05 | 0.0 | 0.00 Modify | 0.16303 | 0.16303 | 0.16303 | 0.0 | 0.38 Other | | 0.01899 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311686.0 ave 311686 max 311686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311686 Ave neighs/atom = 77.921500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13911.116 -13911.116 -14038.794 -14038.794 247.00185 247.00185 47793.011 47793.011 -271.17781 -271.17781 4000 -13911.034 -13911.034 -14040.419 -14040.419 250.30381 250.30381 47823.227 47823.227 -1018.1935 -1018.1935 Loop time of 44.5202 on 1 procs for 1000 steps with 4000 atoms Performance: 1.941 ns/day, 12.367 hours/ns, 22.462 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.293 | 44.293 | 44.293 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039033 | 0.039033 | 0.039033 | 0.0 | 0.09 Output | 3.93e-05 | 3.93e-05 | 3.93e-05 | 0.0 | 0.00 Modify | 0.16894 | 0.16894 | 0.16894 | 0.0 | 0.38 Other | | 0.01917 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311668.0 ave 311668 max 311668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311668 Ave neighs/atom = 77.917000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13911.034 -13911.034 -14040.419 -14040.419 250.30381 250.30381 47823.227 47823.227 -1018.1935 -1018.1935 5000 -13906.74 -13906.74 -14040.002 -14040.002 257.80485 257.80485 47835.757 47835.757 -1184.4541 -1184.4541 Loop time of 46.3803 on 1 procs for 1000 steps with 4000 atoms Performance: 1.863 ns/day, 12.883 hours/ns, 21.561 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.16 | 46.16 | 46.16 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039498 | 0.039498 | 0.039498 | 0.0 | 0.09 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.16115 | 0.16115 | 0.16115 | 0.0 | 0.35 Other | | 0.01972 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311722.0 ave 311722 max 311722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311722 Ave neighs/atom = 77.930500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 256.440575978734, Press = 334.303111887985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13906.74 -13906.74 -14040.002 -14040.002 257.80485 257.80485 47835.757 47835.757 -1184.4541 -1184.4541 6000 -13911.47 -13911.47 -14042.152 -14042.152 252.81371 252.81371 47803.972 47803.972 -306.15779 -306.15779 Loop time of 47.5241 on 1 procs for 1000 steps with 4000 atoms Performance: 1.818 ns/day, 13.201 hours/ns, 21.042 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.296 | 47.296 | 47.296 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039972 | 0.039972 | 0.039972 | 0.0 | 0.08 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.16859 | 0.16859 | 0.16859 | 0.0 | 0.35 Other | | 0.01971 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311672.0 ave 311672 max 311672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311672 Ave neighs/atom = 77.918000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.086867983958, Press = 43.3545818318033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13911.47 -13911.47 -14042.152 -14042.152 252.81371 252.81371 47803.972 47803.972 -306.15779 -306.15779 7000 -13910.175 -13910.175 -14039.974 -14039.974 251.10552 251.10552 47790.489 47790.489 -68.676983 -68.676983 Loop time of 47.9428 on 1 procs for 1000 steps with 4000 atoms Performance: 1.802 ns/day, 13.317 hours/ns, 20.858 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.684 | 47.684 | 47.684 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03999 | 0.03999 | 0.03999 | 0.0 | 0.08 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.19956 | 0.19956 | 0.19956 | 0.0 | 0.42 Other | | 0.01966 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311706.0 ave 311706 max 311706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311706 Ave neighs/atom = 77.926500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.412426874696, Press = 15.1670641818723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13910.175 -13910.175 -14039.974 -14039.974 251.10552 251.10552 47790.489 47790.489 -68.676983 -68.676983 8000 -13904.763 -13904.763 -14037.581 -14037.581 256.94436 256.94436 47779.516 47779.516 374.71472 374.71472 Loop time of 48.3866 on 1 procs for 1000 steps with 4000 atoms Performance: 1.786 ns/day, 13.441 hours/ns, 20.667 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.151 | 48.151 | 48.151 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040487 | 0.040487 | 0.040487 | 0.0 | 0.08 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.17537 | 0.17537 | 0.17537 | 0.0 | 0.36 Other | | 0.01955 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311712.0 ave 311712 max 311712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311712 Ave neighs/atom = 77.928000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.527025442285, Press = 3.50670009528493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13904.763 -13904.763 -14037.581 -14037.581 256.94436 256.94436 47779.516 47779.516 374.71472 374.71472 9000 -13909.981 -13909.981 -14043.342 -14043.342 257.99633 257.99633 47769.733 47769.733 503.71791 503.71791 Loop time of 47.1403 on 1 procs for 1000 steps with 4000 atoms Performance: 1.833 ns/day, 13.095 hours/ns, 21.213 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.88 | 46.88 | 46.88 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039941 | 0.039941 | 0.039941 | 0.0 | 0.08 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.20074 | 0.20074 | 0.20074 | 0.0 | 0.43 Other | | 0.01965 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311730.0 ave 311730 max 311730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311730 Ave neighs/atom = 77.932500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.652769855325, Press = 0.240381038130419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13909.981 -13909.981 -14043.342 -14043.342 257.99633 257.99633 47769.733 47769.733 503.71791 503.71791 10000 -13913.275 -13913.275 -14041.765 -14041.765 248.5722 248.5722 47780.774 47780.774 45.40626 45.40626 Loop time of 46.5135 on 1 procs for 1000 steps with 4000 atoms Performance: 1.858 ns/day, 12.920 hours/ns, 21.499 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.287 | 46.287 | 46.287 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040041 | 0.040041 | 0.040041 | 0.0 | 0.09 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.16721 | 0.16721 | 0.16721 | 0.0 | 0.36 Other | | 0.01966 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311728.0 ave 311728 max 311728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311728 Ave neighs/atom = 77.932000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.822279786524, Press = -4.29073907670616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13913.275 -13913.275 -14041.765 -14041.765 248.5722 248.5722 47780.774 47780.774 45.40626 45.40626 11000 -13908.903 -13908.903 -14038.301 -14038.301 250.32924 250.32924 47833.02 47833.02 -1224.3822 -1224.3822 Loop time of 47.931 on 1 procs for 1000 steps with 4000 atoms Performance: 1.803 ns/day, 13.314 hours/ns, 20.863 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.703 | 47.703 | 47.703 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040009 | 0.040009 | 0.040009 | 0.0 | 0.08 Output | 7.74e-05 | 7.74e-05 | 7.74e-05 | 0.0 | 0.00 Modify | 0.16775 | 0.16775 | 0.16775 | 0.0 | 0.35 Other | | 0.0197 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311654.0 ave 311654 max 311654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311654 Ave neighs/atom = 77.913500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.543121791907, Press = -2.30829307835674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13908.903 -13908.903 -14038.301 -14038.301 250.32924 250.32924 47833.02 47833.02 -1224.3822 -1224.3822 12000 -13909.386 -13909.386 -14039.998 -14039.998 252.67812 252.67812 47831.877 47831.877 -1128.9426 -1128.9426 Loop time of 49.1921 on 1 procs for 1000 steps with 4000 atoms Performance: 1.756 ns/day, 13.664 hours/ns, 20.328 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.938 | 48.938 | 48.938 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044866 | 0.044866 | 0.044866 | 0.0 | 0.09 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.17682 | 0.17682 | 0.17682 | 0.0 | 0.36 Other | | 0.03216 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311688.0 ave 311688 max 311688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311688 Ave neighs/atom = 77.922000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.24530290278, Press = 2.8006477389304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13909.386 -13909.386 -14039.998 -14039.998 252.67812 252.67812 47831.877 47831.877 -1128.9426 -1128.9426 13000 -13913.346 -13913.346 -14042.564 -14042.564 249.9812 249.9812 47807.803 47807.803 -664.83665 -664.83665 Loop time of 47.393 on 1 procs for 1000 steps with 4000 atoms Performance: 1.823 ns/day, 13.165 hours/ns, 21.100 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.165 | 47.165 | 47.165 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040166 | 0.040166 | 0.040166 | 0.0 | 0.08 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.16804 | 0.16804 | 0.16804 | 0.0 | 0.35 Other | | 0.01975 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311724.0 ave 311724 max 311724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311724 Ave neighs/atom = 77.931000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.160303833797, Press = 3.54923796782556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13913.346 -13913.346 -14042.564 -14042.564 249.9812 249.9812 47807.803 47807.803 -664.83665 -664.83665 14000 -13910.794 -13910.794 -14040.914 -14040.914 251.72662 251.72662 47799.833 47799.833 -368.5195 -368.5195 Loop time of 48.7678 on 1 procs for 1000 steps with 4000 atoms Performance: 1.772 ns/day, 13.547 hours/ns, 20.505 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.517 | 48.517 | 48.517 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041775 | 0.041775 | 0.041775 | 0.0 | 0.09 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.18967 | 0.18967 | 0.18967 | 0.0 | 0.39 Other | | 0.01982 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311758.0 ave 311758 max 311758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311758 Ave neighs/atom = 77.939500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.245219404935, Press = 4.75684135713906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13910.794 -13910.794 -14040.914 -14040.914 251.72662 251.72662 47799.833 47799.833 -368.5195 -368.5195 15000 -13907.005 -13907.005 -14040.898 -14040.898 259.02508 259.02508 47778.267 47778.267 407.42807 407.42807 Loop time of 47.23 on 1 procs for 1000 steps with 4000 atoms Performance: 1.829 ns/day, 13.119 hours/ns, 21.173 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47 | 47 | 47 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04006 | 0.04006 | 0.04006 | 0.0 | 0.08 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.17064 | 0.17064 | 0.17064 | 0.0 | 0.36 Other | | 0.01954 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311722.0 ave 311722 max 311722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311722 Ave neighs/atom = 77.930500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.356680008314, Press = 3.28307045115022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13907.005 -13907.005 -14040.898 -14040.898 259.02508 259.02508 47778.267 47778.267 407.42807 407.42807 16000 -13907.718 -13907.718 -14040.604 -14040.604 257.0774 257.0774 47750.865 47750.865 994.5693 994.5693 Loop time of 48.2042 on 1 procs for 1000 steps with 4000 atoms Performance: 1.792 ns/day, 13.390 hours/ns, 20.745 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.974 | 47.974 | 47.974 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04027 | 0.04027 | 0.04027 | 0.0 | 0.08 Output | 4.28e-05 | 4.28e-05 | 4.28e-05 | 0.0 | 0.00 Modify | 0.16991 | 0.16991 | 0.16991 | 0.0 | 0.35 Other | | 0.01979 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311778.0 ave 311778 max 311778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311778 Ave neighs/atom = 77.944500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.396079549929, Press = 2.13363244594118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13907.718 -13907.718 -14040.604 -14040.604 257.0774 257.0774 47750.865 47750.865 994.5693 994.5693 17000 -13911.212 -13911.212 -14040.397 -14040.397 249.91634 249.91634 47733.037 47733.037 1549.4391 1549.4391 Loop time of 50.155 on 1 procs for 1000 steps with 4000 atoms Performance: 1.723 ns/day, 13.932 hours/ns, 19.938 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.882 | 49.882 | 49.882 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039812 | 0.039812 | 0.039812 | 0.0 | 0.08 Output | 4.75e-05 | 4.75e-05 | 4.75e-05 | 0.0 | 0.00 Modify | 0.18305 | 0.18305 | 0.18305 | 0.0 | 0.36 Other | | 0.04967 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311770.0 ave 311770 max 311770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311770 Ave neighs/atom = 77.942500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.486277334019, Press = 0.921674717391406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13911.212 -13911.212 -14040.397 -14040.397 249.91634 249.91634 47733.037 47733.037 1549.4391 1549.4391 18000 -13910.355 -13910.355 -14040.297 -14040.297 251.38059 251.38059 47758.337 47758.337 880.46126 880.46126 Loop time of 49.0624 on 1 procs for 1000 steps with 4000 atoms Performance: 1.761 ns/day, 13.628 hours/ns, 20.382 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.804 | 48.804 | 48.804 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042422 | 0.042422 | 0.042422 | 0.0 | 0.09 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.19517 | 0.19517 | 0.19517 | 0.0 | 0.40 Other | | 0.02064 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311770.0 ave 311770 max 311770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311770 Ave neighs/atom = 77.942500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.454337912827, Press = -1.66301270410034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13910.355 -13910.355 -14040.297 -14040.297 251.38059 251.38059 47758.337 47758.337 880.46126 880.46126 19000 -13910.252 -13910.252 -14043.031 -14043.031 256.86947 256.86947 47809.063 47809.063 -455.36023 -455.36023 Loop time of 48.4053 on 1 procs for 1000 steps with 4000 atoms Performance: 1.785 ns/day, 13.446 hours/ns, 20.659 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.176 | 48.176 | 48.176 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041003 | 0.041003 | 0.041003 | 0.0 | 0.08 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.16893 | 0.16893 | 0.16893 | 0.0 | 0.35 Other | | 0.01972 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311750.0 ave 311750 max 311750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311750 Ave neighs/atom = 77.937500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.426877773907, Press = -0.729391849040175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13910.252 -13910.252 -14043.031 -14043.031 256.86947 256.86947 47809.063 47809.063 -455.36023 -455.36023 20000 -13906.373 -13906.373 -14039.51 -14039.51 257.56245 257.56245 47804.83 47804.83 -532.18828 -532.18828 Loop time of 47.551 on 1 procs for 1000 steps with 4000 atoms Performance: 1.817 ns/day, 13.209 hours/ns, 21.030 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.318 | 47.318 | 47.318 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041442 | 0.041442 | 0.041442 | 0.0 | 0.09 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.17183 | 0.17183 | 0.17183 | 0.0 | 0.36 Other | | 0.01957 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311746.0 ave 311746 max 311746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311746 Ave neighs/atom = 77.936500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.484423519174, Press = 1.61376099977253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13906.373 -13906.373 -14039.51 -14039.51 257.56245 257.56245 47804.83 47804.83 -532.18828 -532.18828 21000 -13911.602 -13911.602 -14043.487 -14043.487 255.14176 255.14176 47815.707 47815.707 -818.66261 -818.66261 Loop time of 47.8676 on 1 procs for 1000 steps with 4000 atoms Performance: 1.805 ns/day, 13.297 hours/ns, 20.891 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.637 | 47.637 | 47.637 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040234 | 0.040234 | 0.040234 | 0.0 | 0.08 Output | 7.95e-05 | 7.95e-05 | 7.95e-05 | 0.0 | 0.00 Modify | 0.17091 | 0.17091 | 0.17091 | 0.0 | 0.36 Other | | 0.01986 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311694.0 ave 311694 max 311694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311694 Ave neighs/atom = 77.923500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.349858136074, Press = 3.08838013954742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13911.602 -13911.602 -14043.487 -14043.487 255.14176 255.14176 47815.707 47815.707 -818.66261 -818.66261 22000 -13912.605 -13912.605 -14040.733 -14040.733 247.871 247.871 47745.549 47745.549 1135.334 1135.334 Loop time of 48.4883 on 1 procs for 1000 steps with 4000 atoms Performance: 1.782 ns/day, 13.469 hours/ns, 20.624 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.258 | 48.258 | 48.258 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03993 | 0.03993 | 0.03993 | 0.0 | 0.08 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16788 | 0.16788 | 0.16788 | 0.0 | 0.35 Other | | 0.02228 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311734.0 ave 311734 max 311734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311734 Ave neighs/atom = 77.933500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.30178860608, Press = 5.07950294149268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13912.605 -13912.605 -14040.733 -14040.733 247.871 247.871 47745.549 47745.549 1135.334 1135.334 23000 -13909.693 -13909.693 -14041.868 -14041.868 255.70175 255.70175 47723.56 47723.56 1777.297 1777.297 Loop time of 48.7699 on 1 procs for 1000 steps with 4000 atoms Performance: 1.772 ns/day, 13.547 hours/ns, 20.504 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.522 | 48.522 | 48.522 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039917 | 0.039917 | 0.039917 | 0.0 | 0.08 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16834 | 0.16834 | 0.16834 | 0.0 | 0.35 Other | | 0.03964 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311742.0 ave 311742 max 311742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311742 Ave neighs/atom = 77.935500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.275185558591, Press = 2.72015647117924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13909.693 -13909.693 -14041.868 -14041.868 255.70175 255.70175 47723.56 47723.56 1777.297 1777.297 24000 -13908.751 -13908.751 -14041.412 -14041.412 256.64196 256.64196 47744.901 47744.901 1275.3732 1275.3732 Loop time of 47.9088 on 1 procs for 1000 steps with 4000 atoms Performance: 1.803 ns/day, 13.308 hours/ns, 20.873 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.675 | 47.675 | 47.675 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03985 | 0.03985 | 0.03985 | 0.0 | 0.08 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.17394 | 0.17394 | 0.17394 | 0.0 | 0.36 Other | | 0.01972 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311768.0 ave 311768 max 311768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311768 Ave neighs/atom = 77.942000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.189727766834, Press = 1.27474415124328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13908.751 -13908.751 -14041.412 -14041.412 256.64196 256.64196 47744.901 47744.901 1275.3732 1275.3732 25000 -13906.255 -13906.255 -14039.03 -14039.03 256.86322 256.86322 47768.216 47768.216 731.68874 731.68874 Loop time of 46.3727 on 1 procs for 1000 steps with 4000 atoms Performance: 1.863 ns/day, 12.881 hours/ns, 21.564 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.145 | 46.145 | 46.145 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040123 | 0.040123 | 0.040123 | 0.0 | 0.09 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.16828 | 0.16828 | 0.16828 | 0.0 | 0.36 Other | | 0.0196 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311746.0 ave 311746 max 311746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311746 Ave neighs/atom = 77.936500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.148587390007, Press = 0.574899475698016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13906.255 -13906.255 -14039.03 -14039.03 256.86322 256.86322 47768.216 47768.216 731.68874 731.68874 26000 -13910.351 -13910.351 -14042.084 -14042.084 254.84649 254.84649 47795.109 47795.109 -182.20055 -182.20055 Loop time of 45.5396 on 1 procs for 1000 steps with 4000 atoms Performance: 1.897 ns/day, 12.650 hours/ns, 21.959 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.303 | 45.303 | 45.303 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039712 | 0.039712 | 0.039712 | 0.0 | 0.09 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.17757 | 0.17757 | 0.17757 | 0.0 | 0.39 Other | | 0.01962 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311734.0 ave 311734 max 311734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311734 Ave neighs/atom = 77.933500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.231856784284, Press = -0.365601307518496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13910.351 -13910.351 -14042.084 -14042.084 254.84649 254.84649 47795.109 47795.109 -182.20055 -182.20055 27000 -13910.59 -13910.59 -14040.205 -14040.205 250.7487 250.7487 47848.756 47848.756 -1505.7216 -1505.7216 Loop time of 44.7034 on 1 procs for 1000 steps with 4000 atoms Performance: 1.933 ns/day, 12.418 hours/ns, 22.370 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.478 | 44.478 | 44.478 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039699 | 0.039699 | 0.039699 | 0.0 | 0.09 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16604 | 0.16604 | 0.16604 | 0.0 | 0.37 Other | | 0.01936 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311754.0 ave 311754 max 311754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311754 Ave neighs/atom = 77.938500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.25243691652, Press = -1.01860846359914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13910.59 -13910.59 -14040.205 -14040.205 250.7487 250.7487 47848.756 47848.756 -1505.7216 -1505.7216 28000 -13908.372 -13908.372 -14040.015 -14040.015 254.6732 254.6732 47856.714 47856.714 -1809.4963 -1809.4963 Loop time of 44.0753 on 1 procs for 1000 steps with 4000 atoms Performance: 1.960 ns/day, 12.243 hours/ns, 22.688 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.847 | 43.847 | 43.847 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039502 | 0.039502 | 0.039502 | 0.0 | 0.09 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16887 | 0.16887 | 0.16887 | 0.0 | 0.38 Other | | 0.01952 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311702.0 ave 311702 max 311702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311702 Ave neighs/atom = 77.925500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.177549593197, Press = -0.258086476583749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13908.372 -13908.372 -14040.015 -14040.015 254.6732 254.6732 47856.714 47856.714 -1809.4963 -1809.4963 29000 -13912.083 -13912.083 -14042.025 -14042.025 251.38235 251.38235 47859.234 47859.234 -1980.0017 -1980.0017 Loop time of 44.104 on 1 procs for 1000 steps with 4000 atoms Performance: 1.959 ns/day, 12.251 hours/ns, 22.674 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.873 | 43.873 | 43.873 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039333 | 0.039333 | 0.039333 | 0.0 | 0.09 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.17248 | 0.17248 | 0.17248 | 0.0 | 0.39 Other | | 0.01929 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311688.0 ave 311688 max 311688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311688 Ave neighs/atom = 77.922000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.146169767551, Press = 1.01596174129023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13912.083 -13912.083 -14042.025 -14042.025 251.38235 251.38235 47859.234 47859.234 -1980.0017 -1980.0017 30000 -13909.886 -13909.886 -14038.724 -14038.724 249.24589 249.24589 47823.837 47823.837 -981.25701 -981.25701 Loop time of 44.2673 on 1 procs for 1000 steps with 4000 atoms Performance: 1.952 ns/day, 12.296 hours/ns, 22.590 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.04 | 44.04 | 44.04 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039481 | 0.039481 | 0.039481 | 0.0 | 0.09 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.16894 | 0.16894 | 0.16894 | 0.0 | 0.38 Other | | 0.0193 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311696.0 ave 311696 max 311696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311696 Ave neighs/atom = 77.924000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.139679243965, Press = 1.49837482749408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13909.886 -13909.886 -14038.724 -14038.724 249.24589 249.24589 47823.837 47823.837 -981.25701 -981.25701 31000 -13908.633 -13908.633 -14040.542 -14040.542 255.18592 255.18592 47811.932 47811.932 -550.971 -550.971 Loop time of 44.2735 on 1 procs for 1000 steps with 4000 atoms Performance: 1.952 ns/day, 12.298 hours/ns, 22.587 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.049 | 44.049 | 44.049 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039889 | 0.039889 | 0.039889 | 0.0 | 0.09 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.16524 | 0.16524 | 0.16524 | 0.0 | 0.37 Other | | 0.01943 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311714.0 ave 311714 max 311714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311714 Ave neighs/atom = 77.928500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.093559268459, Press = 1.48487995343607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13908.633 -13908.633 -14040.542 -14040.542 255.18592 255.18592 47811.932 47811.932 -550.971 -550.971 32000 -13910.448 -13910.448 -14041.028 -14041.028 252.61517 252.61517 47794.65 47794.65 -279.64686 -279.64686 Loop time of 44.5939 on 1 procs for 1000 steps with 4000 atoms Performance: 1.937 ns/day, 12.387 hours/ns, 22.425 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.357 | 44.357 | 44.357 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03963 | 0.03963 | 0.03963 | 0.0 | 0.09 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.17715 | 0.17715 | 0.17715 | 0.0 | 0.40 Other | | 0.01971 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311738.0 ave 311738 max 311738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311738 Ave neighs/atom = 77.934500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.107297592673, Press = 1.54178614881576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13910.448 -13910.448 -14041.028 -14041.028 252.61517 252.61517 47794.65 47794.65 -279.64686 -279.64686 33000 -13910.364 -13910.364 -14040.657 -14040.657 252.05948 252.05948 47776.657 47776.657 253.90546 253.90546 Loop time of 44.0745 on 1 procs for 1000 steps with 4000 atoms Performance: 1.960 ns/day, 12.243 hours/ns, 22.689 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.85 | 43.85 | 43.85 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039561 | 0.039561 | 0.039561 | 0.0 | 0.09 Output | 4.9e-05 | 4.9e-05 | 4.9e-05 | 0.0 | 0.00 Modify | 0.16533 | 0.16533 | 0.16533 | 0.0 | 0.38 Other | | 0.01942 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311772.0 ave 311772 max 311772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311772 Ave neighs/atom = 77.943000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.176526394305, Press = 1.18773991473475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13910.364 -13910.364 -14040.657 -14040.657 252.05948 252.05948 47776.657 47776.657 253.90546 253.90546 34000 -13907.368 -13907.368 -14039.194 -14039.194 255.02655 255.02655 47748.732 47748.732 1251.5332 1251.5332 Loop time of 44.2327 on 1 procs for 1000 steps with 4000 atoms Performance: 1.953 ns/day, 12.287 hours/ns, 22.608 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44 | 44 | 44 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03942 | 0.03942 | 0.03942 | 0.0 | 0.09 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.1735 | 0.1735 | 0.1735 | 0.0 | 0.39 Other | | 0.02009 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311684.0 ave 311684 max 311684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311684 Ave neighs/atom = 77.921000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.204261395356, Press = 2.31040979938284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13907.368 -13907.368 -14039.194 -14039.194 255.02655 255.02655 47748.732 47748.732 1251.5332 1251.5332 35000 -13914.119 -13914.119 -14043.892 -14043.892 251.05581 251.05581 47712.678 47712.678 2027.4294 2027.4294 Loop time of 44.2154 on 1 procs for 1000 steps with 4000 atoms Performance: 1.954 ns/day, 12.282 hours/ns, 22.617 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.985 | 43.985 | 43.985 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045741 | 0.045741 | 0.045741 | 0.0 | 0.10 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16538 | 0.16538 | 0.16538 | 0.0 | 0.37 Other | | 0.01955 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311678.0 ave 311678 max 311678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311678 Ave neighs/atom = 77.919500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.173729096149, Press = 1.77885376056273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13914.119 -13914.119 -14043.892 -14043.892 251.05581 251.05581 47712.678 47712.678 2027.4294 2027.4294 36000 -13911.715 -13911.715 -14039.943 -14039.943 248.06527 248.06527 47734.28 47734.28 1648.9384 1648.9384 Loop time of 44.8214 on 1 procs for 1000 steps with 4000 atoms Performance: 1.928 ns/day, 12.450 hours/ns, 22.311 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.595 | 44.595 | 44.595 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039499 | 0.039499 | 0.039499 | 0.0 | 0.09 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.16793 | 0.16793 | 0.16793 | 0.0 | 0.37 Other | | 0.01938 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311784.0 ave 311784 max 311784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311784 Ave neighs/atom = 77.946000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.153155680304, Press = 1.08011149572498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13911.715 -13911.715 -14039.943 -14039.943 248.06527 248.06527 47734.28 47734.28 1648.9384 1648.9384 37000 -13907.805 -13907.805 -14040.301 -14040.301 256.3233 256.3233 47763.182 47763.182 738.62199 738.62199 Loop time of 44.3561 on 1 procs for 1000 steps with 4000 atoms Performance: 1.948 ns/day, 12.321 hours/ns, 22.545 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.119 | 44.119 | 44.119 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052133 | 0.052133 | 0.052133 | 0.0 | 0.12 Output | 5.34e-05 | 5.34e-05 | 5.34e-05 | 0.0 | 0.00 Modify | 0.16549 | 0.16549 | 0.16549 | 0.0 | 0.37 Other | | 0.01938 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311756.0 ave 311756 max 311756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311756 Ave neighs/atom = 77.939000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.200347612082, Press = 0.781186504964189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13907.805 -13907.805 -14040.301 -14040.301 256.3233 256.3233 47763.182 47763.182 738.62199 738.62199 38000 -13907.241 -13907.241 -14039.812 -14039.812 256.4679 256.4679 47774.254 47774.254 378.91595 378.91595 Loop time of 44.7086 on 1 procs for 1000 steps with 4000 atoms Performance: 1.933 ns/day, 12.419 hours/ns, 22.367 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.483 | 44.483 | 44.483 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039834 | 0.039834 | 0.039834 | 0.0 | 0.09 Output | 2.64e-05 | 2.64e-05 | 2.64e-05 | 0.0 | 0.00 Modify | 0.16578 | 0.16578 | 0.16578 | 0.0 | 0.37 Other | | 0.01953 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311748.0 ave 311748 max 311748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311748 Ave neighs/atom = 77.937000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.210905273459, Press = 0.733857749506303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13907.241 -13907.241 -14039.812 -14039.812 256.4679 256.4679 47774.254 47774.254 378.91595 378.91595 39000 -13910.981 -13910.981 -14040.472 -14040.472 250.50963 250.50963 47740.595 47740.595 1134.9316 1134.9316 Loop time of 44.7331 on 1 procs for 1000 steps with 4000 atoms Performance: 1.931 ns/day, 12.426 hours/ns, 22.355 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.503 | 44.503 | 44.503 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039582 | 0.039582 | 0.039582 | 0.0 | 0.09 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.17131 | 0.17131 | 0.17131 | 0.0 | 0.38 Other | | 0.01972 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311750.0 ave 311750 max 311750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311750 Ave neighs/atom = 77.937500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.168168341916, Press = 1.71868539127114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13910.981 -13910.981 -14040.472 -14040.472 250.50963 250.50963 47740.595 47740.595 1134.9316 1134.9316 40000 -13913.289 -13913.289 -14042.839 -14042.839 250.62376 250.62376 47704.737 47704.737 2175.2856 2175.2856 Loop time of 45.1706 on 1 procs for 1000 steps with 4000 atoms Performance: 1.913 ns/day, 12.547 hours/ns, 22.138 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.906 | 44.906 | 44.906 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040046 | 0.040046 | 0.040046 | 0.0 | 0.09 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.20558 | 0.20558 | 0.20558 | 0.0 | 0.46 Other | | 0.01945 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311708.0 ave 311708 max 311708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311708 Ave neighs/atom = 77.927000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.161108001134, Press = 1.99295396720749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13913.289 -13913.289 -14042.839 -14042.839 250.62376 250.62376 47704.737 47704.737 2175.2856 2175.2856 41000 -13912.17 -13912.17 -14041.003 -14041.003 249.23459 249.23459 47739.534 47739.534 1132.5069 1132.5069 Loop time of 44.8585 on 1 procs for 1000 steps with 4000 atoms Performance: 1.926 ns/day, 12.461 hours/ns, 22.292 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.63 | 44.63 | 44.63 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039616 | 0.039616 | 0.039616 | 0.0 | 0.09 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.16956 | 0.16956 | 0.16956 | 0.0 | 0.38 Other | | 0.01951 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311714.0 ave 311714 max 311714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311714 Ave neighs/atom = 77.928500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.16044277418, Press = 0.918398085574825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13912.17 -13912.17 -14041.003 -14041.003 249.23459 249.23459 47739.534 47739.534 1132.5069 1132.5069 42000 -13909.974 -13909.974 -14038.726 -14038.726 249.08008 249.08008 47773.094 47773.094 329.11973 329.11973 Loop time of 44.7779 on 1 procs for 1000 steps with 4000 atoms Performance: 1.930 ns/day, 12.438 hours/ns, 22.332 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.553 | 44.553 | 44.553 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039469 | 0.039469 | 0.039469 | 0.0 | 0.09 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16599 | 0.16599 | 0.16599 | 0.0 | 0.37 Other | | 0.01943 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311730.0 ave 311730 max 311730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311730 Ave neighs/atom = 77.932500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.159883033812, Press = 0.479680917916137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13909.974 -13909.974 -14038.726 -14038.726 249.08008 249.08008 47773.094 47773.094 329.11973 329.11973 43000 -13909.666 -13909.666 -14043.554 -14043.554 259.01602 259.01602 47801.807 47801.807 -439.90472 -439.90472 Loop time of 44.4479 on 1 procs for 1000 steps with 4000 atoms Performance: 1.944 ns/day, 12.347 hours/ns, 22.498 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.224 | 44.224 | 44.224 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039586 | 0.039586 | 0.039586 | 0.0 | 0.09 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.16509 | 0.16509 | 0.16509 | 0.0 | 0.37 Other | | 0.01932 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311714.0 ave 311714 max 311714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311714 Ave neighs/atom = 77.928500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 47787.8437902701 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0