# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.880978018045426*${_u_distance} variable latticeconst_converted equal 2.880978018045426*1 lattice bcc ${latticeconst_converted} lattice bcc 2.88097801804543 Lattice spacing in x,y,z = 2.8809780 2.8809780 2.8809780 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.809780 28.809780 28.809780) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 kim_interactions Cr #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_ChoiKimSeol_2017_CoCr__MO_410167849923_000 pair_coeff * * 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 23912.2164838903 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23912.2164838903/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23912.2164838903/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23912.2164838903/(1*1*${_u_distance}) variable V0_metal equal 23912.2164838903/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23912.2164838903*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23912.2164838903 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8113.917 -8113.917 -8200 -8200 333.15 333.15 23912.216 23912.216 3845.1678 3845.1678 1000 -8023.5714 -8023.5714 -8112.0891 -8112.0891 342.57266 342.57266 24162.447 24162.447 2790.3888 2790.3888 Loop time of 26.1773 on 1 procs for 1000 steps with 2000 atoms Performance: 3.301 ns/day, 7.271 hours/ns, 38.201 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.053 | 26.053 | 26.053 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025116 | 0.025116 | 0.025116 | 0.0 | 0.10 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.08903 | 0.08903 | 0.08903 | 0.0 | 0.34 Other | | 0.01015 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8023.5714 -8023.5714 -8112.0891 -8112.0891 342.57266 342.57266 24162.447 24162.447 2790.3888 2790.3888 2000 -8023.8531 -8023.8531 -8113.0504 -8113.0504 345.20271 345.20271 24192.445 24192.445 155.0688 155.0688 Loop time of 27.3701 on 1 procs for 1000 steps with 2000 atoms Performance: 3.157 ns/day, 7.603 hours/ns, 36.536 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.252 | 27.252 | 27.252 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025179 | 0.025179 | 0.025179 | 0.0 | 0.09 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.082534 | 0.082534 | 0.082534 | 0.0 | 0.30 Other | | 0.01034 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127936.0 ave 127936 max 127936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127936 Ave neighs/atom = 63.968000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8023.8531 -8023.8531 -8113.0504 -8113.0504 345.20271 345.20271 24192.445 24192.445 155.0688 155.0688 3000 -8025.8952 -8025.8952 -8111.9021 -8111.9021 332.85533 332.85533 24212.878 24212.878 -1420.6501 -1420.6501 Loop time of 27.562 on 1 procs for 1000 steps with 2000 atoms Performance: 3.135 ns/day, 7.656 hours/ns, 36.282 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.405 | 27.405 | 27.405 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025243 | 0.025243 | 0.025243 | 0.0 | 0.09 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.12176 | 0.12176 | 0.12176 | 0.0 | 0.44 Other | | 0.01039 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127940.0 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.970000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8025.8952 -8025.8952 -8111.9021 -8111.9021 332.85533 332.85533 24212.878 24212.878 -1420.6501 -1420.6501 4000 -8022.7041 -8022.7041 -8112.6078 -8112.6078 347.9366 347.9366 24226.14 24226.14 -2685.5725 -2685.5725 Loop time of 25.4328 on 1 procs for 1000 steps with 2000 atoms Performance: 3.397 ns/day, 7.065 hours/ns, 39.319 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.316 | 25.316 | 25.316 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024924 | 0.024924 | 0.024924 | 0.0 | 0.10 Output | 4.01e-05 | 4.01e-05 | 4.01e-05 | 0.0 | 0.00 Modify | 0.081322 | 0.081322 | 0.081322 | 0.0 | 0.32 Other | | 0.01023 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127916.0 ave 127916 max 127916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127916 Ave neighs/atom = 63.958000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8022.7041 -8022.7041 -8112.6078 -8112.6078 347.9366 347.9366 24226.14 24226.14 -2685.5725 -2685.5725 5000 -8027.2273 -8027.2273 -8110.5049 -8110.5049 322.29281 322.29281 24208.564 24208.564 -861.00288 -861.00288 Loop time of 26.6181 on 1 procs for 1000 steps with 2000 atoms Performance: 3.246 ns/day, 7.394 hours/ns, 37.568 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.451 | 26.451 | 26.451 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025115 | 0.025115 | 0.025115 | 0.0 | 0.09 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.10202 | 0.10202 | 0.10202 | 0.0 | 0.38 Other | | 0.04041 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127906.0 ave 127906 max 127906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127906 Ave neighs/atom = 63.953000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 330.859381272805, Press = -333.406187400069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8027.2273 -8027.2273 -8110.5049 -8110.5049 322.29281 322.29281 24208.564 24208.564 -861.00288 -861.00288 6000 -8023.515 -8023.515 -8109.6508 -8109.6508 333.35444 333.35444 24204.848 24204.848 -547.03119 -547.03119 Loop time of 26.5212 on 1 procs for 1000 steps with 2000 atoms Performance: 3.258 ns/day, 7.367 hours/ns, 37.706 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.319 | 26.319 | 26.319 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025082 | 0.025082 | 0.025082 | 0.0 | 0.09 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.16694 | 0.16694 | 0.16694 | 0.0 | 0.63 Other | | 0.01042 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127916.0 ave 127916 max 127916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127916 Ave neighs/atom = 63.958000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.577523041077, Press = -50.1640648651912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8023.515 -8023.515 -8109.6508 -8109.6508 333.35444 333.35444 24204.848 24204.848 -547.03119 -547.03119 7000 -8026.0012 -8026.0012 -8109.2693 -8109.2693 322.2563 322.2563 24168.219 24168.219 2302.8006 2302.8006 Loop time of 26.5431 on 1 procs for 1000 steps with 2000 atoms Performance: 3.255 ns/day, 7.373 hours/ns, 37.675 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.361 | 26.361 | 26.361 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045275 | 0.045275 | 0.045275 | 0.0 | 0.17 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.12554 | 0.12554 | 0.12554 | 0.0 | 0.47 Other | | 0.01081 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127896.0 ave 127896 max 127896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127896 Ave neighs/atom = 63.948000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.1910550282, Press = -30.3389492706884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8026.0012 -8026.0012 -8109.2693 -8109.2693 322.2563 322.2563 24168.219 24168.219 2302.8006 2302.8006 8000 -8017.5726 -8017.5726 -8109.5233 -8109.5233 355.8587 355.8587 24153.253 24153.253 3914.1797 3914.1797 Loop time of 25.8312 on 1 procs for 1000 steps with 2000 atoms Performance: 3.345 ns/day, 7.175 hours/ns, 38.713 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.707 | 25.707 | 25.707 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02502 | 0.02502 | 0.02502 | 0.0 | 0.10 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.088766 | 0.088766 | 0.088766 | 0.0 | 0.34 Other | | 0.01027 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127928.0 ave 127928 max 127928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127928 Ave neighs/atom = 63.964000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.237329505302, Press = -2.80545148543544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8017.5726 -8017.5726 -8109.5233 -8109.5233 355.8587 355.8587 24153.253 24153.253 3914.1797 3914.1797 9000 -8026.1743 -8026.1743 -8112.2072 -8112.2072 332.95603 332.95603 24153.572 24153.572 3112.2305 3112.2305 Loop time of 27.6339 on 1 procs for 1000 steps with 2000 atoms Performance: 3.127 ns/day, 7.676 hours/ns, 36.187 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.473 | 27.473 | 27.473 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025181 | 0.025181 | 0.025181 | 0.0 | 0.09 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.12527 | 0.12527 | 0.12527 | 0.0 | 0.45 Other | | 0.01038 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127912.0 ave 127912 max 127912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127912 Ave neighs/atom = 63.956000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.90056292862, Press = 11.6081016636211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8026.1743 -8026.1743 -8112.2072 -8112.2072 332.95603 332.95603 24153.572 24153.572 3112.2305 3112.2305 10000 -8021.8912 -8021.8912 -8112.1383 -8112.1383 349.26592 349.26592 24198.793 24198.793 -317.2738 -317.2738 Loop time of 29.1189 on 1 procs for 1000 steps with 2000 atoms Performance: 2.967 ns/day, 8.089 hours/ns, 34.342 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.937 | 28.937 | 28.937 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045381 | 0.045381 | 0.045381 | 0.0 | 0.16 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.12657 | 0.12657 | 0.12657 | 0.0 | 0.43 Other | | 0.01032 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127932.0 ave 127932 max 127932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127932 Ave neighs/atom = 63.966000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.145429671394, Press = 7.5044858843442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8021.8912 -8021.8912 -8112.1383 -8112.1383 349.26592 349.26592 24198.793 24198.793 -317.2738 -317.2738 11000 -8026.4515 -8026.4515 -8111.4239 -8111.4239 328.85227 328.85227 24195.649 24195.649 -110.75989 -110.75989 Loop time of 25.3425 on 1 procs for 1000 steps with 2000 atoms Performance: 3.409 ns/day, 7.040 hours/ns, 39.459 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.182 | 25.182 | 25.182 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024899 | 0.024899 | 0.024899 | 0.0 | 0.10 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.1256 | 0.1256 | 0.1256 | 0.0 | 0.50 Other | | 0.01034 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127914.0 ave 127914 max 127914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127914 Ave neighs/atom = 63.957000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.122707720603, Press = 2.96856466693255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8026.4515 -8026.4515 -8111.4239 -8111.4239 328.85227 328.85227 24195.649 24195.649 -110.75989 -110.75989 12000 -8024.5207 -8024.5207 -8113.2107 -8113.2107 343.23934 343.23934 24221.293 24221.293 -2498.6884 -2498.6884 Loop time of 28.5171 on 1 procs for 1000 steps with 2000 atoms Performance: 3.030 ns/day, 7.921 hours/ns, 35.067 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.355 | 28.355 | 28.355 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025521 | 0.025521 | 0.025521 | 0.0 | 0.09 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.12607 | 0.12607 | 0.12607 | 0.0 | 0.44 Other | | 0.01037 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127894.0 ave 127894 max 127894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127894 Ave neighs/atom = 63.947000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.210308340577, Press = 0.237309493102778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8024.5207 -8024.5207 -8113.2107 -8113.2107 343.23934 343.23934 24221.293 24221.293 -2498.6884 -2498.6884 13000 -8022.9729 -8022.9729 -8107.0472 -8107.0472 325.37614 325.37614 24232.077 24232.077 -2219.5907 -2219.5907 Loop time of 26.1302 on 1 procs for 1000 steps with 2000 atoms Performance: 3.307 ns/day, 7.258 hours/ns, 38.270 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.99 | 25.99 | 25.99 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025068 | 0.025068 | 0.025068 | 0.0 | 0.10 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.10515 | 0.10515 | 0.10515 | 0.0 | 0.40 Other | | 0.01029 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127888.0 ave 127888 max 127888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127888 Ave neighs/atom = 63.944000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.193234047079, Press = -4.97442839748143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8022.9729 -8022.9729 -8107.0472 -8107.0472 325.37614 325.37614 24232.077 24232.077 -2219.5907 -2219.5907 14000 -8025.0187 -8025.0187 -8112.6745 -8112.6745 339.23702 339.23702 24217.331 24217.331 -1932.626 -1932.626 Loop time of 26.0528 on 1 procs for 1000 steps with 2000 atoms Performance: 3.316 ns/day, 7.237 hours/ns, 38.384 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.881 | 25.881 | 25.881 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025008 | 0.025008 | 0.025008 | 0.0 | 0.10 Output | 2.23e-05 | 2.23e-05 | 2.23e-05 | 0.0 | 0.00 Modify | 0.13575 | 0.13575 | 0.13575 | 0.0 | 0.52 Other | | 0.01056 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127886.0 ave 127886 max 127886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127886 Ave neighs/atom = 63.943000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.420440219657, Press = -11.4177241508902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8025.0187 -8025.0187 -8112.6745 -8112.6745 339.23702 339.23702 24217.331 24217.331 -1932.626 -1932.626 15000 -8023.5149 -8023.5149 -8109.0454 -8109.0454 331.01201 331.01201 24189.379 24189.379 875.59133 875.59133 Loop time of 28.0811 on 1 procs for 1000 steps with 2000 atoms Performance: 3.077 ns/day, 7.800 hours/ns, 35.611 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.935 | 27.935 | 27.935 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02526 | 0.02526 | 0.02526 | 0.0 | 0.09 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.11013 | 0.11013 | 0.11013 | 0.0 | 0.39 Other | | 0.01047 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127952.0 ave 127952 max 127952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127952 Ave neighs/atom = 63.976000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.456876170724, Press = -7.25187919894254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8023.5149 -8023.5149 -8109.0454 -8109.0454 331.01201 331.01201 24189.379 24189.379 875.59133 875.59133 16000 -8023.7185 -8023.7185 -8111.7012 -8111.7012 340.50222 340.50222 24185.632 24185.632 817.11539 817.11539 Loop time of 26.1496 on 1 procs for 1000 steps with 2000 atoms Performance: 3.304 ns/day, 7.264 hours/ns, 38.241 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.958 | 25.958 | 25.958 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045229 | 0.045229 | 0.045229 | 0.0 | 0.17 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.13573 | 0.13573 | 0.13573 | 0.0 | 0.52 Other | | 0.01031 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127894.0 ave 127894 max 127894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127894 Ave neighs/atom = 63.947000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.601256493361, Press = -0.725600960001755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8023.7185 -8023.7185 -8111.7012 -8111.7012 340.50222 340.50222 24185.632 24185.632 817.11539 817.11539 17000 -8024.4343 -8024.4343 -8109.2936 -8109.2936 328.41448 328.41448 24189.072 24189.072 970.45694 970.45694 Loop time of 27.3302 on 1 procs for 1000 steps with 2000 atoms Performance: 3.161 ns/day, 7.592 hours/ns, 36.590 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.209 | 27.209 | 27.209 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025188 | 0.025188 | 0.025188 | 0.0 | 0.09 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.085226 | 0.085226 | 0.085226 | 0.0 | 0.31 Other | | 0.01044 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127898.0 ave 127898 max 127898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127898 Ave neighs/atom = 63.949000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.589372349031, Press = -0.696627689189383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8024.4343 -8024.4343 -8109.2936 -8109.2936 328.41448 328.41448 24189.072 24189.072 970.45694 970.45694 18000 -8025.3197 -8025.3197 -8111.2436 -8111.2436 332.53418 332.53418 24188.265 24188.265 611.28413 611.28413 Loop time of 26.3115 on 1 procs for 1000 steps with 2000 atoms Performance: 3.284 ns/day, 7.309 hours/ns, 38.006 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.171 | 26.171 | 26.171 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025114 | 0.025114 | 0.025114 | 0.0 | 0.10 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.10503 | 0.10503 | 0.10503 | 0.0 | 0.40 Other | | 0.01018 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127890.0 ave 127890 max 127890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127890 Ave neighs/atom = 63.945000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.479924452151, Press = -0.0187646465216148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8025.3197 -8025.3197 -8111.2436 -8111.2436 332.53418 332.53418 24188.265 24188.265 611.28413 611.28413 19000 -8022.8822 -8022.8822 -8109.0859 -8109.0859 333.61704 333.61704 24197.18 24197.18 644.79373 644.79373 Loop time of 26.3006 on 1 procs for 1000 steps with 2000 atoms Performance: 3.285 ns/day, 7.306 hours/ns, 38.022 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.103 | 26.103 | 26.103 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065081 | 0.065081 | 0.065081 | 0.0 | 0.25 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.10185 | 0.10185 | 0.10185 | 0.0 | 0.39 Other | | 0.03032 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127920.0 ave 127920 max 127920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127920 Ave neighs/atom = 63.960000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.199204883942, Press = 1.76266089745296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8022.8822 -8022.8822 -8109.0859 -8109.0859 333.61704 333.61704 24197.18 24197.18 644.79373 644.79373 20000 -8025.8342 -8025.8342 -8109.3479 -8109.3479 323.20679 323.20679 24224.426 24224.426 -2106.8983 -2106.8983 Loop time of 24.2498 on 1 procs for 1000 steps with 2000 atoms Performance: 3.563 ns/day, 6.736 hours/ns, 41.237 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.129 | 24.129 | 24.129 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02519 | 0.02519 | 0.02519 | 0.0 | 0.10 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.085543 | 0.085543 | 0.085543 | 0.0 | 0.35 Other | | 0.01032 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127902.0 ave 127902 max 127902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127902 Ave neighs/atom = 63.951000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.10979252318, Press = 3.03057764850455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8025.8342 -8025.8342 -8109.3479 -8109.3479 323.20679 323.20679 24224.426 24224.426 -2106.8983 -2106.8983 21000 -8022.0122 -8022.0122 -8107.9177 -8107.9177 332.4632 332.4632 24251.481 24251.481 -3506.1765 -3506.1765 Loop time of 24.1711 on 1 procs for 1000 steps with 2000 atoms Performance: 3.575 ns/day, 6.714 hours/ns, 41.372 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.05 | 24.05 | 24.05 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025238 | 0.025238 | 0.025238 | 0.0 | 0.10 Output | 4.14e-05 | 4.14e-05 | 4.14e-05 | 0.0 | 0.00 Modify | 0.085562 | 0.085562 | 0.085562 | 0.0 | 0.35 Other | | 0.01024 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127898.0 ave 127898 max 127898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127898 Ave neighs/atom = 63.949000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.027242885205, Press = -1.77305906285189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8022.0122 -8022.0122 -8107.9177 -8107.9177 332.4632 332.4632 24251.481 24251.481 -3506.1765 -3506.1765 22000 -8025.3634 -8025.3634 -8110.4204 -8110.4204 329.17935 329.17935 24213.948 24213.948 -1041.2807 -1041.2807 Loop time of 24.118 on 1 procs for 1000 steps with 2000 atoms Performance: 3.582 ns/day, 6.699 hours/ns, 41.463 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.999 | 23.999 | 23.999 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02475 | 0.02475 | 0.02475 | 0.0 | 0.10 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.084383 | 0.084383 | 0.084383 | 0.0 | 0.35 Other | | 0.01019 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127900.0 ave 127900 max 127900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127900 Ave neighs/atom = 63.950000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.019558077841, Press = -3.19136227089134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8025.3634 -8025.3634 -8110.4204 -8110.4204 329.17935 329.17935 24213.948 24213.948 -1041.2807 -1041.2807 23000 -8024.0675 -8024.0675 -8111.1062 -8111.1062 336.84867 336.84867 24195.452 24195.452 -6.8466256 -6.8466256 Loop time of 24.1985 on 1 procs for 1000 steps with 2000 atoms Performance: 3.570 ns/day, 6.722 hours/ns, 41.325 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.078 | 24.078 | 24.078 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024795 | 0.024795 | 0.024795 | 0.0 | 0.10 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.085151 | 0.085151 | 0.085151 | 0.0 | 0.35 Other | | 0.01024 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127882.0 ave 127882 max 127882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127882 Ave neighs/atom = 63.941000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.164060652197, Press = -2.91049225177171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8024.0675 -8024.0675 -8111.1062 -8111.1062 336.84867 336.84867 24195.452 24195.452 -6.8466256 -6.8466256 24000 -8024.7134 -8024.7134 -8110.2616 -8110.2616 331.08036 331.08036 24182.765 24182.765 1287.5849 1287.5849 Loop time of 25.2164 on 1 procs for 1000 steps with 2000 atoms Performance: 3.426 ns/day, 7.005 hours/ns, 39.657 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.092 | 25.092 | 25.092 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025557 | 0.025557 | 0.025557 | 0.0 | 0.10 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.088726 | 0.088726 | 0.088726 | 0.0 | 0.35 Other | | 0.01035 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127950.0 ave 127950 max 127950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127950 Ave neighs/atom = 63.975000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.19316243486, Press = -0.817699251560401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8024.7134 -8024.7134 -8110.2616 -8110.2616 331.08036 331.08036 24182.765 24182.765 1287.5849 1287.5849 25000 -8027.7896 -8027.7896 -8112.1944 -8112.1944 326.65514 326.65514 24174.491 24174.491 1495.4323 1495.4323 Loop time of 24.5972 on 1 procs for 1000 steps with 2000 atoms Performance: 3.513 ns/day, 6.833 hours/ns, 40.655 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.421 | 24.421 | 24.421 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055035 | 0.055035 | 0.055035 | 0.0 | 0.22 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.11089 | 0.11089 | 0.11089 | 0.0 | 0.45 Other | | 0.01059 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127898.0 ave 127898 max 127898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127898 Ave neighs/atom = 63.949000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.168439199977, Press = -1.17628624987683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8027.7896 -8027.7896 -8112.1944 -8112.1944 326.65514 326.65514 24174.491 24174.491 1495.4323 1495.4323 26000 -8024.1109 -8024.1109 -8111.713 -8111.713 339.02918 339.02918 24157.306 24157.306 2993.1251 2993.1251 Loop time of 22.9146 on 1 procs for 1000 steps with 2000 atoms Performance: 3.771 ns/day, 6.365 hours/ns, 43.640 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.793 | 22.793 | 22.793 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025174 | 0.025174 | 0.025174 | 0.0 | 0.11 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.085709 | 0.085709 | 0.085709 | 0.0 | 0.37 Other | | 0.01044 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127902.0 ave 127902 max 127902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127902 Ave neighs/atom = 63.951000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.074272174448, Press = 0.349759746311809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8024.1109 -8024.1109 -8111.713 -8111.713 339.02918 339.02918 24157.306 24157.306 2993.1251 2993.1251 27000 -8024.6204 -8024.6204 -8109.9445 -8109.9445 330.21333 330.21333 24160.47 24160.47 2812.4837 2812.4837 Loop time of 22.3732 on 1 procs for 1000 steps with 2000 atoms Performance: 3.862 ns/day, 6.215 hours/ns, 44.696 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.25 | 22.25 | 22.25 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025221 | 0.025221 | 0.025221 | 0.0 | 0.11 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.086396 | 0.086396 | 0.086396 | 0.0 | 0.39 Other | | 0.01179 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127924.0 ave 127924 max 127924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127924 Ave neighs/atom = 63.962000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.895784458909, Press = 4.12803847163557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8024.6204 -8024.6204 -8109.9445 -8109.9445 330.21333 330.21333 24160.47 24160.47 2812.4837 2812.4837 28000 -8026.6035 -8026.6035 -8109.9747 -8109.9747 322.65494 322.65494 24191.172 24191.172 399.43828 399.43828 Loop time of 22.4585 on 1 procs for 1000 steps with 2000 atoms Performance: 3.847 ns/day, 6.238 hours/ns, 44.527 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.337 | 22.337 | 22.337 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025075 | 0.025075 | 0.025075 | 0.0 | 0.11 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.085559 | 0.085559 | 0.085559 | 0.0 | 0.38 Other | | 0.01042 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127928.0 ave 127928 max 127928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127928 Ave neighs/atom = 63.964000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.853193668075, Press = 3.07587673230856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8026.6035 -8026.6035 -8109.9747 -8109.9747 322.65494 322.65494 24191.172 24191.172 399.43828 399.43828 29000 -8020.8839 -8020.8839 -8106.6085 -8106.6085 331.76305 331.76305 24214.936 24214.936 -495.90731 -495.90731 Loop time of 21.7004 on 1 procs for 1000 steps with 2000 atoms Performance: 3.981 ns/day, 6.028 hours/ns, 46.082 timesteps/s 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.575 | 21.575 | 21.575 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024871 | 0.024871 | 0.024871 | 0.0 | 0.11 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.089954 | 0.089954 | 0.089954 | 0.0 | 0.41 Other | | 0.01021 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127910.0 ave 127910 max 127910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127910 Ave neighs/atom = 63.955000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.963196803463, Press = 0.354792622805264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8020.8839 -8020.8839 -8106.6085 -8106.6085 331.76305 331.76305 24214.936 24214.936 -495.90731 -495.90731 30000 -8026.4554 -8026.4554 -8112.0027 -8112.0027 331.07676 331.07676 24208.319 24208.319 -1222.0507 -1222.0507 Loop time of 22.0055 on 1 procs for 1000 steps with 2000 atoms Performance: 3.926 ns/day, 6.113 hours/ns, 45.443 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.885 | 21.885 | 21.885 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024733 | 0.024733 | 0.024733 | 0.0 | 0.11 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.085303 | 0.085303 | 0.085303 | 0.0 | 0.39 Other | | 0.01033 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127880.0 ave 127880 max 127880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127880 Ave neighs/atom = 63.940000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.960632597838, Press = -0.701221223629674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8026.4554 -8026.4554 -8112.0027 -8112.0027 331.07676 331.07676 24208.319 24208.319 -1222.0507 -1222.0507 31000 -8023.9819 -8023.9819 -8109.9004 -8109.9004 332.51352 332.51352 24219.617 24219.617 -1705.2814 -1705.2814 Loop time of 23.3634 on 1 procs for 1000 steps with 2000 atoms Performance: 3.698 ns/day, 6.490 hours/ns, 42.802 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.24 | 23.24 | 23.24 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025106 | 0.025106 | 0.025106 | 0.0 | 0.11 Output | 2.25e-05 | 2.25e-05 | 2.25e-05 | 0.0 | 0.00 Modify | 0.087896 | 0.087896 | 0.087896 | 0.0 | 0.38 Other | | 0.01025 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127918.0 ave 127918 max 127918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127918 Ave neighs/atom = 63.959000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.86437825688, Press = -2.00313106657127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8023.9819 -8023.9819 -8109.9004 -8109.9004 332.51352 332.51352 24219.617 24219.617 -1705.2814 -1705.2814 32000 -8024.7274 -8024.7274 -8110.878 -8110.878 333.41192 333.41192 24190.025 24190.025 509.00406 509.00406 Loop time of 22.7788 on 1 procs for 1000 steps with 2000 atoms Performance: 3.793 ns/day, 6.327 hours/ns, 43.900 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.619 | 22.619 | 22.619 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024981 | 0.024981 | 0.024981 | 0.0 | 0.11 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.12502 | 0.12502 | 0.12502 | 0.0 | 0.55 Other | | 0.01022 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127894.0 ave 127894 max 127894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127894 Ave neighs/atom = 63.947000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.765936668818, Press = -5.74616513500861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8024.7274 -8024.7274 -8110.878 -8110.878 333.41192 333.41192 24190.025 24190.025 509.00406 509.00406 33000 -8027.3226 -8027.3226 -8112.4319 -8112.4319 329.38198 329.38198 24149.727 24149.727 3188.9598 3188.9598 Loop time of 22.6445 on 1 procs for 1000 steps with 2000 atoms Performance: 3.815 ns/day, 6.290 hours/ns, 44.161 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.503 | 22.503 | 22.503 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025114 | 0.025114 | 0.025114 | 0.0 | 0.11 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.10605 | 0.10605 | 0.10605 | 0.0 | 0.47 Other | | 0.01042 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127916.0 ave 127916 max 127916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127916 Ave neighs/atom = 63.958000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.684700344594, Press = -2.6426205504364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8027.3226 -8027.3226 -8112.4319 -8112.4319 329.38198 329.38198 24149.727 24149.727 3188.9598 3188.9598 34000 -8024.9674 -8024.9674 -8108.9413 -8108.9413 324.9877 324.9877 24161.487 24161.487 3210.3456 3210.3456 Loop time of 22.9264 on 1 procs for 1000 steps with 2000 atoms Performance: 3.769 ns/day, 6.368 hours/ns, 43.618 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.807 | 22.807 | 22.807 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024681 | 0.024681 | 0.024681 | 0.0 | 0.11 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.08454 | 0.08454 | 0.08454 | 0.0 | 0.37 Other | | 0.01045 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127928.0 ave 127928 max 127928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127928 Ave neighs/atom = 63.964000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.530238754194, Press = 0.357428746826699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8024.9674 -8024.9674 -8108.9413 -8108.9413 324.9877 324.9877 24161.487 24161.487 3210.3456 3210.3456 35000 -8025.757 -8025.757 -8111.1232 -8111.1232 330.37608 330.37608 24178.831 24178.831 1363.4192 1363.4192 Loop time of 22.0487 on 1 procs for 1000 steps with 2000 atoms Performance: 3.919 ns/day, 6.125 hours/ns, 45.354 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.929 | 21.929 | 21.929 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024882 | 0.024882 | 0.024882 | 0.0 | 0.11 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.084634 | 0.084634 | 0.084634 | 0.0 | 0.38 Other | | 0.01018 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127928.0 ave 127928 max 127928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127928 Ave neighs/atom = 63.964000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.492045571225, Press = 1.134359287336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8025.757 -8025.757 -8111.1232 -8111.1232 330.37608 330.37608 24178.831 24178.831 1363.4192 1363.4192 36000 -8023.328 -8023.328 -8110.339 -8110.339 336.7415 336.7415 24203.919 24203.919 -520.18099 -520.18099 Loop time of 22.2793 on 1 procs for 1000 steps with 2000 atoms Performance: 3.878 ns/day, 6.189 hours/ns, 44.885 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.16 | 22.16 | 22.16 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024864 | 0.024864 | 0.024864 | 0.0 | 0.11 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.0847 | 0.0847 | 0.0847 | 0.0 | 0.38 Other | | 0.0102 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127930.0 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 63.965000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.441019309445, Press = 0.862697777535006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8023.328 -8023.328 -8110.339 -8110.339 336.7415 336.7415 24203.919 24203.919 -520.18099 -520.18099 37000 -8030.4048 -8030.4048 -8113.2259 -8113.2259 320.52611 320.52611 24205.589 24205.589 -1352.0418 -1352.0418 Loop time of 22.8404 on 1 procs for 1000 steps with 2000 atoms Performance: 3.783 ns/day, 6.345 hours/ns, 43.782 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.717 | 22.717 | 22.717 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025497 | 0.025497 | 0.025497 | 0.0 | 0.11 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.087672 | 0.087672 | 0.087672 | 0.0 | 0.38 Other | | 0.0104 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127930.0 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 63.965000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.402218009319, Press = 0.23871153362295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8030.4048 -8030.4048 -8113.2259 -8113.2259 320.52611 320.52611 24205.589 24205.589 -1352.0418 -1352.0418 38000 -8023.1539 -8023.1539 -8108.6998 -8108.6998 331.07178 331.07178 24229.839 24229.839 -2090.2678 -2090.2678 Loop time of 25.8296 on 1 procs for 1000 steps with 2000 atoms Performance: 3.345 ns/day, 7.175 hours/ns, 38.715 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.699 | 25.699 | 25.699 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025706 | 0.025706 | 0.025706 | 0.0 | 0.10 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.094048 | 0.094048 | 0.094048 | 0.0 | 0.36 Other | | 0.01064 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4116.00 ave 4116 max 4116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127928.0 ave 127928 max 127928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127928 Ave neighs/atom = 63.964000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.324289562788, Press = -0.92528485411942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8023.1539 -8023.1539 -8108.6998 -8108.6998 331.07178 331.07178 24229.839 24229.839 -2090.2678 -2090.2678 39000 -8025.911 -8025.911 -8111.6227 -8111.6227 331.71293 331.71293 24212.175 24212.175 -1176.6994 -1176.6994 Loop time of 22.6658 on 1 procs for 1000 steps with 2000 atoms Performance: 3.812 ns/day, 6.296 hours/ns, 44.119 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.539 | 22.539 | 22.539 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025011 | 0.025011 | 0.025011 | 0.0 | 0.11 Output | 2.18e-05 | 2.18e-05 | 2.18e-05 | 0.0 | 0.00 Modify | 0.091144 | 0.091144 | 0.091144 | 0.0 | 0.40 Other | | 0.01025 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127926.0 ave 127926 max 127926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127926 Ave neighs/atom = 63.963000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.27369192992, Press = -2.87481578407165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8025.911 -8025.911 -8111.6227 -8111.6227 331.71293 331.71293 24212.175 24212.175 -1176.6994 -1176.6994 40000 -8022.4541 -8022.4541 -8108.7296 -8108.7296 333.89504 333.89504 24191.399 24191.399 927.0226 927.0226 Loop time of 22.4836 on 1 procs for 1000 steps with 2000 atoms Performance: 3.843 ns/day, 6.245 hours/ns, 44.477 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.363 | 22.363 | 22.363 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025062 | 0.025062 | 0.025062 | 0.0 | 0.11 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.085564 | 0.085564 | 0.085564 | 0.0 | 0.38 Other | | 0.01034 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127922.0 ave 127922 max 127922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127922 Ave neighs/atom = 63.961000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.263737175107, Press = -2.16236619303034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8022.4541 -8022.4541 -8108.7296 -8108.7296 333.89504 333.89504 24191.399 24191.399 927.0226 927.0226 41000 -8023.9995 -8023.9995 -8111.8104 -8111.8104 339.83713 339.83713 24178.478 24178.478 1247.7874 1247.7874 Loop time of 21.933 on 1 procs for 1000 steps with 2000 atoms Performance: 3.939 ns/day, 6.093 hours/ns, 45.593 timesteps/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.812 | 21.812 | 21.812 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024954 | 0.024954 | 0.024954 | 0.0 | 0.11 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.085296 | 0.085296 | 0.085296 | 0.0 | 0.39 Other | | 0.01025 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127942.0 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.286376631828, Press = -0.446864505815316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8023.9995 -8023.9995 -8111.8104 -8111.8104 339.83713 339.83713 24178.478 24178.478 1247.7874 1247.7874 42000 -8022.2122 -8022.2122 -8108.1234 -8108.1234 332.48513 332.48513 24189.714 24189.714 1141.4706 1141.4706 Loop time of 21.8232 on 1 procs for 1000 steps with 2000 atoms Performance: 3.959 ns/day, 6.062 hours/ns, 45.823 timesteps/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.702 | 21.702 | 21.702 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024866 | 0.024866 | 0.024866 | 0.0 | 0.11 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.086216 | 0.086216 | 0.086216 | 0.0 | 0.40 Other | | 0.01017 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127914.0 ave 127914 max 127914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127914 Ave neighs/atom = 63.957000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.361649298951, Press = 0.076878806878189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8022.2122 -8022.2122 -8108.1234 -8108.1234 332.48513 332.48513 24189.714 24189.714 1141.4706 1141.4706 43000 -8022.7566 -8022.7566 -8110.177 -8110.177 338.32613 338.32613 24192.011 24192.011 512.04189 512.04189 Loop time of 22.2497 on 1 procs for 1000 steps with 2000 atoms Performance: 3.883 ns/day, 6.180 hours/ns, 44.944 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.128 | 22.128 | 22.128 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024702 | 0.024702 | 0.024702 | 0.0 | 0.11 Output | 0.0013598 | 0.0013598 | 0.0013598 | 0.0 | 0.01 Modify | 0.08504 | 0.08504 | 0.08504 | 0.0 | 0.38 Other | | 0.0103 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127906.0 ave 127906 max 127906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127906 Ave neighs/atom = 63.953000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.328395583301, Press = 0.216800196448125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8022.7566 -8022.7566 -8110.177 -8110.177 338.32613 338.32613 24192.011 24192.011 512.04189 512.04189 44000 -8028.5484 -8028.5484 -8111.6446 -8111.6446 321.59091 321.59091 24191.75 24191.75 70.846635 70.846635 Loop time of 21.7248 on 1 procs for 1000 steps with 2000 atoms Performance: 3.977 ns/day, 6.035 hours/ns, 46.030 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.604 | 21.604 | 21.604 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02496 | 0.02496 | 0.02496 | 0.0 | 0.11 Output | 5.56e-05 | 5.56e-05 | 5.56e-05 | 0.0 | 0.00 Modify | 0.085717 | 0.085717 | 0.085717 | 0.0 | 0.39 Other | | 0.01032 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127914.0 ave 127914 max 127914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127914 Ave neighs/atom = 63.957000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.276687861134, Press = 0.470863033110461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8028.5484 -8028.5484 -8111.6446 -8111.6446 321.59091 321.59091 24191.75 24191.75 70.846635 70.846635 45000 -8023.6366 -8023.6366 -8108.783 -8108.783 329.5254 329.5254 24219.884 24219.884 -1244.4252 -1244.4252 Loop time of 22.2367 on 1 procs for 1000 steps with 2000 atoms Performance: 3.885 ns/day, 6.177 hours/ns, 44.971 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.112 | 22.112 | 22.112 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025821 | 0.025821 | 0.025821 | 0.0 | 0.12 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.088312 | 0.088312 | 0.088312 | 0.0 | 0.40 Other | | 0.01066 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127938.0 ave 127938 max 127938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127938 Ave neighs/atom = 63.969000 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 24197.0666068641 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0