# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.867570169270039*${_u_distance} variable latticeconst_converted equal 2.867570169270039*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86757016927004 Lattice spacing in x,y,z = 2.8675702 2.8675702 2.8675702 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.675702 28.675702 28.675702) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_000 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23579.9110015415 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23579.9110015415/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23579.9110015415/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23579.9110015415/(1*1*${_u_distance}) variable V0_metal equal 23579.9110015415/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23579.9110015415*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23579.9110015415 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8489.4197 -8489.4197 -8559.9992 -8559.9992 273.15 273.15 23579.911 23579.911 3197.1008 3197.1008 1000 -8420.3229 -8420.3229 -8490.8669 -8490.8669 273.01273 273.01273 23768.843 23768.843 -2.4176827 -2.4176827 Loop time of 103.723 on 1 procs for 1000 steps with 2000 atoms Performance: 0.833 ns/day, 28.812 hours/ns, 9.641 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.55 | 103.55 | 103.55 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026068 | 0.026068 | 0.026068 | 0.0 | 0.03 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.12265 | 0.12265 | 0.12265 | 0.0 | 0.12 Other | | 0.02155 | | | 0.02 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8420.3229 -8420.3229 -8490.8669 -8490.8669 273.01273 273.01273 23768.843 23768.843 -2.4176827 -2.4176827 2000 -8417.7377 -8417.7377 -8487.1191 -8487.1191 268.51299 268.51299 23804.83 23804.83 -2211.0087 -2211.0087 Loop time of 138.236 on 1 procs for 1000 steps with 2000 atoms Performance: 0.625 ns/day, 38.399 hours/ns, 7.234 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.95 | 137.95 | 137.95 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078606 | 0.078606 | 0.078606 | 0.0 | 0.06 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.14653 | 0.14653 | 0.14653 | 0.0 | 0.11 Other | | 0.0647 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239542.0 ave 239542 max 239542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239542 Ave neighs/atom = 119.77100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8417.7377 -8417.7377 -8487.1191 -8487.1191 268.51299 268.51299 23804.83 23804.83 -2211.0087 -2211.0087 3000 -8420.559 -8420.559 -8489.7778 -8489.7778 267.88394 267.88394 23771.976 23771.976 -116.12047 -116.12047 Loop time of 142.534 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.593 hours/ns, 7.016 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.35 | 142.35 | 142.35 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045993 | 0.045993 | 0.045993 | 0.0 | 0.03 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.12526 | 0.12526 | 0.12526 | 0.0 | 0.09 Other | | 0.01275 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239132.0 ave 239132 max 239132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239132 Ave neighs/atom = 119.56600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8420.559 -8420.559 -8489.7778 -8489.7778 267.88394 267.88394 23771.976 23771.976 -116.12047 -116.12047 4000 -8417.5363 -8417.5363 -8486.6817 -8486.6817 267.59981 267.59981 23754.631 23754.631 1400.0427 1400.0427 Loop time of 137.859 on 1 procs for 1000 steps with 2000 atoms Performance: 0.627 ns/day, 38.294 hours/ns, 7.254 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.65 | 137.65 | 137.65 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025937 | 0.025937 | 0.025937 | 0.0 | 0.02 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.16992 | 0.16992 | 0.16992 | 0.0 | 0.12 Other | | 0.01145 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239304.0 ave 239304 max 239304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239304 Ave neighs/atom = 119.65200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8417.5363 -8417.5363 -8486.6817 -8486.6817 267.59981 267.59981 23754.631 23754.631 1400.0427 1400.0427 5000 -8421.0319 -8421.0319 -8490.3003 -8490.3003 268.07608 268.07608 23781.013 23781.013 -858.80684 -858.80684 Loop time of 141.114 on 1 procs for 1000 steps with 2000 atoms Performance: 0.612 ns/day, 39.198 hours/ns, 7.086 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.87 | 140.87 | 140.87 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025911 | 0.025911 | 0.025911 | 0.0 | 0.02 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.1714 | 0.1714 | 0.1714 | 0.0 | 0.12 Other | | 0.0515 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239996.0 ave 239996 max 239996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239996 Ave neighs/atom = 119.99800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 268.883797634216, Press = 733.828350569068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8421.0319 -8421.0319 -8490.3003 -8490.3003 268.07608 268.07608 23781.013 23781.013 -858.80684 -858.80684 6000 -8420.4884 -8420.4884 -8488.7542 -8488.7542 264.19566 264.19566 23774.294 23774.294 -284.16721 -284.16721 Loop time of 136.884 on 1 procs for 1000 steps with 2000 atoms Performance: 0.631 ns/day, 38.023 hours/ns, 7.305 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.7 | 136.7 | 136.7 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025968 | 0.025968 | 0.025968 | 0.0 | 0.02 Output | 2.58e-05 | 2.58e-05 | 2.58e-05 | 0.0 | 0.00 Modify | 0.15115 | 0.15115 | 0.15115 | 0.0 | 0.11 Other | | 0.01154 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239086.0 ave 239086 max 239086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239086 Ave neighs/atom = 119.54300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.048134215198, Press = 12.9752511936609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8420.4884 -8420.4884 -8488.7542 -8488.7542 264.19566 264.19566 23774.294 23774.294 -284.16721 -284.16721 7000 -8418.8951 -8418.8951 -8489.5317 -8489.5317 273.37091 273.37091 23753.008 23753.008 1222.4143 1222.4143 Loop time of 137.056 on 1 procs for 1000 steps with 2000 atoms Performance: 0.630 ns/day, 38.071 hours/ns, 7.296 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.84 | 136.84 | 136.84 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066026 | 0.066026 | 0.066026 | 0.0 | 0.05 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.12989 | 0.12989 | 0.12989 | 0.0 | 0.09 Other | | 0.0184 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239500.0 ave 239500 max 239500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239500 Ave neighs/atom = 119.75000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.838459586666, Press = 12.590678399158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8418.8951 -8418.8951 -8489.5317 -8489.5317 273.37091 273.37091 23753.008 23753.008 1222.4143 1222.4143 8000 -8422.431 -8422.431 -8492.3861 -8492.3861 270.73351 270.73351 23753.936 23753.936 751.53333 751.53333 Loop time of 141.013 on 1 procs for 1000 steps with 2000 atoms Performance: 0.613 ns/day, 39.170 hours/ns, 7.092 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 140.72 | 140.72 | 140.72 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065962 | 0.065962 | 0.065962 | 0.0 | 0.05 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.21968 | 0.21968 | 0.21968 | 0.0 | 0.16 Other | | 0.01159 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239684.0 ave 239684 max 239684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239684 Ave neighs/atom = 119.84200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.328515778035, Press = 28.5479173814558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8422.431 -8422.431 -8492.3861 -8492.3861 270.73351 270.73351 23753.936 23753.936 751.53333 751.53333 9000 -8413.0801 -8413.0801 -8486.8062 -8486.8062 285.32744 285.32744 23827.768 23827.768 -3362.7126 -3362.7126 Loop time of 134.18 on 1 procs for 1000 steps with 2000 atoms Performance: 0.644 ns/day, 37.272 hours/ns, 7.453 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.95 | 133.95 | 133.95 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061426 | 0.061426 | 0.061426 | 0.0 | 0.05 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.15713 | 0.15713 | 0.15713 | 0.0 | 0.12 Other | | 0.01132 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239512.0 ave 239512 max 239512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239512 Ave neighs/atom = 119.75600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.61158433903, Press = 11.0470869290927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8413.0801 -8413.0801 -8486.8062 -8486.8062 285.32744 285.32744 23827.768 23827.768 -3362.7126 -3362.7126 10000 -8419.289 -8419.289 -8490.2685 -8490.2685 274.69819 274.69819 23775.848 23775.848 -395.20558 -395.20558 Loop time of 135.727 on 1 procs for 1000 steps with 2000 atoms Performance: 0.637 ns/day, 37.702 hours/ns, 7.368 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.55 | 135.55 | 135.55 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045842 | 0.045842 | 0.045842 | 0.0 | 0.03 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.12153 | 0.12153 | 0.12153 | 0.0 | 0.09 Other | | 0.01166 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238698.0 ave 238698 max 238698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238698 Ave neighs/atom = 119.34900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.990464239736, Press = -10.2083645516061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8419.289 -8419.289 -8490.2685 -8490.2685 274.69819 274.69819 23775.848 23775.848 -395.20558 -395.20558 11000 -8418.9355 -8418.9355 -8490.0254 -8490.0254 275.12502 275.12502 23750.113 23750.113 1462.9109 1462.9109 Loop time of 130.315 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.199 hours/ns, 7.674 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.08 | 130.08 | 130.08 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045656 | 0.045656 | 0.045656 | 0.0 | 0.04 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.17562 | 0.17562 | 0.17562 | 0.0 | 0.13 Other | | 0.01131 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239378.0 ave 239378 max 239378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239378 Ave neighs/atom = 119.68900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.078137476485, Press = 9.80196094414649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8418.9355 -8418.9355 -8490.0254 -8490.0254 275.12502 275.12502 23750.113 23750.113 1462.9109 1462.9109 12000 -8420.2393 -8420.2393 -8489.2697 -8489.2697 267.15512 267.15512 23779.406 23779.406 -576.30678 -576.30678 Loop time of 133.975 on 1 procs for 1000 steps with 2000 atoms Performance: 0.645 ns/day, 37.215 hours/ns, 7.464 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.72 | 133.72 | 133.72 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04592 | 0.04592 | 0.04592 | 0.0 | 0.03 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.174 | 0.174 | 0.174 | 0.0 | 0.13 Other | | 0.03128 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239900.0 ave 239900 max 239900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239900 Ave neighs/atom = 119.95000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.862216371615, Press = 10.8928040965234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8420.2393 -8420.2393 -8489.2697 -8489.2697 267.15512 267.15512 23779.406 23779.406 -576.30678 -576.30678 13000 -8421.9553 -8421.9553 -8490.9346 -8490.9346 266.95669 266.95669 23784.381 23784.381 -1087.8824 -1087.8824 Loop time of 129.192 on 1 procs for 1000 steps with 2000 atoms Performance: 0.669 ns/day, 35.887 hours/ns, 7.740 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.96 | 128.96 | 128.96 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035823 | 0.035823 | 0.035823 | 0.0 | 0.03 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.18014 | 0.18014 | 0.18014 | 0.0 | 0.14 Other | | 0.01141 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239166.0 ave 239166 max 239166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239166 Ave neighs/atom = 119.58300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.7606280128, Press = 1.62671022335654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8421.9553 -8421.9553 -8490.9346 -8490.9346 266.95669 266.95669 23784.381 23784.381 -1087.8824 -1087.8824 14000 -8419.4773 -8419.4773 -8489.3274 -8489.3274 270.32736 270.32736 23739.935 23739.935 2252.6366 2252.6366 Loop time of 127.003 on 1 procs for 1000 steps with 2000 atoms Performance: 0.680 ns/day, 35.279 hours/ns, 7.874 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.78 | 126.78 | 126.78 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045698 | 0.045698 | 0.045698 | 0.0 | 0.04 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.16889 | 0.16889 | 0.16889 | 0.0 | 0.13 Other | | 0.01147 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239096.0 ave 239096 max 239096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239096 Ave neighs/atom = 119.54800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.510960753076, Press = 3.06567281545965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8419.4773 -8419.4773 -8489.3274 -8489.3274 270.32736 270.32736 23739.935 23739.935 2252.6366 2252.6366 15000 -8421.2638 -8421.2638 -8491.2735 -8491.2735 270.94485 270.94485 23750.676 23750.676 1266.5286 1266.5286 Loop time of 125.142 on 1 procs for 1000 steps with 2000 atoms Performance: 0.690 ns/day, 34.762 hours/ns, 7.991 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.86 | 124.86 | 124.86 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026082 | 0.026082 | 0.026082 | 0.0 | 0.02 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.24888 | 0.24888 | 0.24888 | 0.0 | 0.20 Other | | 0.0114 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240092.0 ave 240092 max 240092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240092 Ave neighs/atom = 120.04600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.58375209887, Press = 16.1692740693182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8421.2638 -8421.2638 -8491.2735 -8491.2735 270.94485 270.94485 23750.676 23750.676 1266.5286 1266.5286 16000 -8420.0924 -8420.0924 -8491.0396 -8491.0396 274.57326 274.57326 23830.623 23830.623 -4317.3433 -4317.3433 Loop time of 126.903 on 1 procs for 1000 steps with 2000 atoms Performance: 0.681 ns/day, 35.251 hours/ns, 7.880 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.66 | 126.66 | 126.66 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048678 | 0.048678 | 0.048678 | 0.0 | 0.04 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.18524 | 0.18524 | 0.18524 | 0.0 | 0.15 Other | | 0.01155 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239546.0 ave 239546 max 239546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239546 Ave neighs/atom = 119.77300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.626509842896, Press = 5.47592406574954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8420.0924 -8420.0924 -8491.0396 -8491.0396 274.57326 274.57326 23830.623 23830.623 -4317.3433 -4317.3433 17000 -8419.0292 -8419.0292 -8489.9357 -8489.9357 274.41529 274.41529 23774.237 23774.237 -168.25019 -168.25019 Loop time of 114.392 on 1 procs for 1000 steps with 2000 atoms Performance: 0.755 ns/day, 31.775 hours/ns, 8.742 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.15 | 114.15 | 114.15 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046057 | 0.046057 | 0.046057 | 0.0 | 0.04 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.16873 | 0.16873 | 0.16873 | 0.0 | 0.15 Other | | 0.03125 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238370.0 ave 238370 max 238370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238370 Ave neighs/atom = 119.18500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.727532654928, Press = 0.118058545505748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8419.0292 -8419.0292 -8489.9357 -8489.9357 274.41529 274.41529 23774.237 23774.237 -168.25019 -168.25019 18000 -8418.2716 -8418.2716 -8489.8362 -8489.8362 276.96261 276.96261 23747.67 23747.67 1676.0534 1676.0534 Loop time of 113.112 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.420 hours/ns, 8.841 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.88 | 112.88 | 112.88 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027831 | 0.027831 | 0.027831 | 0.0 | 0.02 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.16901 | 0.16901 | 0.16901 | 0.0 | 0.15 Other | | 0.03137 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239368.0 ave 239368 max 239368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239368 Ave neighs/atom = 119.68400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.600904113685, Press = 4.96249758654554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8418.2716 -8418.2716 -8489.8362 -8489.8362 276.96261 276.96261 23747.67 23747.67 1676.0534 1676.0534 19000 -8419.0396 -8419.0396 -8488.5401 -8488.5401 268.97417 268.97417 23776.971 23776.971 -220.93501 -220.93501 Loop time of 109.04 on 1 procs for 1000 steps with 2000 atoms Performance: 0.792 ns/day, 30.289 hours/ns, 9.171 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.83 | 108.83 | 108.83 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045703 | 0.045703 | 0.045703 | 0.0 | 0.04 Output | 4.21e-05 | 4.21e-05 | 4.21e-05 | 0.0 | 0.00 Modify | 0.14882 | 0.14882 | 0.14882 | 0.0 | 0.14 Other | | 0.0112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239878.0 ave 239878 max 239878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239878 Ave neighs/atom = 119.93900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.575214855856, Press = 6.75760378773293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8419.0396 -8419.0396 -8488.5401 -8488.5401 268.97417 268.97417 23776.971 23776.971 -220.93501 -220.93501 20000 -8418.8571 -8418.8571 -8488.8293 -8488.8293 270.79962 270.79962 23819.916 23819.916 -3240.6185 -3240.6185 Loop time of 115.737 on 1 procs for 1000 steps with 2000 atoms Performance: 0.747 ns/day, 32.149 hours/ns, 8.640 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.55 | 115.55 | 115.55 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065901 | 0.065901 | 0.065901 | 0.0 | 0.06 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.10518 | 0.10518 | 0.10518 | 0.0 | 0.09 Other | | 0.01154 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239370.0 ave 239370 max 239370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239370 Ave neighs/atom = 119.68500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.448834350725, Press = 1.56554997439911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8418.8571 -8418.8571 -8488.8293 -8488.8293 270.79962 270.79962 23819.916 23819.916 -3240.6185 -3240.6185 21000 -8419.8246 -8419.8246 -8491.3309 -8491.3309 276.73687 276.73687 23746.302 23746.302 1609.191 1609.191 Loop time of 113.379 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.494 hours/ns, 8.820 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.23 | 113.23 | 113.23 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025428 | 0.025428 | 0.025428 | 0.0 | 0.02 Output | 5.94e-05 | 5.94e-05 | 5.94e-05 | 0.0 | 0.00 Modify | 0.11008 | 0.11008 | 0.11008 | 0.0 | 0.10 Other | | 0.01138 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238552.0 ave 238552 max 238552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238552 Ave neighs/atom = 119.27600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.476110019885, Press = -2.5298645153044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8419.8246 -8419.8246 -8491.3309 -8491.3309 276.73687 276.73687 23746.302 23746.302 1609.191 1609.191 22000 -8417.479 -8417.479 -8489.8523 -8489.8523 280.09231 280.09231 23753.128 23753.128 1408.3719 1408.3719 Loop time of 107.771 on 1 procs for 1000 steps with 2000 atoms Performance: 0.802 ns/day, 29.936 hours/ns, 9.279 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.51 | 107.51 | 107.51 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077922 | 0.077922 | 0.077922 | 0.0 | 0.07 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.17449 | 0.17449 | 0.17449 | 0.0 | 0.16 Other | | 0.01113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239528.0 ave 239528 max 239528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239528 Ave neighs/atom = 119.76400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.685670022456, Press = 4.4158913249399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8417.479 -8417.479 -8489.8523 -8489.8523 280.09231 280.09231 23753.128 23753.128 1408.3719 1408.3719 23000 -8418.6782 -8418.6782 -8488.3323 -8488.3323 269.56841 269.56841 23780.628 23780.628 -475.89271 -475.89271 Loop time of 113.041 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.400 hours/ns, 8.846 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.88 | 112.88 | 112.88 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025513 | 0.025513 | 0.025513 | 0.0 | 0.02 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.1194 | 0.1194 | 0.1194 | 0.0 | 0.11 Other | | 0.01128 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239546.0 ave 239546 max 239546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239546 Ave neighs/atom = 119.77300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.779949698022, Press = 4.93026836860139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8418.6782 -8418.6782 -8488.3323 -8488.3323 269.56841 269.56841 23780.628 23780.628 -475.89271 -475.89271 24000 -8420.4602 -8420.4602 -8489.9548 -8489.9548 268.95112 268.95112 23788.531 23788.531 -1290.2327 -1290.2327 Loop time of 113.48 on 1 procs for 1000 steps with 2000 atoms Performance: 0.761 ns/day, 31.522 hours/ns, 8.812 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.31 | 113.31 | 113.31 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025463 | 0.025463 | 0.025463 | 0.0 | 0.02 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.13071 | 0.13071 | 0.13071 | 0.0 | 0.12 Other | | 0.01117 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239340.0 ave 239340 max 239340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239340 Ave neighs/atom = 119.67000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.913569711775, Press = 2.13491626575043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8420.4602 -8420.4602 -8489.9548 -8489.9548 268.95112 268.95112 23788.531 23788.531 -1290.2327 -1290.2327 25000 -8417.6511 -8417.6511 -8487.8145 -8487.8145 271.53982 271.53982 23755.41 23755.41 1374.6627 1374.6627 Loop time of 106.302 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.528 hours/ns, 9.407 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.14 | 106.14 | 106.14 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025569 | 0.025569 | 0.025569 | 0.0 | 0.02 Output | 2.59e-05 | 2.59e-05 | 2.59e-05 | 0.0 | 0.00 Modify | 0.12844 | 0.12844 | 0.12844 | 0.0 | 0.12 Other | | 0.01112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238992.0 ave 238992 max 238992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238992 Ave neighs/atom = 119.49600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.943420914515, Press = -0.208841474484174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8417.6511 -8417.6511 -8487.8145 -8487.8145 271.53982 271.53982 23755.41 23755.41 1374.6627 1374.6627 26000 -8419.5129 -8419.5129 -8488.7419 -8488.7419 267.92352 267.92352 23719.725 23719.725 3738.4593 3738.4593 Loop time of 104.232 on 1 procs for 1000 steps with 2000 atoms Performance: 0.829 ns/day, 28.953 hours/ns, 9.594 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.07 | 104.07 | 104.07 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02538 | 0.02538 | 0.02538 | 0.0 | 0.02 Output | 2.31e-05 | 2.31e-05 | 2.31e-05 | 0.0 | 0.00 Modify | 0.12628 | 0.12628 | 0.12628 | 0.0 | 0.12 Other | | 0.01109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239892.0 ave 239892 max 239892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239892 Ave neighs/atom = 119.94600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.017398180158, Press = 6.3563187116336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8419.5129 -8419.5129 -8488.7419 -8488.7419 267.92352 267.92352 23719.725 23719.725 3738.4593 3738.4593 27000 -8422.6146 -8422.6146 -8490.1449 -8490.1449 261.34911 261.34911 23783.228 23783.228 -952.88295 -952.88295 Loop time of 107.138 on 1 procs for 1000 steps with 2000 atoms Performance: 0.806 ns/day, 29.761 hours/ns, 9.334 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.9 | 106.9 | 106.9 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045825 | 0.045825 | 0.045825 | 0.0 | 0.04 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.14863 | 0.14863 | 0.14863 | 0.0 | 0.14 Other | | 0.04125 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240318.0 ave 240318 max 240318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240318 Ave neighs/atom = 120.15900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.040963410292, Press = 4.32271796573989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8422.6146 -8422.6146 -8490.1449 -8490.1449 261.34911 261.34911 23783.228 23783.228 -952.88295 -952.88295 28000 -8418.4207 -8418.4207 -8489.6769 -8489.6769 275.76885 275.76885 23788.733 23788.733 -1132.4212 -1132.4212 Loop time of 107.464 on 1 procs for 1000 steps with 2000 atoms Performance: 0.804 ns/day, 29.851 hours/ns, 9.305 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.28 | 107.28 | 107.28 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03822 | 0.03822 | 0.03822 | 0.0 | 0.04 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.13832 | 0.13832 | 0.13832 | 0.0 | 0.13 Other | | 0.01124 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239010.0 ave 239010 max 239010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239010 Ave neighs/atom = 119.50500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.932551739654, Press = 1.39650610980856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8418.4207 -8418.4207 -8489.6769 -8489.6769 275.76885 275.76885 23788.733 23788.733 -1132.4212 -1132.4212 29000 -8420.8377 -8420.8377 -8489.4142 -8489.4142 265.39813 265.39813 23750.553 23750.553 1436.1501 1436.1501 Loop time of 105.949 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.430 hours/ns, 9.439 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.79 | 105.79 | 105.79 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045519 | 0.045519 | 0.045519 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.10221 | 0.10221 | 0.10221 | 0.0 | 0.10 Other | | 0.01106 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239080.0 ave 239080 max 239080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239080 Ave neighs/atom = 119.54000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.936207684638, Press = 1.55250940865466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8420.8377 -8420.8377 -8489.4142 -8489.4142 265.39813 265.39813 23750.553 23750.553 1436.1501 1436.1501 30000 -8417.6429 -8417.6429 -8488.6625 -8488.6625 274.85331 274.85331 23759.464 23759.464 1038.362 1038.362 Loop time of 111.987 on 1 procs for 1000 steps with 2000 atoms Performance: 0.772 ns/day, 31.108 hours/ns, 8.930 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.73 | 111.73 | 111.73 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065992 | 0.065992 | 0.065992 | 0.0 | 0.06 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.15538 | 0.15538 | 0.15538 | 0.0 | 0.14 Other | | 0.0313 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239862.0 ave 239862 max 239862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239862 Ave neighs/atom = 119.93100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.953361827051, Press = 4.70292061608231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8417.6429 -8417.6429 -8488.6625 -8488.6625 274.85331 274.85331 23759.464 23759.464 1038.362 1038.362 31000 -8418.1634 -8418.1634 -8488.4792 -8488.4792 272.1294 272.1294 23829.214 23829.214 -3739.8409 -3739.8409 Loop time of 109.17 on 1 procs for 1000 steps with 2000 atoms Performance: 0.791 ns/day, 30.325 hours/ns, 9.160 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.02 | 109.02 | 109.02 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025889 | 0.025889 | 0.025889 | 0.0 | 0.02 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.090061 | 0.090061 | 0.090061 | 0.0 | 0.08 Other | | 0.03121 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239590.0 ave 239590 max 239590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239590 Ave neighs/atom = 119.79500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.904411470938, Press = 2.58179014815866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8418.1634 -8418.1634 -8488.4792 -8488.4792 272.1294 272.1294 23829.214 23829.214 -3739.8409 -3739.8409 32000 -8421.9357 -8421.9357 -8488.9579 -8488.9579 259.38271 259.38271 23769.143 23769.143 146.31223 146.31223 Loop time of 118.584 on 1 procs for 1000 steps with 2000 atoms Performance: 0.729 ns/day, 32.940 hours/ns, 8.433 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.42 | 118.42 | 118.42 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029849 | 0.029849 | 0.029849 | 0.0 | 0.03 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.12363 | 0.12363 | 0.12363 | 0.0 | 0.10 Other | | 0.01128 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238240.0 ave 238240 max 238240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238240 Ave neighs/atom = 119.12000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.876388663473, Press = 0.0191660022920449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8421.9357 -8421.9357 -8488.9579 -8488.9579 259.38271 259.38271 23769.143 23769.143 146.31223 146.31223 33000 -8418.6145 -8418.6145 -8488.7538 -8488.7538 271.44638 271.44638 23756.292 23756.292 1172.7924 1172.7924 Loop time of 106.56 on 1 procs for 1000 steps with 2000 atoms Performance: 0.811 ns/day, 29.600 hours/ns, 9.384 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.34 | 106.34 | 106.34 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03945 | 0.03945 | 0.03945 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.16647 | 0.16647 | 0.16647 | 0.0 | 0.16 Other | | 0.01116 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239374.0 ave 239374 max 239374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239374 Ave neighs/atom = 119.68700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.846101371179, Press = 2.14836703941765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8418.6145 -8418.6145 -8488.7538 -8488.7538 271.44638 271.44638 23756.292 23756.292 1172.7924 1172.7924 34000 -8417.4915 -8417.4915 -8486.4253 -8486.4253 266.78109 266.78109 23777.317 23777.317 -6.1688979 -6.1688979 Loop time of 108.897 on 1 procs for 1000 steps with 2000 atoms Performance: 0.793 ns/day, 30.249 hours/ns, 9.183 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.69 | 108.69 | 108.69 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066068 | 0.066068 | 0.066068 | 0.0 | 0.06 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.12907 | 0.12907 | 0.12907 | 0.0 | 0.12 Other | | 0.01149 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239672.0 ave 239672 max 239672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239672 Ave neighs/atom = 119.83600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.798875166706, Press = 3.17546919637015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8417.4915 -8417.4915 -8486.4253 -8486.4253 266.78109 266.78109 23777.317 23777.317 -6.1688979 -6.1688979 35000 -8421.989 -8421.989 -8489.9983 -8489.9983 263.20299 263.20299 23794.687 23794.687 -1729.4639 -1729.4639 Loop time of 110.743 on 1 procs for 1000 steps with 2000 atoms Performance: 0.780 ns/day, 30.762 hours/ns, 9.030 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.54 | 110.54 | 110.54 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045641 | 0.045641 | 0.045641 | 0.0 | 0.04 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.14882 | 0.14882 | 0.14882 | 0.0 | 0.13 Other | | 0.0112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239438.0 ave 239438 max 239438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239438 Ave neighs/atom = 119.71900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.78940017922, Press = 1.74494737581999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8421.989 -8421.989 -8489.9983 -8489.9983 263.20299 263.20299 23794.687 23794.687 -1729.4639 -1729.4639 36000 -8417.7861 -8417.7861 -8490.0639 -8490.0639 279.7227 279.7227 23758.384 23758.384 1012.3357 1012.3357 Loop time of 109.776 on 1 procs for 1000 steps with 2000 atoms Performance: 0.787 ns/day, 30.493 hours/ns, 9.109 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.53 | 109.53 | 109.53 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025719 | 0.025719 | 0.025719 | 0.0 | 0.02 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.18865 | 0.18865 | 0.18865 | 0.0 | 0.17 Other | | 0.03131 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238914.0 ave 238914 max 238914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238914 Ave neighs/atom = 119.45700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.773172342522, Press = -1.37440067731956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8417.7861 -8417.7861 -8490.0639 -8490.0639 279.7227 279.7227 23758.384 23758.384 1012.3357 1012.3357 37000 -8422.1129 -8422.1129 -8491.0255 -8491.0255 266.69859 266.69859 23720.235 23720.235 3338.7063 3338.7063 Loop time of 107.673 on 1 procs for 1000 steps with 2000 atoms Performance: 0.802 ns/day, 29.909 hours/ns, 9.287 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.44 | 107.44 | 107.44 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045622 | 0.045622 | 0.045622 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.16061 | 0.16061 | 0.16061 | 0.0 | 0.15 Other | | 0.03121 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239460.0 ave 239460 max 239460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239460 Ave neighs/atom = 119.73000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.769895276751, Press = 3.16027603108932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8422.1129 -8422.1129 -8491.0255 -8491.0255 266.69859 266.69859 23720.235 23720.235 3338.7063 3338.7063 38000 -8417.2909 -8417.2909 -8488.7095 -8488.7095 276.39718 276.39718 23783.691 23783.691 -556.78512 -556.78512 Loop time of 112.326 on 1 procs for 1000 steps with 2000 atoms Performance: 0.769 ns/day, 31.202 hours/ns, 8.903 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.12 | 112.12 | 112.12 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039381 | 0.039381 | 0.039381 | 0.0 | 0.04 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.13136 | 0.13136 | 0.13136 | 0.0 | 0.12 Other | | 0.03136 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240400.0 ave 240400 max 240400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240400 Ave neighs/atom = 120.20000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.709062683569, Press = 2.80989815942456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8417.2909 -8417.2909 -8488.7095 -8488.7095 276.39718 276.39718 23783.691 23783.691 -556.78512 -556.78512 39000 -8420.9254 -8420.9254 -8489.7503 -8489.7503 266.35938 266.35938 23779.081 23779.081 -607.7185 -607.7185 Loop time of 114.834 on 1 procs for 1000 steps with 2000 atoms Performance: 0.752 ns/day, 31.898 hours/ns, 8.708 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.61 | 114.61 | 114.61 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045589 | 0.045589 | 0.045589 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.16738 | 0.16738 | 0.16738 | 0.0 | 0.15 Other | | 0.01119 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239112.0 ave 239112 max 239112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239112 Ave neighs/atom = 119.55600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.686706191717, Press = 1.26547768932653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8420.9254 -8420.9254 -8489.7503 -8489.7503 266.35938 266.35938 23779.081 23779.081 -607.7185 -607.7185 40000 -8418.6885 -8418.6885 -8489.8408 -8489.8408 275.36681 275.36681 23751.28 23751.28 1399.4809 1399.4809 Loop time of 109.662 on 1 procs for 1000 steps with 2000 atoms Performance: 0.788 ns/day, 30.462 hours/ns, 9.119 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.4 | 109.4 | 109.4 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085757 | 0.085757 | 0.085757 | 0.0 | 0.08 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.16249 | 0.16249 | 0.16249 | 0.0 | 0.15 Other | | 0.01132 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239214.0 ave 239214 max 239214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239214 Ave neighs/atom = 119.60700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.6944964819, Press = 1.25073735615813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8418.6885 -8418.6885 -8489.8408 -8489.8408 275.36681 275.36681 23751.28 23751.28 1399.4809 1399.4809 41000 -8421.0867 -8421.0867 -8490.5469 -8490.5469 268.81849 268.81849 23739.884 23739.884 2021.7636 2021.7636 Loop time of 109.523 on 1 procs for 1000 steps with 2000 atoms Performance: 0.789 ns/day, 30.423 hours/ns, 9.131 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.32 | 109.32 | 109.32 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045609 | 0.045609 | 0.045609 | 0.0 | 0.04 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.14876 | 0.14876 | 0.14876 | 0.0 | 0.14 Other | | 0.01106 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239654.0 ave 239654 max 239654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239654 Ave neighs/atom = 119.82700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.73717901585, Press = 4.08196255102626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8421.0867 -8421.0867 -8490.5469 -8490.5469 268.81849 268.81849 23739.884 23739.884 2021.7636 2021.7636 42000 -8417.8165 -8417.8165 -8488.4218 -8488.4218 273.2499 273.2499 23818.921 23818.921 -2991.6734 -2991.6734 Loop time of 104.512 on 1 procs for 1000 steps with 2000 atoms Performance: 0.827 ns/day, 29.031 hours/ns, 9.568 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.35 | 104.35 | 104.35 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045725 | 0.045725 | 0.045725 | 0.0 | 0.04 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.10846 | 0.10846 | 0.10846 | 0.0 | 0.10 Other | | 0.01126 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240018.0 ave 240018 max 240018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240018 Ave neighs/atom = 120.00900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.716251364664, Press = 2.5505749653766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8417.8165 -8417.8165 -8488.4218 -8488.4218 273.2499 273.2499 23818.921 23818.921 -2991.6734 -2991.6734 43000 -8422.4888 -8422.4888 -8491.8797 -8491.8797 268.5498 268.5498 23772.793 23772.793 -421.06258 -421.06258 Loop time of 104.623 on 1 procs for 1000 steps with 2000 atoms Performance: 0.826 ns/day, 29.062 hours/ns, 9.558 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.45 | 104.45 | 104.45 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045561 | 0.045561 | 0.045561 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.11168 | 0.11168 | 0.11168 | 0.0 | 0.11 Other | | 0.01127 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238652.0 ave 238652 max 238652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238652 Ave neighs/atom = 119.32600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.662171019577, Press = 0.766301454880637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8422.4888 -8422.4888 -8491.8797 -8491.8797 268.5498 268.5498 23772.793 23772.793 -421.06258 -421.06258 44000 -8417.1334 -8417.1334 -8489.3251 -8489.3251 279.38909 279.38909 23756.02 23756.02 1170.079 1170.079 Loop time of 101.403 on 1 procs for 1000 steps with 2000 atoms Performance: 0.852 ns/day, 28.167 hours/ns, 9.862 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.26 | 101.26 | 101.26 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025417 | 0.025417 | 0.025417 | 0.0 | 0.03 Output | 5.16e-05 | 5.16e-05 | 5.16e-05 | 0.0 | 0.00 Modify | 0.10849 | 0.10849 | 0.10849 | 0.0 | 0.11 Other | | 0.01111 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239044.0 ave 239044 max 239044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239044 Ave neighs/atom = 119.52200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.653059403753, Press = 1.87247079541496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8417.1334 -8417.1334 -8489.3251 -8489.3251 279.38909 279.38909 23756.02 23756.02 1170.079 1170.079 45000 -8421.2864 -8421.2864 -8490.2875 -8490.2875 267.04157 267.04157 23771.747 23771.747 -189.41702 -189.41702 Loop time of 95.2531 on 1 procs for 1000 steps with 2000 atoms Performance: 0.907 ns/day, 26.459 hours/ns, 10.498 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.068 | 95.068 | 95.068 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045534 | 0.045534 | 0.045534 | 0.0 | 0.05 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.12812 | 0.12812 | 0.12812 | 0.0 | 0.13 Other | | 0.01112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239750.0 ave 239750 max 239750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239750 Ave neighs/atom = 119.87500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.64978804295, Press = 2.76874964095052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8421.2864 -8421.2864 -8490.2875 -8490.2875 267.04157 267.04157 23771.747 23771.747 -189.41702 -189.41702 46000 -8417.2315 -8417.2315 -8488.0098 -8488.0098 273.91926 273.91926 23812.098 23812.098 -2533.0891 -2533.0891 Loop time of 92.8278 on 1 procs for 1000 steps with 2000 atoms Performance: 0.931 ns/day, 25.786 hours/ns, 10.773 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.641 | 92.641 | 92.641 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025325 | 0.025325 | 0.025325 | 0.0 | 0.03 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.15003 | 0.15003 | 0.15003 | 0.0 | 0.16 Other | | 0.01111 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239340.0 ave 239340 max 239340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239340 Ave neighs/atom = 119.67000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.654456012434, Press = 1.08907376730536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8417.2315 -8417.2315 -8488.0098 -8488.0098 273.91926 273.91926 23812.098 23812.098 -2533.0891 -2533.0891 47000 -8419.6637 -8419.6637 -8488.8128 -8488.8128 267.61414 267.61414 23747.814 23747.814 1702.9118 1702.9118 Loop time of 91.1057 on 1 procs for 1000 steps with 2000 atoms Performance: 0.948 ns/day, 25.307 hours/ns, 10.976 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.94 | 90.94 | 90.94 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025682 | 0.025682 | 0.025682 | 0.0 | 0.03 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.10839 | 0.10839 | 0.10839 | 0.0 | 0.12 Other | | 0.03127 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238618.0 ave 238618 max 238618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238618 Ave neighs/atom = 119.30900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.694070670416, Press = -0.484897246256883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8419.6637 -8419.6637 -8488.8128 -8488.8128 267.61414 267.61414 23747.814 23747.814 1702.9118 1702.9118 48000 -8416.372 -8416.372 -8489.6365 -8489.6365 283.54134 283.54134 23744.818 23744.818 2001.6882 2001.6882 Loop time of 93.649 on 1 procs for 1000 steps with 2000 atoms Performance: 0.923 ns/day, 26.014 hours/ns, 10.678 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.424 | 93.424 | 93.424 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025528 | 0.025528 | 0.025528 | 0.0 | 0.03 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.16821 | 0.16821 | 0.16821 | 0.0 | 0.18 Other | | 0.03123 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239832.0 ave 239832 max 239832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239832 Ave neighs/atom = 119.91600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.761711155749, Press = 2.27712244629562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8416.372 -8416.372 -8489.6365 -8489.6365 283.54134 283.54134 23744.818 23744.818 2001.6882 2001.6882 49000 -8420.2641 -8420.2641 -8487.9522 -8487.9522 261.9601 261.9601 23779.588 23779.588 -444.09726 -444.09726 Loop time of 95.7554 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.599 hours/ns, 10.443 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.549 | 95.549 | 95.549 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025964 | 0.025964 | 0.025964 | 0.0 | 0.03 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.16889 | 0.16889 | 0.16889 | 0.0 | 0.18 Other | | 0.01113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239846.0 ave 239846 max 239846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239846 Ave neighs/atom = 119.92300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.810041364138, Press = 2.05609391163558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8420.2641 -8420.2641 -8487.9522 -8487.9522 261.9601 261.9601 23779.588 23779.588 -444.09726 -444.09726 50000 -8416.0486 -8416.0486 -8490.9588 -8490.9588 289.91017 289.91017 23791.929 23791.929 -1325.1034 -1325.1034 Loop time of 91.8357 on 1 procs for 1000 steps with 2000 atoms Performance: 0.941 ns/day, 25.510 hours/ns, 10.889 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.65 | 91.65 | 91.65 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045444 | 0.045444 | 0.045444 | 0.0 | 0.05 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.10893 | 0.10893 | 0.10893 | 0.0 | 0.12 Other | | 0.03127 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239446.0 ave 239446 max 239446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239446 Ave neighs/atom = 119.72300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.855539344507, Press = 1.01648746288193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8416.0486 -8416.0486 -8490.9588 -8490.9588 289.91017 289.91017 23791.929 23791.929 -1325.1034 -1325.1034 51000 -8419.1514 -8419.1514 -8488.8586 -8488.8586 269.77398 269.77398 23745.735 23745.735 2066.0914 2066.0914 Loop time of 97.9751 on 1 procs for 1000 steps with 2000 atoms Performance: 0.882 ns/day, 27.215 hours/ns, 10.207 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.78 | 97.78 | 97.78 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025409 | 0.025409 | 0.025409 | 0.0 | 0.03 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.15849 | 0.15849 | 0.15849 | 0.0 | 0.16 Other | | 0.01121 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238900.0 ave 238900 max 238900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238900 Ave neighs/atom = 119.45000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.837451055782, Press = 0.924637787237094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8419.1514 -8419.1514 -8488.8586 -8488.8586 269.77398 269.77398 23745.735 23745.735 2066.0914 2066.0914 52000 -8419.988 -8419.988 -8490.0837 -8490.0837 271.27776 271.27776 23740.9 23740.9 2169.0668 2169.0668 Loop time of 98.2388 on 1 procs for 1000 steps with 2000 atoms Performance: 0.879 ns/day, 27.289 hours/ns, 10.179 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.957 | 97.957 | 97.957 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065281 | 0.065281 | 0.065281 | 0.0 | 0.07 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.20507 | 0.20507 | 0.20507 | 0.0 | 0.21 Other | | 0.01113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239738.0 ave 239738 max 239738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239738 Ave neighs/atom = 119.86900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.823222447248, Press = 3.2687955977386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8419.988 -8419.988 -8490.0837 -8490.0837 271.27776 271.27776 23740.9 23740.9 2169.0668 2169.0668 53000 -8416.5984 -8416.5984 -8488.0238 -8488.0238 276.42355 276.42355 23817.766 23817.766 -2819.6756 -2819.6756 Loop time of 96.4455 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.790 hours/ns, 10.369 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.24 | 96.24 | 96.24 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045595 | 0.045595 | 0.045595 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.10855 | 0.10855 | 0.10855 | 0.0 | 0.11 Other | | 0.05137 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239940.0 ave 239940 max 239940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239940 Ave neighs/atom = 119.97000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.807752014754, Press = 1.93823228167403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8416.5984 -8416.5984 -8488.0238 -8488.0238 276.42355 276.42355 23817.766 23817.766 -2819.6756 -2819.6756 54000 -8420.9496 -8420.9496 -8491.0153 -8491.0153 271.16145 271.16145 23776.734 23776.734 -542.4614 -542.4614 Loop time of 93.1316 on 1 procs for 1000 steps with 2000 atoms Performance: 0.928 ns/day, 25.870 hours/ns, 10.737 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.927 | 92.927 | 92.927 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045412 | 0.045412 | 0.045412 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.10802 | 0.10802 | 0.10802 | 0.0 | 0.12 Other | | 0.05127 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238522.0 ave 238522 max 238522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238522 Ave neighs/atom = 119.26100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.795308303472, Press = 0.896953321654261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8420.9496 -8420.9496 -8491.0153 -8491.0153 271.16145 271.16145 23776.734 23776.734 -542.4614 -542.4614 55000 -8418.9035 -8418.9035 -8489.0585 -8489.0585 271.50685 271.50685 23757.486 23757.486 1060.7842 1060.7842 Loop time of 92.1413 on 1 procs for 1000 steps with 2000 atoms Performance: 0.938 ns/day, 25.595 hours/ns, 10.853 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.016 | 92.016 | 92.016 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02549 | 0.02549 | 0.02549 | 0.0 | 0.03 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.088279 | 0.088279 | 0.088279 | 0.0 | 0.10 Other | | 0.01113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239264.0 ave 239264 max 239264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239264 Ave neighs/atom = 119.63200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.810965633559, Press = 1.21066957477233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8418.9035 -8418.9035 -8489.0585 -8489.0585 271.50685 271.50685 23757.486 23757.486 1060.7842 1060.7842 56000 -8419.409 -8419.409 -8488.5291 -8488.5291 267.50205 267.50205 23769.111 23769.111 269.91769 269.91769 Loop time of 94.9778 on 1 procs for 1000 steps with 2000 atoms Performance: 0.910 ns/day, 26.383 hours/ns, 10.529 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.781 | 94.781 | 94.781 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045459 | 0.045459 | 0.045459 | 0.0 | 0.05 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.1204 | 0.1204 | 0.1204 | 0.0 | 0.13 Other | | 0.03127 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239604.0 ave 239604 max 239604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239604 Ave neighs/atom = 119.80200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.800131163773, Press = 2.16580639914867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8419.409 -8419.409 -8488.5291 -8488.5291 267.50205 267.50205 23769.111 23769.111 269.91769 269.91769 57000 -8416.607 -8416.607 -8489.0179 -8489.0179 280.23766 280.23766 23821.954 23821.954 -3328.3525 -3328.3525 Loop time of 94.0652 on 1 procs for 1000 steps with 2000 atoms Performance: 0.919 ns/day, 26.129 hours/ns, 10.631 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.898 | 93.898 | 93.898 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025251 | 0.025251 | 0.025251 | 0.0 | 0.03 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.090969 | 0.090969 | 0.090969 | 0.0 | 0.10 Other | | 0.05108 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239502.0 ave 239502 max 239502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239502 Ave neighs/atom = 119.75100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.83794235872, Press = 1.10166074887477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8416.607 -8416.607 -8489.0179 -8489.0179 280.23766 280.23766 23821.954 23821.954 -3328.3525 -3328.3525 58000 -8419.6935 -8419.6935 -8488.7175 -8488.7175 267.12993 267.12993 23762.935 23762.935 675.74031 675.74031 Loop time of 94.2712 on 1 procs for 1000 steps with 2000 atoms Performance: 0.917 ns/day, 26.186 hours/ns, 10.608 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.066 | 94.066 | 94.066 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025722 | 0.025722 | 0.025722 | 0.0 | 0.03 Output | 2.11e-05 | 2.11e-05 | 2.11e-05 | 0.0 | 0.00 Modify | 0.1487 | 0.1487 | 0.1487 | 0.0 | 0.16 Other | | 0.03118 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238542.0 ave 238542 max 238542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238542 Ave neighs/atom = 119.27100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.851366951664, Press = -0.39904683430621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8419.6935 -8419.6935 -8488.7175 -8488.7175 267.12993 267.12993 23762.935 23762.935 675.74031 675.74031 59000 -8417.4794 -8417.4794 -8488.1659 -8488.1659 273.56419 273.56419 23748.604 23748.604 1922.192 1922.192 Loop time of 95.19 on 1 procs for 1000 steps with 2000 atoms Performance: 0.908 ns/day, 26.442 hours/ns, 10.505 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.982 | 94.982 | 94.982 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02531 | 0.02531 | 0.02531 | 0.0 | 0.03 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.17107 | 0.17107 | 0.17107 | 0.0 | 0.18 Other | | 0.01116 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239574.0 ave 239574 max 239574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239574 Ave neighs/atom = 119.78700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.877955050051, Press = 1.53928783011167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8417.4794 -8417.4794 -8488.1659 -8488.1659 273.56419 273.56419 23748.604 23748.604 1922.192 1922.192 60000 -8417.634 -8417.634 -8489.4328 -8489.4328 277.8686 277.8686 23777.255 23777.255 -267.50451 -267.50451 Loop time of 96.3768 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.771 hours/ns, 10.376 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.181 | 96.181 | 96.181 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055797 | 0.055797 | 0.055797 | 0.0 | 0.06 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.088395 | 0.088395 | 0.088395 | 0.0 | 0.09 Other | | 0.05123 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239576.0 ave 239576 max 239576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239576 Ave neighs/atom = 119.78800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.898518146181, Press = 1.76815082778193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8417.634 -8417.634 -8489.4328 -8489.4328 277.8686 277.8686 23777.255 23777.255 -267.50451 -267.50451 61000 -8420.9859 -8420.9859 -8489.5862 -8489.5862 265.49048 265.49048 23785.487 23785.487 -1070.0333 -1070.0333 Loop time of 96.4066 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.780 hours/ns, 10.373 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.217 | 96.217 | 96.217 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045484 | 0.045484 | 0.045484 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.087905 | 0.087905 | 0.087905 | 0.0 | 0.09 Other | | 0.05583 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239254.0 ave 239254 max 239254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239254 Ave neighs/atom = 119.62700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.945143735405, Press = 1.1047042686431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8420.9859 -8420.9859 -8489.5862 -8489.5862 265.49048 265.49048 23785.487 23785.487 -1070.0333 -1070.0333 62000 -8419.376 -8419.376 -8489.6303 -8489.6303 271.89138 271.89138 23762.321 23762.321 769.09264 769.09264 Loop time of 97.3916 on 1 procs for 1000 steps with 2000 atoms Performance: 0.887 ns/day, 27.053 hours/ns, 10.268 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.229 | 97.229 | 97.229 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025506 | 0.025506 | 0.025506 | 0.0 | 0.03 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.12547 | 0.12547 | 0.12547 | 0.0 | 0.13 Other | | 0.01119 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239256.0 ave 239256 max 239256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239256 Ave neighs/atom = 119.62800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.985239430997, Press = 0.562016899133939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8419.376 -8419.376 -8489.6303 -8489.6303 271.89138 271.89138 23762.321 23762.321 769.09264 769.09264 63000 -8418.2751 -8418.2751 -8490.5892 -8490.5892 279.86321 279.86321 23736.716 23736.716 2327.6514 2327.6514 Loop time of 99.4445 on 1 procs for 1000 steps with 2000 atoms Performance: 0.869 ns/day, 27.623 hours/ns, 10.056 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.248 | 99.248 | 99.248 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025924 | 0.025924 | 0.025924 | 0.0 | 0.03 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.15949 | 0.15949 | 0.15949 | 0.0 | 0.16 Other | | 0.01121 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239364.0 ave 239364 max 239364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239364 Ave neighs/atom = 119.68200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.024274572777, Press = 2.02299093073378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8418.2751 -8418.2751 -8490.5892 -8490.5892 279.86321 279.86321 23736.716 23736.716 2327.6514 2327.6514 64000 -8417.5774 -8417.5774 -8487.8067 -8487.8067 271.79471 271.79471 23807.324 23807.324 -2122.0129 -2122.0129 Loop time of 99.0103 on 1 procs for 1000 steps with 2000 atoms Performance: 0.873 ns/day, 27.503 hours/ns, 10.100 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.85 | 98.85 | 98.85 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04551 | 0.04551 | 0.04551 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.10381 | 0.10381 | 0.10381 | 0.0 | 0.10 Other | | 0.01117 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240040.0 ave 240040 max 240040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240040 Ave neighs/atom = 120.02000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.011326340214, Press = 2.11029656010672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8417.5774 -8417.5774 -8487.8067 -8487.8067 271.79471 271.79471 23807.324 23807.324 -2122.0129 -2122.0129 65000 -8421.8285 -8421.8285 -8491.0122 -8491.0122 267.74813 267.74813 23781.247 23781.247 -828.27252 -828.27252 Loop time of 87.9186 on 1 procs for 1000 steps with 2000 atoms Performance: 0.983 ns/day, 24.422 hours/ns, 11.374 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.709 | 87.709 | 87.709 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045424 | 0.045424 | 0.045424 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.12912 | 0.12912 | 0.12912 | 0.0 | 0.15 Other | | 0.03479 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238742.0 ave 238742 max 238742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238742 Ave neighs/atom = 119.37100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.977551708278, Press = 0.614012243202061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8421.8285 -8421.8285 -8491.0122 -8491.0122 267.74813 267.74813 23781.247 23781.247 -828.27252 -828.27252 66000 -8419.0832 -8419.0832 -8488.9711 -8488.9711 270.47347 270.47347 23762.91 23762.91 787.29569 787.29569 Loop time of 83.8619 on 1 procs for 1000 steps with 2000 atoms Performance: 1.030 ns/day, 23.295 hours/ns, 11.924 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.716 | 83.716 | 83.716 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026135 | 0.026135 | 0.026135 | 0.0 | 0.03 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.10824 | 0.10824 | 0.10824 | 0.0 | 0.13 Other | | 0.01124 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238972.0 ave 238972 max 238972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238972 Ave neighs/atom = 119.48600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.957859294231, Press = 1.11812202799131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8419.0832 -8419.0832 -8488.9711 -8488.9711 270.47347 270.47347 23762.91 23762.91 787.29569 787.29569 67000 -8419.5387 -8419.5387 -8490.3595 -8490.3595 274.08397 274.08397 23762.696 23762.696 557.90638 557.90638 Loop time of 87.6697 on 1 procs for 1000 steps with 2000 atoms Performance: 0.986 ns/day, 24.353 hours/ns, 11.406 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.504 | 87.504 | 87.504 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025602 | 0.025602 | 0.025602 | 0.0 | 0.03 Output | 5.67e-05 | 5.67e-05 | 5.67e-05 | 0.0 | 0.00 Modify | 0.12917 | 0.12917 | 0.12917 | 0.0 | 0.15 Other | | 0.01123 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239334.0 ave 239334 max 239334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239334 Ave neighs/atom = 119.66700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.929923374731, Press = 1.37352115841376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8419.5387 -8419.5387 -8490.3595 -8490.3595 274.08397 274.08397 23762.696 23762.696 557.90638 557.90638 68000 -8419.8226 -8419.8226 -8488.9863 -8488.9863 267.67086 267.67086 23780.722 23780.722 -532.17372 -532.17372 Loop time of 83.7035 on 1 procs for 1000 steps with 2000 atoms Performance: 1.032 ns/day, 23.251 hours/ns, 11.947 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.558 | 83.558 | 83.558 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045656 | 0.045656 | 0.045656 | 0.0 | 0.05 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.088741 | 0.088741 | 0.088741 | 0.0 | 0.11 Other | | 0.01126 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239460.0 ave 239460 max 239460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239460 Ave neighs/atom = 119.73000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.933768675612, Press = 1.39086140193715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8419.8226 -8419.8226 -8488.9863 -8488.9863 267.67086 267.67086 23780.722 23780.722 -532.17372 -532.17372 69000 -8418.5179 -8418.5179 -8489.2752 -8489.2752 273.83803 273.83803 23798.393 23798.393 -1725.4032 -1725.4032 Loop time of 90.1921 on 1 procs for 1000 steps with 2000 atoms Performance: 0.958 ns/day, 25.053 hours/ns, 11.087 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.023 | 90.023 | 90.023 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025474 | 0.025474 | 0.025474 | 0.0 | 0.03 Output | 4.81e-05 | 4.81e-05 | 4.81e-05 | 0.0 | 0.00 Modify | 0.11201 | 0.11201 | 0.11201 | 0.0 | 0.12 Other | | 0.03125 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239112.0 ave 239112 max 239112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239112 Ave neighs/atom = 119.55600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.917726828404, Press = 0.437809658762013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8418.5179 -8418.5179 -8489.2752 -8489.2752 273.83803 273.83803 23798.393 23798.393 -1725.4032 -1725.4032 70000 -8422.0578 -8422.0578 -8490.1795 -8490.1795 263.63823 263.63823 23741.844 23741.844 1873.4045 1873.4045 Loop time of 83.478 on 1 procs for 1000 steps with 2000 atoms Performance: 1.035 ns/day, 23.188 hours/ns, 11.979 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.333 | 83.333 | 83.333 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025533 | 0.025533 | 0.025533 | 0.0 | 0.03 Output | 2.64e-05 | 2.64e-05 | 2.64e-05 | 0.0 | 0.00 Modify | 0.10824 | 0.10824 | 0.10824 | 0.0 | 0.13 Other | | 0.01104 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238890.0 ave 238890 max 238890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238890 Ave neighs/atom = 119.44500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.892347706494, Press = 0.407297008439692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8422.0578 -8422.0578 -8490.1795 -8490.1795 263.63823 263.63823 23741.844 23741.844 1873.4045 1873.4045 71000 -8418.1393 -8418.1393 -8489.0697 -8489.0697 274.50806 274.50806 23752.856 23752.856 1429.857 1429.857 Loop time of 87.8434 on 1 procs for 1000 steps with 2000 atoms Performance: 0.984 ns/day, 24.401 hours/ns, 11.384 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.676 | 87.676 | 87.676 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065368 | 0.065368 | 0.065368 | 0.0 | 0.07 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.090346 | 0.090346 | 0.090346 | 0.0 | 0.10 Other | | 0.01122 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239760.0 ave 239760 max 239760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239760 Ave neighs/atom = 119.88000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.888663887223, Press = 1.91178207090911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8418.1393 -8418.1393 -8489.0697 -8489.0697 274.50806 274.50806 23752.856 23752.856 1429.857 1429.857 72000 -8415.919 -8415.919 -8488.9607 -8488.9607 282.67906 282.67906 23806.718 23806.718 -2252.4754 -2252.4754 Loop time of 90.6588 on 1 procs for 1000 steps with 2000 atoms Performance: 0.953 ns/day, 25.183 hours/ns, 11.030 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.494 | 90.494 | 90.494 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025572 | 0.025572 | 0.025572 | 0.0 | 0.03 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.10827 | 0.10827 | 0.10827 | 0.0 | 0.12 Other | | 0.0311 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239734.0 ave 239734 max 239734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239734 Ave neighs/atom = 119.86700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.913754292968, Press = 1.43516511419382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8415.919 -8415.919 -8488.9607 -8488.9607 282.67906 282.67906 23806.718 23806.718 -2252.4754 -2252.4754 73000 -8418.2097 -8418.2097 -8489.3981 -8489.3981 275.50636 275.50636 23783.328 23783.328 -750.86763 -750.86763 Loop time of 89.612 on 1 procs for 1000 steps with 2000 atoms Performance: 0.964 ns/day, 24.892 hours/ns, 11.159 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.447 | 89.447 | 89.447 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045616 | 0.045616 | 0.045616 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.1083 | 0.1083 | 0.1083 | 0.0 | 0.12 Other | | 0.01118 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238864.0 ave 238864 max 238864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238864 Ave neighs/atom = 119.43200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.939088494459, Press = 0.512870385069166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8418.2097 -8418.2097 -8489.3981 -8489.3981 275.50636 275.50636 23783.328 23783.328 -750.86763 -750.86763 74000 -8415.4933 -8415.4933 -8488.4915 -8488.4915 282.5105 282.5105 23769.102 23769.102 498.07575 498.07575 Loop time of 87.5564 on 1 procs for 1000 steps with 2000 atoms Performance: 0.987 ns/day, 24.321 hours/ns, 11.421 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.41 | 87.41 | 87.41 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045857 | 0.045857 | 0.045857 | 0.0 | 0.05 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.088935 | 0.088935 | 0.088935 | 0.0 | 0.10 Other | | 0.01118 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239070.0 ave 239070 max 239070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239070 Ave neighs/atom = 119.53500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.9427777126, Press = 0.911235105404322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8415.4933 -8415.4933 -8488.4915 -8488.4915 282.5105 282.5105 23769.102 23769.102 498.07575 498.07575 75000 -8420.1213 -8420.1213 -8490.7742 -8490.7742 273.43377 273.43377 23763.371 23763.371 385.87499 385.87499 Loop time of 89.1641 on 1 procs for 1000 steps with 2000 atoms Performance: 0.969 ns/day, 24.768 hours/ns, 11.215 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.02 | 89.02 | 89.02 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025354 | 0.025354 | 0.025354 | 0.0 | 0.03 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.10797 | 0.10797 | 0.10797 | 0.0 | 0.12 Other | | 0.01109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239442.0 ave 239442 max 239442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239442 Ave neighs/atom = 119.72100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.975429307035, Press = 1.15510702928963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8420.1213 -8420.1213 -8490.7742 -8490.7742 273.43377 273.43377 23763.371 23763.371 385.87499 385.87499 76000 -8417.0796 -8417.0796 -8489.8084 -8489.8084 281.46811 281.46811 23791.039 23791.039 -1273.5778 -1273.5778 Loop time of 86.546 on 1 procs for 1000 steps with 2000 atoms Performance: 0.998 ns/day, 24.041 hours/ns, 11.555 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.399 | 86.399 | 86.399 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025941 | 0.025941 | 0.025941 | 0.0 | 0.03 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.10896 | 0.10896 | 0.10896 | 0.0 | 0.13 Other | | 0.01163 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239658.0 ave 239658 max 239658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239658 Ave neighs/atom = 119.82900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.006420697236, Press = 0.990417140530333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8417.0796 -8417.0796 -8489.8084 -8489.8084 281.46811 281.46811 23791.039 23791.039 -1273.5778 -1273.5778 77000 -8420.3996 -8420.3996 -8489.4175 -8489.4175 267.10624 267.10624 23781.969 23781.969 -751.21193 -751.21193 Loop time of 87.3316 on 1 procs for 1000 steps with 2000 atoms Performance: 0.989 ns/day, 24.259 hours/ns, 11.451 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.202 | 87.202 | 87.202 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025551 | 0.025551 | 0.025551 | 0.0 | 0.03 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.089088 | 0.089088 | 0.089088 | 0.0 | 0.10 Other | | 0.01491 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239294.0 ave 239294 max 239294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239294 Ave neighs/atom = 119.64700 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 23771.9735011046 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0