# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.880039922893047*${_u_distance} variable latticeconst_converted equal 2.880039922893047*1 lattice bcc ${latticeconst_converted} lattice bcc 2.88003992289305 Lattice spacing in x,y,z = 2.88004 2.88004 2.88004 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.8004 28.8004 28.8004) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000565052 secs variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 kim_interactions Cr #=== BEGIN kim_interactions ================================== pair_style adp pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXX6rW0qT/Cr.adp Cr #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 51.9961 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23888.8654231032 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23888.8654231032/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23888.8654231032/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23888.8654231032/(1*1*${_u_distance}) variable V0_metal equal 23888.8654231032/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23888.8654231032*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23888.8654231032 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8119.1229 -8119.1229 -8200.0381 -8200.0381 313.15 313.15 23888.865 23888.865 3617.9187 3617.9187 1000 -8037.5897 -8037.5897 -8116.018 -8116.018 303.52569 303.52569 23931.738 23931.738 962.47481 962.47481 Loop time of 21.8282 on 1 procs for 1000 steps with 2000 atoms Performance: 3.958 ns/day, 6.063 hours/ns, 45.812 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.527 | 21.527 | 21.527 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067719 | 0.067719 | 0.067719 | 0.0 | 0.31 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.21804 | 0.21804 | 0.21804 | 0.0 | 1.00 Other | | 0.01577 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136000 ave 136000 max 136000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136000 Ave neighs/atom = 68 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8037.5897 -8037.5897 -8116.018 -8116.018 303.52569 303.52569 23931.738 23931.738 962.47481 962.47481 2000 -8035.4855 -8035.4855 -8115.7571 -8115.7571 310.65964 310.65964 24012.578 24012.578 -5976.4602 -5976.4602 Loop time of 27.832 on 1 procs for 1000 steps with 2000 atoms Performance: 3.104 ns/day, 7.731 hours/ns, 35.930 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.541 | 27.541 | 27.541 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04064 | 0.04064 | 0.04064 | 0.0 | 0.15 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.21482 | 0.21482 | 0.21482 | 0.0 | 0.77 Other | | 0.03535 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4457 ave 4457 max 4457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133397 ave 133397 max 133397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133397 Ave neighs/atom = 66.6985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8035.4855 -8035.4855 -8115.7571 -8115.7571 310.65964 310.65964 24012.578 24012.578 -5976.4602 -5976.4602 3000 -8039.3199 -8039.3199 -8115.2092 -8115.2092 293.69909 293.69909 23950.86 23950.86 -41.786901 -41.786901 Loop time of 26.1827 on 1 procs for 1000 steps with 2000 atoms Performance: 3.300 ns/day, 7.273 hours/ns, 38.193 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.825 | 25.825 | 25.825 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07303 | 0.07303 | 0.07303 | 0.0 | 0.28 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.24686 | 0.24686 | 0.24686 | 0.0 | 0.94 Other | | 0.03825 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4393 ave 4393 max 4393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133121 ave 133121 max 133121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133121 Ave neighs/atom = 66.5605 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8039.3199 -8039.3199 -8115.2092 -8115.2092 293.69909 293.69909 23950.86 23950.86 -41.786901 -41.786901 4000 -8034.9819 -8034.9819 -8120.1832 -8120.1832 329.73776 329.73776 23945.88 23945.88 486.17173 486.17173 Loop time of 20.3609 on 1 procs for 1000 steps with 2000 atoms Performance: 4.243 ns/day, 5.656 hours/ns, 49.114 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.128 | 20.128 | 20.128 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05416 | 0.05416 | 0.05416 | 0.0 | 0.27 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.16296 | 0.16296 | 0.16296 | 0.0 | 0.80 Other | | 0.01603 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4471 ave 4471 max 4471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133397 ave 133397 max 133397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133397 Ave neighs/atom = 66.6985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8034.9819 -8034.9819 -8120.1832 -8120.1832 329.73776 329.73776 23945.88 23945.88 486.17173 486.17173 5000 -8039.3926 -8039.3926 -8120.7018 -8120.7018 314.67483 314.67483 23926.58 23926.58 2230.5965 2230.5965 Loop time of 21.2762 on 1 procs for 1000 steps with 2000 atoms Performance: 4.061 ns/day, 5.910 hours/ns, 47.001 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.991 | 20.991 | 20.991 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081159 | 0.081159 | 0.081159 | 0.0 | 0.38 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.16438 | 0.16438 | 0.16438 | 0.0 | 0.77 Other | | 0.03957 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4397 ave 4397 max 4397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133485 ave 133485 max 133485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133485 Ave neighs/atom = 66.7425 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 310.624604988674, Press = -1069.94335617286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8039.3926 -8039.3926 -8120.7018 -8120.7018 314.67483 314.67483 23926.58 23926.58 2230.5965 2230.5965 6000 -8034.9574 -8034.9574 -8118.553 -8118.553 323.52375 323.52375 23943.673 23943.673 1032.8374 1032.8374 Loop time of 19.6977 on 1 procs for 1000 steps with 2000 atoms Performance: 4.386 ns/day, 5.472 hours/ns, 50.767 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.492 | 19.492 | 19.492 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047366 | 0.047366 | 0.047366 | 0.0 | 0.24 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.1419 | 0.1419 | 0.1419 | 0.0 | 0.72 Other | | 0.01608 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4503 ave 4503 max 4503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133575 ave 133575 max 133575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133575 Ave neighs/atom = 66.7875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.030534623295, Press = -118.812344519708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8034.9574 -8034.9574 -8118.553 -8118.553 323.52375 323.52375 23943.673 23943.673 1032.8374 1032.8374 7000 -8041.259 -8041.259 -8121.1135 -8121.1135 309.04525 309.04525 23990.921 23990.921 -3711.505 -3711.505 Loop time of 23.1313 on 1 procs for 1000 steps with 2000 atoms Performance: 3.735 ns/day, 6.425 hours/ns, 43.232 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.802 | 22.802 | 22.802 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054863 | 0.054863 | 0.054863 | 0.0 | 0.24 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.23281 | 0.23281 | 0.23281 | 0.0 | 1.01 Other | | 0.04199 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4418 ave 4418 max 4418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133359 ave 133359 max 133359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133359 Ave neighs/atom = 66.6795 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.757483716517, Press = -63.5526589369535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8041.259 -8041.259 -8121.1135 -8121.1135 309.04525 309.04525 23990.921 23990.921 -3711.505 -3711.505 8000 -8036.1261 -8036.1261 -8116.5077 -8116.5077 311.08536 311.08536 23947.77 23947.77 368.36309 368.36309 Loop time of 19.9226 on 1 procs for 1000 steps with 2000 atoms Performance: 4.337 ns/day, 5.534 hours/ns, 50.194 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.69 | 19.69 | 19.69 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072887 | 0.072887 | 0.072887 | 0.0 | 0.37 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.14344 | 0.14344 | 0.14344 | 0.0 | 0.72 Other | | 0.01611 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133298 ave 133298 max 133298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133298 Ave neighs/atom = 66.649 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.074695826614, Press = 10.2281910952257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8036.1261 -8036.1261 -8116.5077 -8116.5077 311.08536 311.08536 23947.77 23947.77 368.36309 368.36309 9000 -8038.5604 -8038.5604 -8116.6891 -8116.6891 302.36582 302.36582 23938.636 23938.636 1070.2772 1070.2772 Loop time of 20.9564 on 1 procs for 1000 steps with 2000 atoms Performance: 4.123 ns/day, 5.821 hours/ns, 47.718 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.728 | 20.728 | 20.728 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053475 | 0.053475 | 0.053475 | 0.0 | 0.26 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.15895 | 0.15895 | 0.15895 | 0.0 | 0.76 Other | | 0.01608 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4431 ave 4431 max 4431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133341 ave 133341 max 133341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133341 Ave neighs/atom = 66.6705 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.459416656465, Press = -13.291975181631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8038.5604 -8038.5604 -8116.6891 -8116.6891 302.36582 302.36582 23938.636 23938.636 1070.2772 1070.2772 10000 -8038.5088 -8038.5088 -8116.9216 -8116.9216 303.46576 303.46576 23930.393 23930.393 1580.2229 1580.2229 Loop time of 21.8939 on 1 procs for 1000 steps with 2000 atoms Performance: 3.946 ns/day, 6.082 hours/ns, 45.675 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.662 | 21.662 | 21.662 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06772 | 0.06772 | 0.06772 | 0.0 | 0.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14801 | 0.14801 | 0.14801 | 0.0 | 0.68 Other | | 0.01647 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4455 ave 4455 max 4455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133395 ave 133395 max 133395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133395 Ave neighs/atom = 66.6975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.023424706449, Press = -10.1213372295349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8038.5088 -8038.5088 -8116.9216 -8116.9216 303.46576 303.46576 23930.393 23930.393 1580.2229 1580.2229 11000 -8038.1149 -8038.1149 -8115.9333 -8115.9333 301.16519 301.16519 23966.274 23966.274 -1504.7974 -1504.7974 Loop time of 24.2042 on 1 procs for 1000 steps with 2000 atoms Performance: 3.570 ns/day, 6.723 hours/ns, 41.315 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.898 | 23.898 | 23.898 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054317 | 0.054317 | 0.054317 | 0.0 | 0.22 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.23585 | 0.23585 | 0.23585 | 0.0 | 0.97 Other | | 0.01623 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4457 ave 4457 max 4457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133362 ave 133362 max 133362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133362 Ave neighs/atom = 66.681 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.189051849333, Press = -19.8613197548466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8038.1149 -8038.1149 -8115.9333 -8115.9333 301.16519 301.16519 23966.274 23966.274 -1504.7974 -1504.7974 12000 -8039.1798 -8039.1798 -8120.964 -8120.964 316.5132 316.5132 23955.797 23955.797 -888.12907 -888.12907 Loop time of 20.7781 on 1 procs for 1000 steps with 2000 atoms Performance: 4.158 ns/day, 5.772 hours/ns, 48.128 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.516 | 20.516 | 20.516 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040877 | 0.040877 | 0.040877 | 0.0 | 0.20 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.19227 | 0.19227 | 0.19227 | 0.0 | 0.93 Other | | 0.02889 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4431 ave 4431 max 4431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133275 ave 133275 max 133275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133275 Ave neighs/atom = 66.6375 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.974865903075, Press = -2.74935850400164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8039.1798 -8039.1798 -8120.964 -8120.964 316.5132 316.5132 23955.797 23955.797 -888.12907 -888.12907 13000 -8035.0797 -8035.0797 -8118.7323 -8118.7323 323.74415 323.74415 23912.833 23912.833 3325.2856 3325.2856 Loop time of 21.7573 on 1 procs for 1000 steps with 2000 atoms Performance: 3.971 ns/day, 6.044 hours/ns, 45.962 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.478 | 21.478 | 21.478 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053432 | 0.053432 | 0.053432 | 0.0 | 0.25 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.17613 | 0.17613 | 0.17613 | 0.0 | 0.81 Other | | 0.04983 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4399 ave 4399 max 4399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133433 ave 133433 max 133433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133433 Ave neighs/atom = 66.7165 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.065863483289, Press = -6.50216513052067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8035.0797 -8035.0797 -8118.7323 -8118.7323 323.74415 323.74415 23912.833 23912.833 3325.2856 3325.2856 14000 -8039.6958 -8039.6958 -8120.1363 -8120.1363 311.31297 311.31297 23972.173 23972.173 -2415.2506 -2415.2506 Loop time of 19.4688 on 1 procs for 1000 steps with 2000 atoms Performance: 4.438 ns/day, 5.408 hours/ns, 51.364 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.256 | 19.256 | 19.256 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048769 | 0.048769 | 0.048769 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14852 | 0.14852 | 0.14852 | 0.0 | 0.76 Other | | 0.01584 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4502 ave 4502 max 4502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133570 ave 133570 max 133570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133570 Ave neighs/atom = 66.785 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.089170914079, Press = -23.2620399837938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8039.6958 -8039.6958 -8120.1363 -8120.1363 311.31297 311.31297 23972.173 23972.173 -2415.2506 -2415.2506 15000 -8034.5846 -8034.5846 -8116.6241 -8116.6241 317.5014 317.5014 23988.701 23988.701 -3385.6736 -3385.6736 Loop time of 20.0553 on 1 procs for 1000 steps with 2000 atoms Performance: 4.308 ns/day, 5.571 hours/ns, 49.862 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.819 | 19.819 | 19.819 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041598 | 0.041598 | 0.041598 | 0.0 | 0.21 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.17875 | 0.17875 | 0.17875 | 0.0 | 0.89 Other | | 0.01602 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4435 ave 4435 max 4435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133247 ave 133247 max 133247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133247 Ave neighs/atom = 66.6235 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.239640571383, Press = -0.70292123127724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8034.5846 -8034.5846 -8116.6241 -8116.6241 317.5014 317.5014 23988.701 23988.701 -3385.6736 -3385.6736 16000 -8038.3653 -8038.3653 -8117.6611 -8117.6611 306.88305 306.88305 23935.458 23935.458 1024.9623 1024.9623 Loop time of 23.7713 on 1 procs for 1000 steps with 2000 atoms Performance: 3.635 ns/day, 6.603 hours/ns, 42.068 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.477 | 23.477 | 23.477 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097096 | 0.097096 | 0.097096 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16739 | 0.16739 | 0.16739 | 0.0 | 0.70 Other | | 0.02972 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4417 ave 4417 max 4417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133173 ave 133173 max 133173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133173 Ave neighs/atom = 66.5865 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.556840346318, Press = -8.17177124567425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8038.3653 -8038.3653 -8117.6611 -8117.6611 306.88305 306.88305 23935.458 23935.458 1024.9623 1024.9623 17000 -8036.611 -8036.611 -8118.5764 -8118.5764 317.21457 317.21457 23942.475 23942.475 985.02554 985.02554 Loop time of 25.3168 on 1 procs for 1000 steps with 2000 atoms Performance: 3.413 ns/day, 7.032 hours/ns, 39.499 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.065 | 25.065 | 25.065 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05231 | 0.05231 | 0.05231 | 0.0 | 0.21 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.16532 | 0.16532 | 0.16532 | 0.0 | 0.65 Other | | 0.03427 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4436 ave 4436 max 4436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133426 ave 133426 max 133426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133426 Ave neighs/atom = 66.713 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.715236129687, Press = -6.96068079762808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8036.611 -8036.611 -8118.5764 -8118.5764 317.21457 317.21457 23942.475 23942.475 985.02554 985.02554 18000 -8036.487 -8036.487 -8118.4025 -8118.4025 317.02151 317.02151 23975.677 23975.677 -2379.0502 -2379.0502 Loop time of 19.5111 on 1 procs for 1000 steps with 2000 atoms Performance: 4.428 ns/day, 5.420 hours/ns, 51.253 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.307 | 19.307 | 19.307 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042451 | 0.042451 | 0.042451 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.14542 | 0.14542 | 0.14542 | 0.0 | 0.75 Other | | 0.01571 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4502 ave 4502 max 4502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133489 ave 133489 max 133489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133489 Ave neighs/atom = 66.7445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.612014059168, Press = -8.51694593281856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8036.487 -8036.487 -8118.4025 -8118.4025 317.02151 317.02151 23975.677 23975.677 -2379.0502 -2379.0502 19000 -8040.9562 -8040.9562 -8121.4239 -8121.4239 311.41818 311.41818 23954.644 23954.644 -531.01381 -531.01381 Loop time of 22.4566 on 1 procs for 1000 steps with 2000 atoms Performance: 3.847 ns/day, 6.238 hours/ns, 44.530 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.215 | 22.215 | 22.215 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041023 | 0.041023 | 0.041023 | 0.0 | 0.18 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.18461 | 0.18461 | 0.18461 | 0.0 | 0.82 Other | | 0.01607 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4430 ave 4430 max 4430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133282 ave 133282 max 133282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133282 Ave neighs/atom = 66.641 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.506917156757, Press = 0.820272881424571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8040.9562 -8040.9562 -8121.4239 -8121.4239 311.41818 311.41818 23954.644 23954.644 -531.01381 -531.01381 20000 -8036.2969 -8036.2969 -8117.1912 -8117.1912 313.06955 313.06955 23907.197 23907.197 4026.4793 4026.4793 Loop time of 29.8216 on 1 procs for 1000 steps with 2000 atoms Performance: 2.897 ns/day, 8.284 hours/ns, 33.533 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.391 | 29.391 | 29.391 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088862 | 0.088862 | 0.088862 | 0.0 | 0.30 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.00 Modify | 0.32077 | 0.32077 | 0.32077 | 0.0 | 1.08 Other | | 0.0207 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4458 ave 4458 max 4458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133480 ave 133480 max 133480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133480 Ave neighs/atom = 66.74 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.408387896429, Press = -4.27361515042563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8036.2969 -8036.2969 -8117.1912 -8117.1912 313.06955 313.06955 23907.197 23907.197 4026.4793 4026.4793 21000 -8036.9286 -8036.9286 -8118.9644 -8118.9644 317.48685 317.48685 23973.359 23973.359 -2138.9967 -2138.9967 Loop time of 30.7161 on 1 procs for 1000 steps with 2000 atoms Performance: 2.813 ns/day, 8.532 hours/ns, 32.556 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.393 | 30.393 | 30.393 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05373 | 0.05373 | 0.05373 | 0.0 | 0.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22668 | 0.22668 | 0.22668 | 0.0 | 0.74 Other | | 0.04234 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4503 ave 4503 max 4503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133547 ave 133547 max 133547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133547 Ave neighs/atom = 66.7735 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.355755766013, Press = -7.77009509286802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8036.9286 -8036.9286 -8118.9644 -8118.9644 317.48685 317.48685 23973.359 23973.359 -2138.9967 -2138.9967 22000 -8038.5101 -8038.5101 -8118.1269 -8118.1269 308.12533 308.12533 23955.562 23955.562 -480.86299 -480.86299 Loop time of 27.6933 on 1 procs for 1000 steps with 2000 atoms Performance: 3.120 ns/day, 7.693 hours/ns, 36.110 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.351 | 27.351 | 27.351 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085123 | 0.085123 | 0.085123 | 0.0 | 0.31 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.21537 | 0.21537 | 0.21537 | 0.0 | 0.78 Other | | 0.04205 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4445 ave 4445 max 4445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133287 ave 133287 max 133287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133287 Ave neighs/atom = 66.6435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.536552572141, Press = 0.179958197040516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8038.5101 -8038.5101 -8118.1269 -8118.1269 308.12533 308.12533 23955.562 23955.562 -480.86299 -480.86299 23000 -8032.4455 -8032.4455 -8115.849 -8115.849 322.77987 322.77987 23945.694 23945.694 471.60491 471.60491 Loop time of 29.6674 on 1 procs for 1000 steps with 2000 atoms Performance: 2.912 ns/day, 8.241 hours/ns, 33.707 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.401 | 29.401 | 29.401 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066931 | 0.066931 | 0.066931 | 0.0 | 0.23 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.18365 | 0.18365 | 0.18365 | 0.0 | 0.62 Other | | 0.01558 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4466 ave 4466 max 4466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133429 ave 133429 max 133429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133429 Ave neighs/atom = 66.7145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.663468963325, Press = -3.99612946326515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8032.4455 -8032.4455 -8115.849 -8115.849 322.77987 322.77987 23945.694 23945.694 471.60491 471.60491 24000 -8038.9753 -8038.9753 -8117.7972 -8117.7972 305.04896 305.04896 23933.727 23933.727 1207.5611 1207.5611 Loop time of 28.0547 on 1 procs for 1000 steps with 2000 atoms Performance: 3.080 ns/day, 7.793 hours/ns, 35.645 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.713 | 27.713 | 27.713 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08174 | 0.08174 | 0.08174 | 0.0 | 0.29 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.21793 | 0.21793 | 0.21793 | 0.0 | 0.78 Other | | 0.04185 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4457 ave 4457 max 4457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133350 ave 133350 max 133350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133350 Ave neighs/atom = 66.675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.759409137679, Press = -2.38703281862229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8038.9753 -8038.9753 -8117.7972 -8117.7972 305.04896 305.04896 23933.727 23933.727 1207.5611 1207.5611 25000 -8034.783 -8034.783 -8115.8485 -8115.8485 313.73205 313.73205 23963.169 23963.169 -913.39892 -913.39892 Loop time of 23.4991 on 1 procs for 1000 steps with 2000 atoms Performance: 3.677 ns/day, 6.528 hours/ns, 42.555 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.249 | 23.249 | 23.249 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040113 | 0.040113 | 0.040113 | 0.0 | 0.17 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.1944 | 0.1944 | 0.1944 | 0.0 | 0.83 Other | | 0.01545 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4478 ave 4478 max 4478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133480 ave 133480 max 133480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133480 Ave neighs/atom = 66.74 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.902074525624, Press = -7.81821841188726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8034.783 -8034.783 -8115.8485 -8115.8485 313.73205 313.73205 23963.169 23963.169 -913.39892 -913.39892 26000 -8038.9883 -8038.9883 -8119.9917 -8119.9917 313.49162 313.49162 23992.109 23992.109 -3571.8079 -3571.8079 Loop time of 27.5629 on 1 procs for 1000 steps with 2000 atoms Performance: 3.135 ns/day, 7.656 hours/ns, 36.281 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.298 | 27.298 | 27.298 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053503 | 0.053503 | 0.053503 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19551 | 0.19551 | 0.19551 | 0.0 | 0.71 Other | | 0.0157 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4455 ave 4455 max 4455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133261 ave 133261 max 133261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133261 Ave neighs/atom = 66.6305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.017621823401, Press = -0.427626567334749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8038.9883 -8038.9883 -8119.9917 -8119.9917 313.49162 313.49162 23992.109 23992.109 -3571.8079 -3571.8079 27000 -8039.1887 -8039.1887 -8120.7388 -8120.7388 315.60707 315.60707 23921.024 23921.024 2444.6113 2444.6113 Loop time of 23.7809 on 1 procs for 1000 steps with 2000 atoms Performance: 3.633 ns/day, 6.606 hours/ns, 42.051 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.476 | 23.476 | 23.476 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052622 | 0.052622 | 0.052622 | 0.0 | 0.22 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.22387 | 0.22387 | 0.22387 | 0.0 | 0.94 Other | | 0.02828 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4388 ave 4388 max 4388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133183 ave 133183 max 133183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133183 Ave neighs/atom = 66.5915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.047370255107, Press = -0.543969633411363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8039.1887 -8039.1887 -8120.7388 -8120.7388 315.60707 315.60707 23921.024 23921.024 2444.6113 2444.6113 28000 -8036.5651 -8036.5651 -8117.8839 -8117.8839 314.71193 314.71193 23938.566 23938.566 552.54878 552.54878 Loop time of 29.7533 on 1 procs for 1000 steps with 2000 atoms Performance: 2.904 ns/day, 8.265 hours/ns, 33.610 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.361 | 29.361 | 29.361 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084306 | 0.084306 | 0.084306 | 0.0 | 0.28 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.29197 | 0.29197 | 0.29197 | 0.0 | 0.98 Other | | 0.01573 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4487 ave 4487 max 4487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133542 ave 133542 max 133542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133542 Ave neighs/atom = 66.771 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.930158953604, Press = -3.78272969935514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8036.5651 -8036.5651 -8117.8839 -8117.8839 314.71193 314.71193 23938.566 23938.566 552.54878 552.54878 29000 -8042.4165 -8042.4165 -8120.2483 -8120.2483 301.21689 301.21689 23973.434 23973.434 -2536.6684 -2536.6684 Loop time of 27.0043 on 1 procs for 1000 steps with 2000 atoms Performance: 3.199 ns/day, 7.501 hours/ns, 37.031 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.673 | 26.673 | 26.673 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11026 | 0.11026 | 0.11026 | 0.0 | 0.41 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.17911 | 0.17911 | 0.17911 | 0.0 | 0.66 Other | | 0.04165 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4443 ave 4443 max 4443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133498 ave 133498 max 133498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133498 Ave neighs/atom = 66.749 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.876057957751, Press = -3.46809708015396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8042.4165 -8042.4165 -8120.2483 -8120.2483 301.21689 301.21689 23973.434 23973.434 -2536.6684 -2536.6684 30000 -8035.2575 -8035.2575 -8118.2351 -8118.2351 321.13202 321.13202 23947.932 23947.932 553.78763 553.78763 Loop time of 22.513 on 1 procs for 1000 steps with 2000 atoms Performance: 3.838 ns/day, 6.254 hours/ns, 44.419 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.188 | 22.188 | 22.188 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058849 | 0.058849 | 0.058849 | 0.0 | 0.26 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.23695 | 0.23695 | 0.23695 | 0.0 | 1.05 Other | | 0.02878 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4471 ave 4471 max 4471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133341 ave 133341 max 133341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133341 Ave neighs/atom = 66.6705 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.797158124287, Press = 1.24363019428394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8035.2575 -8035.2575 -8118.2351 -8118.2351 321.13202 321.13202 23947.932 23947.932 553.78763 553.78763 31000 -8037.7613 -8037.7613 -8118.4237 -8118.4237 312.1717 312.1717 23920.196 23920.196 2766.8256 2766.8256 Loop time of 29.6977 on 1 procs for 1000 steps with 2000 atoms Performance: 2.909 ns/day, 8.249 hours/ns, 33.673 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.322 | 29.322 | 29.322 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06838 | 0.06838 | 0.06838 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.26543 | 0.26543 | 0.26543 | 0.0 | 0.89 Other | | 0.04171 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4473 ave 4473 max 4473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133379 ave 133379 max 133379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133379 Ave neighs/atom = 66.6895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.804887114951, Press = -1.61036513139761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8037.7613 -8037.7613 -8118.4237 -8118.4237 312.1717 312.1717 23920.196 23920.196 2766.8256 2766.8256 32000 -8037.8262 -8037.8262 -8118.0411 -8118.0411 310.4398 310.4398 23943.77 23943.77 356.09824 356.09824 Loop time of 31.831 on 1 procs for 1000 steps with 2000 atoms Performance: 2.714 ns/day, 8.842 hours/ns, 31.416 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.433 | 31.433 | 31.433 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081069 | 0.081069 | 0.081069 | 0.0 | 0.25 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25154 | 0.25154 | 0.25154 | 0.0 | 0.79 Other | | 0.06551 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4505 ave 4505 max 4505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133487 ave 133487 max 133487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133487 Ave neighs/atom = 66.7435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.842624888802, Press = -4.56654566094655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8037.8262 -8037.8262 -8118.0411 -8118.0411 310.4398 310.4398 23943.77 23943.77 356.09824 356.09824 33000 -8038.5028 -8038.5028 -8118.9609 -8118.9609 311.38108 311.38108 23965.718 23965.718 -1471.3204 -1471.3204 Loop time of 27.0671 on 1 procs for 1000 steps with 2000 atoms Performance: 3.192 ns/day, 7.519 hours/ns, 36.945 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.671 | 26.671 | 26.671 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070184 | 0.070184 | 0.070184 | 0.0 | 0.26 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.2875 | 0.2875 | 0.2875 | 0.0 | 1.06 Other | | 0.03813 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133399 ave 133399 max 133399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133399 Ave neighs/atom = 66.6995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.84129821227, Press = -2.41433974342039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8038.5028 -8038.5028 -8118.9609 -8118.9609 311.38108 311.38108 23965.718 23965.718 -1471.3204 -1471.3204 34000 -8036.9031 -8036.9031 -8117.0342 -8117.0342 310.11566 310.11566 23946.296 23946.296 167.06919 167.06919 Loop time of 28.2862 on 1 procs for 1000 steps with 2000 atoms Performance: 3.054 ns/day, 7.857 hours/ns, 35.353 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.885 | 27.885 | 27.885 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088707 | 0.088707 | 0.088707 | 0.0 | 0.31 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.2826 | 0.2826 | 0.2826 | 0.0 | 1.00 Other | | 0.03004 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4466 ave 4466 max 4466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133287 ave 133287 max 133287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133287 Ave neighs/atom = 66.6435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.870762212094, Press = -0.895060102382431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8036.9031 -8036.9031 -8117.0342 -8117.0342 310.11566 310.11566 23946.296 23946.296 167.06919 167.06919 35000 -8039.3265 -8039.3265 -8121.4818 -8121.4818 317.94949 317.94949 23940.543 23940.543 413.29866 413.29866 Loop time of 29.8127 on 1 procs for 1000 steps with 2000 atoms Performance: 2.898 ns/day, 8.281 hours/ns, 33.543 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.379 | 29.379 | 29.379 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06205 | 0.06205 | 0.06205 | 0.0 | 0.21 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.24533 | 0.24533 | 0.24533 | 0.0 | 0.82 Other | | 0.126 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4440 ave 4440 max 4440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133306 ave 133306 max 133306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133306 Ave neighs/atom = 66.653 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.828903667201, Press = -2.63063401651267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8039.3265 -8039.3265 -8121.4818 -8121.4818 317.94949 317.94949 23940.543 23940.543 413.29866 413.29866 36000 -8036.5629 -8036.5629 -8116.9962 -8116.9962 311.28542 311.28542 23955.762 23955.762 -930.70978 -930.70978 Loop time of 28.1073 on 1 procs for 1000 steps with 2000 atoms Performance: 3.074 ns/day, 7.808 hours/ns, 35.578 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.747 | 27.747 | 27.747 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089969 | 0.089969 | 0.089969 | 0.0 | 0.32 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.24131 | 0.24131 | 0.24131 | 0.0 | 0.86 Other | | 0.02866 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133480 ave 133480 max 133480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133480 Ave neighs/atom = 66.74 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.847426725051, Press = -3.00532527515522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8036.5629 -8036.5629 -8116.9962 -8116.9962 311.28542 311.28542 23955.762 23955.762 -930.70978 -930.70978 37000 -8040.959 -8040.959 -8119.4558 -8119.4558 303.79076 303.79076 23943.331 23943.331 355.86062 355.86062 Loop time of 25.565 on 1 procs for 1000 steps with 2000 atoms Performance: 3.380 ns/day, 7.101 hours/ns, 39.116 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.238 | 25.238 | 25.238 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10132 | 0.10132 | 0.10132 | 0.0 | 0.40 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.19736 | 0.19736 | 0.19736 | 0.0 | 0.77 Other | | 0.02866 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4428 ave 4428 max 4428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133252 ave 133252 max 133252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133252 Ave neighs/atom = 66.626 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.770690336496, Press = -1.54490171176052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8040.959 -8040.959 -8119.4558 -8119.4558 303.79076 303.79076 23943.331 23943.331 355.86062 355.86062 38000 -8038.152 -8038.152 -8119.6869 -8119.6869 315.54841 315.54841 23941.131 23941.131 705.0498 705.0498 Loop time of 24.9768 on 1 procs for 1000 steps with 2000 atoms Performance: 3.459 ns/day, 6.938 hours/ns, 40.037 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.677 | 24.677 | 24.677 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079255 | 0.079255 | 0.079255 | 0.0 | 0.32 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.20464 | 0.20464 | 0.20464 | 0.0 | 0.82 Other | | 0.01568 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4457 ave 4457 max 4457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133493 ave 133493 max 133493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133493 Ave neighs/atom = 66.7465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.788593268245, Press = -3.03913372002997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8038.152 -8038.152 -8119.6869 -8119.6869 315.54841 315.54841 23941.131 23941.131 705.0498 705.0498 39000 -8038.1297 -8038.1297 -8119.5749 -8119.5749 315.20118 315.20118 23943.605 23943.605 -76.606478 -76.606478 Loop time of 33.1636 on 1 procs for 1000 steps with 2000 atoms Performance: 2.605 ns/day, 9.212 hours/ns, 30.154 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.815 | 32.815 | 32.815 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079689 | 0.079689 | 0.079689 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22065 | 0.22065 | 0.22065 | 0.0 | 0.67 Other | | 0.04835 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4401 ave 4401 max 4401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133440 ave 133440 max 133440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133440 Ave neighs/atom = 66.72 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.837700085182, Press = -1.95024958498851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8038.1297 -8038.1297 -8119.5749 -8119.5749 315.20118 315.20118 23943.605 23943.605 -76.606478 -76.606478 40000 -8035.0811 -8035.0811 -8116.5732 -8116.5732 315.38291 315.38291 23948.062 23948.062 52.072544 52.072544 Loop time of 21.4382 on 1 procs for 1000 steps with 2000 atoms Performance: 4.030 ns/day, 5.955 hours/ns, 46.646 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.225 | 21.225 | 21.225 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041044 | 0.041044 | 0.041044 | 0.0 | 0.19 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.15696 | 0.15696 | 0.15696 | 0.0 | 0.73 Other | | 0.01551 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4471 ave 4471 max 4471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133438 ave 133438 max 133438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133438 Ave neighs/atom = 66.719 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.895395062506, Press = -2.81766804523238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8035.0811 -8035.0811 -8116.5732 -8116.5732 315.38291 315.38291 23948.062 23948.062 52.072544 52.072544 41000 -8039.7731 -8039.7731 -8119.3905 -8119.3905 308.12745 308.12745 23979.288 23979.288 -2433.8818 -2433.8818 Loop time of 28.1441 on 1 procs for 1000 steps with 2000 atoms Performance: 3.070 ns/day, 7.818 hours/ns, 35.531 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.85 | 27.85 | 27.85 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071692 | 0.071692 | 0.071692 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19459 | 0.19459 | 0.19459 | 0.0 | 0.69 Other | | 0.02752 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133356 ave 133356 max 133356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133356 Ave neighs/atom = 66.678 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.883802531821, Press = -1.70200108712065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8039.7731 -8039.7731 -8119.3905 -8119.3905 308.12745 308.12745 23979.288 23979.288 -2433.8818 -2433.8818 42000 -8036.2328 -8036.2328 -8116.8291 -8116.8291 311.91612 311.91612 23946.487 23946.487 269.22552 269.22552 Loop time of 24.6885 on 1 procs for 1000 steps with 2000 atoms Performance: 3.500 ns/day, 6.858 hours/ns, 40.505 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.391 | 24.391 | 24.391 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079242 | 0.079242 | 0.079242 | 0.0 | 0.32 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.19748 | 0.19748 | 0.19748 | 0.0 | 0.80 Other | | 0.02077 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4412 ave 4412 max 4412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133313 ave 133313 max 133313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133313 Ave neighs/atom = 66.6565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.909458899654, Press = 0.865775445676877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8036.2328 -8036.2328 -8116.8291 -8116.8291 311.91612 311.91612 23946.487 23946.487 269.22552 269.22552 43000 -8032.6573 -8032.6573 -8115.6207 -8115.6207 321.0768 321.0768 23926.965 23926.965 2162.8451 2162.8451 Loop time of 30.1019 on 1 procs for 1000 steps with 2000 atoms Performance: 2.870 ns/day, 8.362 hours/ns, 33.221 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.753 | 29.753 | 29.753 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053312 | 0.053312 | 0.053312 | 0.0 | 0.18 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.27964 | 0.27964 | 0.27964 | 0.0 | 0.93 Other | | 0.01571 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4448 ave 4448 max 4448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133335 ave 133335 max 133335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133335 Ave neighs/atom = 66.6675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.91363097669, Press = -1.58489538186328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8032.6573 -8032.6573 -8115.6207 -8115.6207 321.0768 321.0768 23926.965 23926.965 2162.8451 2162.8451 44000 -8037.8545 -8037.8545 -8118.2359 -8118.2359 311.08407 311.08407 23963.571 23963.571 -1166.7049 -1166.7049 Loop time of 23.9891 on 1 procs for 1000 steps with 2000 atoms Performance: 3.602 ns/day, 6.664 hours/ns, 41.686 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.707 | 23.707 | 23.707 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053477 | 0.053477 | 0.053477 | 0.0 | 0.22 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.19992 | 0.19992 | 0.19992 | 0.0 | 0.83 Other | | 0.02899 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133390 ave 133390 max 133390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133390 Ave neighs/atom = 66.695 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.970834434705, Press = -1.80243294161667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8037.8545 -8037.8545 -8118.2359 -8118.2359 311.08407 311.08407 23963.571 23963.571 -1166.7049 -1166.7049 45000 -8034.5543 -8034.5543 -8117.9091 -8117.9091 322.592 322.592 23946.354 23946.354 483.89965 483.89965 Loop time of 22.7582 on 1 procs for 1000 steps with 2000 atoms Performance: 3.796 ns/day, 6.322 hours/ns, 43.940 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.476 | 22.476 | 22.476 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079007 | 0.079007 | 0.079007 | 0.0 | 0.35 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.18787 | 0.18787 | 0.18787 | 0.0 | 0.83 Other | | 0.01569 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4429 ave 4429 max 4429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133309 ave 133309 max 133309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133309 Ave neighs/atom = 66.6545 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.026853634238, Press = -1.1805885386252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8034.5543 -8034.5543 -8117.9091 -8117.9091 322.592 322.592 23946.354 23946.354 483.89965 483.89965 46000 -8038.0547 -8038.0547 -8118.8531 -8118.8531 312.69825 312.69825 23929.302 23929.302 1411.4399 1411.4399 Loop time of 26.2899 on 1 procs for 1000 steps with 2000 atoms Performance: 3.286 ns/day, 7.303 hours/ns, 38.037 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.978 | 25.978 | 25.978 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078406 | 0.078406 | 0.078406 | 0.0 | 0.30 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.21816 | 0.21816 | 0.21816 | 0.0 | 0.83 Other | | 0.01551 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133417 ave 133417 max 133417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133417 Ave neighs/atom = 66.7085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.041024050406, Press = -2.43378621170876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8038.0547 -8038.0547 -8118.8531 -8118.8531 312.69825 312.69825 23929.302 23929.302 1411.4399 1411.4399 47000 -8033.8009 -8033.8009 -8117.259 -8117.259 322.99126 322.99126 23958.571 23958.571 -616.68764 -616.68764 Loop time of 26.0403 on 1 procs for 1000 steps with 2000 atoms Performance: 3.318 ns/day, 7.233 hours/ns, 38.402 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.722 | 25.722 | 25.722 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06854 | 0.06854 | 0.06854 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21542 | 0.21542 | 0.21542 | 0.0 | 0.83 Other | | 0.0339 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133456 ave 133456 max 133456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133456 Ave neighs/atom = 66.728 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.103874452254, Press = -1.88830605100806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8033.8009 -8033.8009 -8117.259 -8117.259 322.99126 322.99126 23958.571 23958.571 -616.68764 -616.68764 48000 -8039.0633 -8039.0633 -8120.0721 -8120.0721 313.51256 313.51256 23957.66 23957.66 -780.95311 -780.95311 Loop time of 23.3596 on 1 procs for 1000 steps with 2000 atoms Performance: 3.699 ns/day, 6.489 hours/ns, 42.809 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.063 | 23.063 | 23.063 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097128 | 0.097128 | 0.097128 | 0.0 | 0.42 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.18375 | 0.18375 | 0.18375 | 0.0 | 0.79 Other | | 0.01571 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4464 ave 4464 max 4464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133227 ave 133227 max 133227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133227 Ave neighs/atom = 66.6135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.132451424446, Press = -2.0141114623134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8039.0633 -8039.0633 -8120.0721 -8120.0721 313.51256 313.51256 23957.66 23957.66 -780.95311 -780.95311 49000 -8039.9479 -8039.9479 -8118.586 -8118.586 304.33753 304.33753 23955.745 23955.745 -368.80199 -368.80199 Loop time of 20.5052 on 1 procs for 1000 steps with 2000 atoms Performance: 4.214 ns/day, 5.696 hours/ns, 48.768 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.257 | 20.257 | 20.257 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040353 | 0.040353 | 0.040353 | 0.0 | 0.20 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.19175 | 0.19175 | 0.19175 | 0.0 | 0.94 Other | | 0.01571 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4444 ave 4444 max 4444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133393 ave 133393 max 133393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133393 Ave neighs/atom = 66.6965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.12919444173, Press = -0.720249644265344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8039.9479 -8039.9479 -8118.586 -8118.586 304.33753 304.33753 23955.745 23955.745 -368.80199 -368.80199 50000 -8037.046 -8037.046 -8117.7237 -8117.7237 312.23139 312.23139 23893.649 23893.649 4876.9664 4876.9664 Loop time of 26.7978 on 1 procs for 1000 steps with 2000 atoms Performance: 3.224 ns/day, 7.444 hours/ns, 37.317 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.53 | 26.53 | 26.53 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059072 | 0.059072 | 0.059072 | 0.0 | 0.22 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.19321 | 0.19321 | 0.19321 | 0.0 | 0.72 Other | | 0.01573 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4462 ave 4462 max 4462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133404 ave 133404 max 133404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133404 Ave neighs/atom = 66.702 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.093604402362, Press = -1.12737754492476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8037.046 -8037.046 -8117.7237 -8117.7237 312.23139 312.23139 23893.649 23893.649 4876.9664 4876.9664 51000 -8034.7048 -8034.7048 -8117.4514 -8117.4514 320.23789 320.23789 23954.274 23954.274 -315.73458 -315.73458 Loop time of 24.2613 on 1 procs for 1000 steps with 2000 atoms Performance: 3.561 ns/day, 6.739 hours/ns, 41.218 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.996 | 23.996 | 23.996 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039976 | 0.039976 | 0.039976 | 0.0 | 0.16 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17805 | 0.17805 | 0.17805 | 0.0 | 0.73 Other | | 0.04696 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4431 ave 4431 max 4431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133675 ave 133675 max 133675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133675 Ave neighs/atom = 66.8375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.141093865462, Press = -2.81099752899984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8034.7048 -8034.7048 -8117.4514 -8117.4514 320.23789 320.23789 23954.274 23954.274 -315.73458 -315.73458 52000 -8039.3579 -8039.3579 -8119.0835 -8119.0835 308.54642 308.54642 23966.332 23966.332 -1454.0414 -1454.0414 Loop time of 20.9503 on 1 procs for 1000 steps with 2000 atoms Performance: 4.124 ns/day, 5.820 hours/ns, 47.732 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.682 | 20.682 | 20.682 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066715 | 0.066715 | 0.066715 | 0.0 | 0.32 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.18582 | 0.18582 | 0.18582 | 0.0 | 0.89 Other | | 0.01552 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4440 ave 4440 max 4440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133319 ave 133319 max 133319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133319 Ave neighs/atom = 66.6595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.181115994982, Press = -2.23691386884339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8039.3579 -8039.3579 -8119.0835 -8119.0835 308.54642 308.54642 23966.332 23966.332 -1454.0414 -1454.0414 53000 -8035.5015 -8035.5015 -8117.5934 -8117.5934 317.704 317.704 23954.599 23954.599 -554.35434 -554.35434 Loop time of 32.8542 on 1 procs for 1000 steps with 2000 atoms Performance: 2.630 ns/day, 9.126 hours/ns, 30.437 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.509 | 32.509 | 32.509 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053731 | 0.053731 | 0.053731 | 0.0 | 0.16 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.27592 | 0.27592 | 0.27592 | 0.0 | 0.84 Other | | 0.01538 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4405 ave 4405 max 4405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133288 ave 133288 max 133288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133288 Ave neighs/atom = 66.644 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.202603093308, Press = 0.497599096912039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8035.5015 -8035.5015 -8117.5934 -8117.5934 317.704 317.704 23954.599 23954.599 -554.35434 -554.35434 54000 -8038.5352 -8038.5352 -8118.4955 -8118.4955 309.45459 309.45459 23924.325 23924.325 2179.4307 2179.4307 Loop time of 27.6719 on 1 procs for 1000 steps with 2000 atoms Performance: 3.122 ns/day, 7.687 hours/ns, 36.138 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.323 | 27.323 | 27.323 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072884 | 0.072884 | 0.072884 | 0.0 | 0.26 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.2605 | 0.2605 | 0.2605 | 0.0 | 0.94 Other | | 0.01523 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4458 ave 4458 max 4458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133281 ave 133281 max 133281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133281 Ave neighs/atom = 66.6405 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.19724241651, Press = -1.36896376324759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8038.5352 -8038.5352 -8118.4955 -8118.4955 309.45459 309.45459 23924.325 23924.325 2179.4307 2179.4307 55000 -8036.1284 -8036.1284 -8116.0384 -8116.0384 309.2599 309.2599 23947.991 23947.991 102.33828 102.33828 Loop time of 25.9781 on 1 procs for 1000 steps with 2000 atoms Performance: 3.326 ns/day, 7.216 hours/ns, 38.494 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.617 | 25.617 | 25.617 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053844 | 0.053844 | 0.053844 | 0.0 | 0.21 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.25202 | 0.25202 | 0.25202 | 0.0 | 0.97 Other | | 0.05496 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4463 ave 4463 max 4463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133507 ave 133507 max 133507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133507 Ave neighs/atom = 66.7535 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.258019315187, Press = -2.43463026517458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8036.1284 -8036.1284 -8116.0384 -8116.0384 309.2599 309.2599 23947.991 23947.991 102.33828 102.33828 56000 -8035.9391 -8035.9391 -8118.4815 -8118.4815 319.44765 319.44765 23986.334 23986.334 -3263.4164 -3263.4164 Loop time of 23.1515 on 1 procs for 1000 steps with 2000 atoms Performance: 3.732 ns/day, 6.431 hours/ns, 43.194 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.791 | 22.791 | 22.791 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10673 | 0.10673 | 0.10673 | 0.0 | 0.46 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.23724 | 0.23724 | 0.23724 | 0.0 | 1.02 Other | | 0.01604 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4459 ave 4459 max 4459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133319 ave 133319 max 133319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133319 Ave neighs/atom = 66.6595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.271624058597, Press = -1.0328887392395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8035.9391 -8035.9391 -8118.4815 -8118.4815 319.44765 319.44765 23986.334 23986.334 -3263.4164 -3263.4164 57000 -8039.3378 -8039.3378 -8120.158 -8120.158 312.7827 312.7827 23923.814 23923.814 2218.0069 2218.0069 Loop time of 22.6582 on 1 procs for 1000 steps with 2000 atoms Performance: 3.813 ns/day, 6.294 hours/ns, 44.134 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.403 | 22.403 | 22.403 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040244 | 0.040244 | 0.040244 | 0.0 | 0.18 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Modify | 0.17738 | 0.17738 | 0.17738 | 0.0 | 0.78 Other | | 0.03748 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4451 ave 4451 max 4451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133268 ave 133268 max 133268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133268 Ave neighs/atom = 66.634 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.322297196199, Press = -0.704688476399964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8039.3378 -8039.3378 -8120.158 -8120.158 312.7827 312.7827 23923.814 23923.814 2218.0069 2218.0069 58000 -8033.8143 -8033.8143 -8116.0347 -8116.0347 318.20162 318.20162 23959.61 23959.61 -629.36828 -629.36828 Loop time of 27.7503 on 1 procs for 1000 steps with 2000 atoms Performance: 3.113 ns/day, 7.708 hours/ns, 36.036 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.408 | 27.408 | 27.408 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071169 | 0.071169 | 0.071169 | 0.0 | 0.26 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.24401 | 0.24401 | 0.24401 | 0.0 | 0.88 Other | | 0.02688 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4445 ave 4445 max 4445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133536 ave 133536 max 133536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133536 Ave neighs/atom = 66.768 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.332547454086, Press = -2.55830657833846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8033.8143 -8033.8143 -8116.0347 -8116.0347 318.20162 318.20162 23959.61 23959.61 -629.36828 -629.36828 59000 -8038.3728 -8038.3728 -8119.1751 -8119.1751 312.71321 312.71321 23980.349 23980.349 -2480.9828 -2480.9828 Loop time of 24.771 on 1 procs for 1000 steps with 2000 atoms Performance: 3.488 ns/day, 6.881 hours/ns, 40.370 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.484 | 24.484 | 24.484 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058224 | 0.058224 | 0.058224 | 0.0 | 0.24 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.21307 | 0.21307 | 0.21307 | 0.0 | 0.86 Other | | 0.0157 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4431 ave 4431 max 4431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133317 ave 133317 max 133317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133317 Ave neighs/atom = 66.6585 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.366721016425, Press = -0.960979189286437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8038.3728 -8038.3728 -8119.1751 -8119.1751 312.71321 312.71321 23980.349 23980.349 -2480.9828 -2480.9828 60000 -8034.2208 -8034.2208 -8116.7566 -8116.7566 319.42221 319.42221 23943.682 23943.682 728.19768 728.19768 Loop time of 24.385 on 1 procs for 1000 steps with 2000 atoms Performance: 3.543 ns/day, 6.774 hours/ns, 41.009 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.062 | 24.062 | 24.062 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085103 | 0.085103 | 0.085103 | 0.0 | 0.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.22193 | 0.22193 | 0.22193 | 0.0 | 0.91 Other | | 0.01599 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4389 ave 4389 max 4389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133292 ave 133292 max 133292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133292 Ave neighs/atom = 66.646 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.386668170243, Press = -0.315547720878562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8034.2208 -8034.2208 -8116.7566 -8116.7566 319.42221 319.42221 23943.682 23943.682 728.19768 728.19768 61000 -8036.8924 -8036.8924 -8117.6083 -8117.6083 312.37878 312.37878 23944.699 23944.699 274.20984 274.20984 Loop time of 24.2377 on 1 procs for 1000 steps with 2000 atoms Performance: 3.565 ns/day, 6.733 hours/ns, 41.258 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.912 | 23.912 | 23.912 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073092 | 0.073092 | 0.073092 | 0.0 | 0.30 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.2368 | 0.2368 | 0.2368 | 0.0 | 0.98 Other | | 0.01599 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133382 ave 133382 max 133382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133382 Ave neighs/atom = 66.691 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.439909213548, Press = -1.82034785773417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8036.8924 -8036.8924 -8117.6083 -8117.6083 312.37878 312.37878 23944.699 23944.699 274.20984 274.20984 62000 -8036.9201 -8036.9201 -8119.4073 -8119.4073 319.23398 319.23398 23973.065 23973.065 -2127.1834 -2127.1834 Loop time of 21.0627 on 1 procs for 1000 steps with 2000 atoms Performance: 4.102 ns/day, 5.851 hours/ns, 47.477 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.783 | 20.783 | 20.783 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05321 | 0.05321 | 0.05321 | 0.0 | 0.25 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.19796 | 0.19796 | 0.19796 | 0.0 | 0.94 Other | | 0.02854 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4426 ave 4426 max 4426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133322 ave 133322 max 133322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133322 Ave neighs/atom = 66.661 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.448491637232, Press = -1.82546391022204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8036.9201 -8036.9201 -8119.4073 -8119.4073 319.23398 319.23398 23973.065 23973.065 -2127.1834 -2127.1834 63000 -8038.0146 -8038.0146 -8117.4426 -8117.4426 307.39463 307.39463 23954.717 23954.717 -496.73678 -496.73678 Loop time of 34.7418 on 1 procs for 1000 steps with 2000 atoms Performance: 2.487 ns/day, 9.651 hours/ns, 28.784 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.373 | 34.373 | 34.373 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04192 | 0.04192 | 0.04192 | 0.0 | 0.12 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.27514 | 0.27514 | 0.27514 | 0.0 | 0.79 Other | | 0.05195 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4458 ave 4458 max 4458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133344 ave 133344 max 133344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133344 Ave neighs/atom = 66.672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.459894211011, Press = -0.862922807388407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8038.0146 -8038.0146 -8117.4426 -8117.4426 307.39463 307.39463 23954.717 23954.717 -496.73678 -496.73678 64000 -8035.1978 -8035.1978 -8116.6268 -8116.6268 315.13871 315.13871 23946.54 23946.54 602.42337 602.42337 Loop time of 28.5401 on 1 procs for 1000 steps with 2000 atoms Performance: 3.027 ns/day, 7.928 hours/ns, 35.038 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.213 | 28.213 | 28.213 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071222 | 0.071222 | 0.071222 | 0.0 | 0.25 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.22202 | 0.22202 | 0.22202 | 0.0 | 0.78 Other | | 0.03369 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4423 ave 4423 max 4423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133306 ave 133306 max 133306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133306 Ave neighs/atom = 66.653 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.452132909868, Press = -0.611943659472459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8035.1978 -8035.1978 -8116.6268 -8116.6268 315.13871 315.13871 23946.54 23946.54 602.42337 602.42337 65000 -8037.8399 -8037.8399 -8118.1209 -8118.1209 310.69562 310.69562 23920.824 23920.824 2546.3928 2546.3928 Loop time of 27.8084 on 1 procs for 1000 steps with 2000 atoms Performance: 3.107 ns/day, 7.725 hours/ns, 35.960 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.491 | 27.491 | 27.491 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07331 | 0.07331 | 0.07331 | 0.0 | 0.26 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.22869 | 0.22869 | 0.22869 | 0.0 | 0.82 Other | | 0.0158 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4506 ave 4506 max 4506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133450 ave 133450 max 133450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133450 Ave neighs/atom = 66.725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.472963909875, Press = -1.62698978111729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8037.8399 -8037.8399 -8118.1209 -8118.1209 310.69562 310.69562 23920.824 23920.824 2546.3928 2546.3928 66000 -8035.9405 -8035.9405 -8118.2247 -8118.2247 318.44836 318.44836 23965.452 23965.452 -1675.3619 -1675.3619 Loop time of 30.6346 on 1 procs for 1000 steps with 2000 atoms Performance: 2.820 ns/day, 8.510 hours/ns, 32.643 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.211 | 30.211 | 30.211 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066223 | 0.066223 | 0.066223 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34179 | 0.34179 | 0.34179 | 0.0 | 1.12 Other | | 0.01598 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4436 ave 4436 max 4436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133546 ave 133546 max 133546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133546 Ave neighs/atom = 66.773 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.452821826911, Press = -1.77750653083117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8035.9405 -8035.9405 -8118.2247 -8118.2247 318.44836 318.44836 23965.452 23965.452 -1675.3619 -1675.3619 67000 -8042.7332 -8042.7332 -8120.9792 -8120.9792 302.82028 302.82028 23979.487 23979.487 -2873.4448 -2873.4448 Loop time of 22.1246 on 1 procs for 1000 steps with 2000 atoms Performance: 3.905 ns/day, 6.146 hours/ns, 45.198 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.858 | 21.858 | 21.858 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054497 | 0.054497 | 0.054497 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18363 | 0.18363 | 0.18363 | 0.0 | 0.83 Other | | 0.02872 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133389 ave 133389 max 133389 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133389 Ave neighs/atom = 66.6945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.433405002328, Press = 0.081224140067529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8042.7332 -8042.7332 -8120.9792 -8120.9792 302.82028 302.82028 23979.487 23979.487 -2873.4448 -2873.4448 68000 -8035.9344 -8035.9344 -8117.1197 -8117.1197 314.19537 314.19537 23903.553 23903.553 3899.7922 3899.7922 Loop time of 20.9337 on 1 procs for 1000 steps with 2000 atoms Performance: 4.127 ns/day, 5.815 hours/ns, 47.770 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.692 | 20.692 | 20.692 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041161 | 0.041161 | 0.041161 | 0.0 | 0.20 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.17151 | 0.17151 | 0.17151 | 0.0 | 0.82 Other | | 0.02862 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4434 ave 4434 max 4434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133388 ave 133388 max 133388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133388 Ave neighs/atom = 66.694 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.399713744108, Press = -0.657326439512293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8035.9344 -8035.9344 -8117.1197 -8117.1197 314.19537 314.19537 23903.553 23903.553 3899.7922 3899.7922 69000 -8037.6142 -8037.6142 -8119.145 -8119.145 315.53244 315.53244 23962.021 23962.021 -1024.9946 -1024.9946 Loop time of 18.5155 on 1 procs for 1000 steps with 2000 atoms Performance: 4.666 ns/day, 5.143 hours/ns, 54.009 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.289 | 18.289 | 18.289 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042327 | 0.042327 | 0.042327 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16835 | 0.16835 | 0.16835 | 0.0 | 0.91 Other | | 0.01598 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133605 ave 133605 max 133605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133605 Ave neighs/atom = 66.8025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.367136962327, Press = -2.06111163040088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8037.6142 -8037.6142 -8119.145 -8119.145 315.53244 315.53244 23962.021 23962.021 -1024.9946 -1024.9946 70000 -8038.4414 -8038.4414 -8117.2324 -8117.2324 304.9296 304.9296 23966.411 23966.411 -1741.3256 -1741.3256 Loop time of 16.0974 on 1 procs for 1000 steps with 2000 atoms Performance: 5.367 ns/day, 4.472 hours/ns, 62.122 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.907 | 15.907 | 15.907 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040798 | 0.040798 | 0.040798 | 0.0 | 0.25 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.13409 | 0.13409 | 0.13409 | 0.0 | 0.83 Other | | 0.01592 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4421 ave 4421 max 4421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133382 ave 133382 max 133382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133382 Ave neighs/atom = 66.691 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.315136942934, Press = -0.630974659939653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8038.4414 -8038.4414 -8117.2324 -8117.2324 304.9296 304.9296 23966.411 23966.411 -1741.3256 -1741.3256 71000 -8038.4335 -8038.4335 -8118.315 -8118.315 309.14957 309.14957 23916.18 23916.18 2864.7141 2864.7141 Loop time of 16.9443 on 1 procs for 1000 steps with 2000 atoms Performance: 5.099 ns/day, 4.707 hours/ns, 59.017 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.736 | 16.736 | 16.736 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044995 | 0.044995 | 0.044995 | 0.0 | 0.27 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14705 | 0.14705 | 0.14705 | 0.0 | 0.87 Other | | 0.01603 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4463 ave 4463 max 4463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133235 ave 133235 max 133235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133235 Ave neighs/atom = 66.6175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.309193010539, Press = 0.23611689334992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8038.4335 -8038.4335 -8118.315 -8118.315 309.14957 309.14957 23916.18 23916.18 2864.7141 2864.7141 72000 -8036.1988 -8036.1988 -8117.0513 -8117.0513 312.90756 312.90756 23930.931 23930.931 1656.0533 1656.0533 Loop time of 17.6998 on 1 procs for 1000 steps with 2000 atoms Performance: 4.881 ns/day, 4.917 hours/ns, 56.498 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.47 | 17.47 | 17.47 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064782 | 0.064782 | 0.064782 | 0.0 | 0.37 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.14873 | 0.14873 | 0.14873 | 0.0 | 0.84 Other | | 0.01598 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4481 ave 4481 max 4481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133589 ave 133589 max 133589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133589 Ave neighs/atom = 66.7945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.288157707096, Press = -1.82585026411689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8036.1988 -8036.1988 -8117.0513 -8117.0513 312.90756 312.90756 23930.931 23930.931 1656.0533 1656.0533 73000 -8042.2365 -8042.2365 -8120.1168 -8120.1168 301.4046 301.4046 23961.627 23961.627 -1482.3358 -1482.3358 Loop time of 23.1303 on 1 procs for 1000 steps with 2000 atoms Performance: 3.735 ns/day, 6.425 hours/ns, 43.233 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.791 | 22.791 | 22.791 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075309 | 0.075309 | 0.075309 | 0.0 | 0.33 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.22183 | 0.22183 | 0.22183 | 0.0 | 0.96 Other | | 0.04168 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133369 ave 133369 max 133369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133369 Ave neighs/atom = 66.6845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.260937081185, Press = -1.23117991628414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8042.2365 -8042.2365 -8120.1168 -8120.1168 301.4046 301.4046 23961.627 23961.627 -1482.3358 -1482.3358 74000 -8036.4665 -8036.4665 -8116.7705 -8116.7705 310.78499 310.78499 23974.873 23974.873 -2424.3211 -2424.3211 Loop time of 23.7399 on 1 procs for 1000 steps with 2000 atoms Performance: 3.639 ns/day, 6.594 hours/ns, 42.123 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.468 | 23.468 | 23.468 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066213 | 0.066213 | 0.066213 | 0.0 | 0.28 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.1902 | 0.1902 | 0.1902 | 0.0 | 0.80 Other | | 0.0155 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4446 ave 4446 max 4446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133394 ave 133394 max 133394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133394 Ave neighs/atom = 66.697 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.236402788702, Press = -1.31803191171658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8036.4665 -8036.4665 -8116.7705 -8116.7705 310.78499 310.78499 23974.873 23974.873 -2424.3211 -2424.3211 75000 -8038.7633 -8038.7633 -8117.8816 -8117.8816 306.19591 306.19591 23946.274 23946.274 116.65088 116.65088 Loop time of 23.2609 on 1 procs for 1000 steps with 2000 atoms Performance: 3.714 ns/day, 6.461 hours/ns, 42.991 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.916 | 22.916 | 22.916 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0687 | 0.0687 | 0.0687 | 0.0 | 0.30 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.24767 | 0.24767 | 0.24767 | 0.0 | 1.06 Other | | 0.02885 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4412 ave 4412 max 4412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133171 ave 133171 max 133171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133171 Ave neighs/atom = 66.5855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 23948.9379971282 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0