# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.889087237417698*${_u_distance} variable latticeconst_converted equal 3.889087237417698*1 lattice fcc ${latticeconst_converted} lattice fcc 3.8890872374177 Lattice spacing in x,y,z = 3.8890872 3.8890872 3.8890872 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (38.890872 38.890872 38.890872) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 106.42*${_u_mass} variable mass_converted equal 106.42*1 kim_interactions Pd #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KoLee_2013_VPdY__MO_046547823135_000 pair_coeff * * Pd #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 106.42 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 58822.4426779163 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 58822.4426779163/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 58822.4426779163/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 58822.4426779163/(1*1*${_u_distance}) variable V0_metal equal 58822.4426779163/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 58822.4426779163*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 58822.4426779163 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15467.791 -15467.791 -15640 -15640 333.15 333.15 58822.443 58822.443 3127.0662 3127.0662 1000 -15299.786 -15299.786 -15472.367 -15472.367 333.86891 333.86891 59667.766 59667.766 -1371.4478 -1371.4478 Loop time of 117.477 on 1 procs for 1000 steps with 4000 atoms Performance: 0.735 ns/day, 32.633 hours/ns, 8.512 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 | 117.14 | 117.14 | 117.14 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051662 | 0.051662 | 0.051662 | 0.0 | 0.04 Output | 4.21e-05 | 4.21e-05 | 4.21e-05 | 0.0 | 0.00 Modify | 0.24829 | 0.24829 | 0.24829 | 0.0 | 0.21 Other | | 0.04033 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 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: 560000.0 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15299.786 -15299.786 -15472.367 -15472.367 333.86891 333.86891 59667.766 59667.766 -1371.4478 -1371.4478 2000 -15301.197 -15301.197 -15467.846 -15467.846 322.3942 322.3942 59551.777 59551.777 2799.8239 2799.8239 Loop time of 125.013 on 1 procs for 1000 steps with 4000 atoms Performance: 0.691 ns/day, 34.726 hours/ns, 7.999 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.72 | 124.72 | 124.72 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07173 | 0.07173 | 0.07173 | 0.0 | 0.06 Output | 4.86e-05 | 4.86e-05 | 4.86e-05 | 0.0 | 0.00 Modify | 0.20239 | 0.20239 | 0.20239 | 0.0 | 0.16 Other | | 0.0202 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186.00 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559256.0 ave 559256 max 559256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559256 Ave neighs/atom = 139.81400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15301.197 -15301.197 -15467.846 -15467.846 322.3942 322.3942 59551.777 59551.777 2799.8239 2799.8239 3000 -15309.833 -15309.833 -15474.921 -15474.921 319.37451 319.37451 59633.411 59633.411 -631.9031 -631.9031 Loop time of 128.051 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.570 hours/ns, 7.809 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.74 | 127.74 | 127.74 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092383 | 0.092383 | 0.092383 | 0.0 | 0.07 Output | 4.94e-05 | 4.94e-05 | 4.94e-05 | 0.0 | 0.00 Modify | 0.2007 | 0.2007 | 0.2007 | 0.0 | 0.16 Other | | 0.02031 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176.00 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559612.0 ave 559612 max 559612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559612 Ave neighs/atom = 139.90300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15309.833 -15309.833 -15474.921 -15474.921 319.37451 319.37451 59633.411 59633.411 -631.9031 -631.9031 4000 -15299.036 -15299.036 -15475.074 -15475.074 340.55772 340.55772 59618.988 59618.988 108.30342 108.30342 Loop time of 123.479 on 1 procs for 1000 steps with 4000 atoms Performance: 0.700 ns/day, 34.300 hours/ns, 8.099 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.17 | 123.17 | 123.17 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072215 | 0.072215 | 0.072215 | 0.0 | 0.06 Output | 6.45e-05 | 6.45e-05 | 6.45e-05 | 0.0 | 0.00 Modify | 0.21985 | 0.21985 | 0.21985 | 0.0 | 0.18 Other | | 0.02007 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172.00 ave 8172 max 8172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559422.0 ave 559422 max 559422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559422 Ave neighs/atom = 139.85550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15299.036 -15299.036 -15475.074 -15475.074 340.55772 340.55772 59618.988 59618.988 108.30342 108.30342 5000 -15305.129 -15305.129 -15475.185 -15475.185 328.98522 328.98522 59569.06 59569.06 1400.8807 1400.8807 Loop time of 124.302 on 1 procs for 1000 steps with 4000 atoms Performance: 0.695 ns/day, 34.528 hours/ns, 8.045 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.96 | 123.96 | 123.96 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092432 | 0.092432 | 0.092432 | 0.0 | 0.07 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.2296 | 0.2296 | 0.2296 | 0.0 | 0.18 Other | | 0.02041 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180.00 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559512.0 ave 559512 max 559512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559512 Ave neighs/atom = 139.87800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 330.937764635192, Press = -578.714562750145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15305.129 -15305.129 -15475.185 -15475.185 328.98522 328.98522 59569.06 59569.06 1400.8807 1400.8807 6000 -15303.445 -15303.445 -15474.807 -15474.807 331.5113 331.5113 59660.977 59660.977 -1527.8993 -1527.8993 Loop time of 124.002 on 1 procs for 1000 steps with 4000 atoms Performance: 0.697 ns/day, 34.445 hours/ns, 8.064 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.51 | 123.51 | 123.51 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10231 | 0.10231 | 0.10231 | 0.0 | 0.08 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.37189 | 0.37189 | 0.37189 | 0.0 | 0.30 Other | | 0.02037 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174.00 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559462.0 ave 559462 max 559462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559462 Ave neighs/atom = 139.86550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.599192438128, Press = -57.5250106529935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15303.445 -15303.445 -15474.807 -15474.807 331.5113 331.5113 59660.977 59660.977 -1527.8993 -1527.8993 7000 -15302.365 -15302.365 -15477.067 -15477.067 337.97102 337.97102 59608.922 59608.922 5.3615215 5.3615215 Loop time of 129.123 on 1 procs for 1000 steps with 4000 atoms Performance: 0.669 ns/day, 35.868 hours/ns, 7.745 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.8 | 128.8 | 128.8 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072213 | 0.072213 | 0.072213 | 0.0 | 0.06 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.23291 | 0.23291 | 0.23291 | 0.0 | 0.18 Other | | 0.02036 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172.00 ave 8172 max 8172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559404.0 ave 559404 max 559404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559404 Ave neighs/atom = 139.85100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.123920265056, Press = -16.7585037189722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15302.365 -15302.365 -15477.067 -15477.067 337.97102 337.97102 59608.922 59608.922 5.3615215 5.3615215 8000 -15305.111 -15305.111 -15479.362 -15479.362 337.10096 337.10096 59604.813 59604.813 -99.164219 -99.164219 Loop time of 121.588 on 1 procs for 1000 steps with 4000 atoms Performance: 0.711 ns/day, 33.775 hours/ns, 8.224 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.21 | 121.21 | 121.21 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092385 | 0.092385 | 0.092385 | 0.0 | 0.08 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.26598 | 0.26598 | 0.26598 | 0.0 | 0.22 Other | | 0.02023 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172.00 ave 8172 max 8172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559424.0 ave 559424 max 559424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559424 Ave neighs/atom = 139.85600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.431186712132, Press = -28.5053690378173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15305.111 -15305.111 -15479.362 -15479.362 337.10096 337.10096 59604.813 59604.813 -99.164219 -99.164219 9000 -15299.637 -15299.637 -15473.464 -15473.464 336.28136 336.28136 59636.039 59636.039 -245.28116 -245.28116 Loop time of 126.803 on 1 procs for 1000 steps with 4000 atoms Performance: 0.681 ns/day, 35.223 hours/ns, 7.886 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.45 | 126.45 | 126.45 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092563 | 0.092563 | 0.092563 | 0.0 | 0.07 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.22061 | 0.22061 | 0.22061 | 0.0 | 0.17 Other | | 0.04014 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167.00 ave 8167 max 8167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559470.0 ave 559470 max 559470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559470 Ave neighs/atom = 139.86750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.773293588282, Press = -9.17070109093858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15299.637 -15299.637 -15473.464 -15473.464 336.28136 336.28136 59636.039 59636.039 -245.28116 -245.28116 10000 -15304.142 -15304.142 -15476.113 -15476.113 332.69096 332.69096 59561.789 59561.789 1706.512 1706.512 Loop time of 128.458 on 1 procs for 1000 steps with 4000 atoms Performance: 0.673 ns/day, 35.683 hours/ns, 7.785 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.07 | 128.07 | 128.07 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072725 | 0.072725 | 0.072725 | 0.0 | 0.06 Output | 4.82e-05 | 4.82e-05 | 4.82e-05 | 0.0 | 0.00 Modify | 0.29042 | 0.29042 | 0.29042 | 0.0 | 0.23 Other | | 0.0201 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190.00 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559430.0 ave 559430 max 559430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559430 Ave neighs/atom = 139.85750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.894117953934, Press = -4.25121840621989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15304.142 -15304.142 -15476.113 -15476.113 332.69096 332.69096 59561.789 59561.789 1706.512 1706.512 11000 -15308.036 -15308.036 -15477.214 -15477.214 327.28635 327.28635 59584.094 59584.094 650.27684 650.27684 Loop time of 127.684 on 1 procs for 1000 steps with 4000 atoms Performance: 0.677 ns/day, 35.468 hours/ns, 7.832 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.4 | 127.4 | 127.4 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072794 | 0.072794 | 0.072794 | 0.0 | 0.06 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.1682 | 0.1682 | 0.1682 | 0.0 | 0.13 Other | | 0.04059 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186.00 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559500.0 ave 559500 max 559500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559500 Ave neighs/atom = 139.87500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.970895511511, Press = -12.794659025495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15308.036 -15308.036 -15477.214 -15477.214 327.28635 327.28635 59584.094 59584.094 650.27684 650.27684 12000 -15309.334 -15309.334 -15475.831 -15475.831 322.10033 322.10033 59648.482 59648.482 -1226.9606 -1226.9606 Loop time of 126.948 on 1 procs for 1000 steps with 4000 atoms Performance: 0.681 ns/day, 35.263 hours/ns, 7.877 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.56 | 126.56 | 126.56 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091956 | 0.091956 | 0.091956 | 0.0 | 0.07 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.27196 | 0.27196 | 0.27196 | 0.0 | 0.21 Other | | 0.02007 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175.00 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559430.0 ave 559430 max 559430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559430 Ave neighs/atom = 139.85750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.785641448983, Press = -13.2031357220681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15309.334 -15309.334 -15475.831 -15475.831 322.10033 322.10033 59648.482 59648.482 -1226.9606 -1226.9606 13000 -15303.634 -15303.634 -15475.349 -15475.349 332.19431 332.19431 59652.012 59652.012 -1015.5303 -1015.5303 Loop time of 114.758 on 1 procs for 1000 steps with 4000 atoms Performance: 0.753 ns/day, 31.877 hours/ns, 8.714 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.37 | 114.37 | 114.37 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07586 | 0.07586 | 0.07586 | 0.0 | 0.07 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.2879 | 0.2879 | 0.2879 | 0.0 | 0.25 Other | | 0.02047 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174.00 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559324.0 ave 559324 max 559324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559324 Ave neighs/atom = 139.83100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.562916697608, Press = -3.67374190960079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15303.634 -15303.634 -15475.349 -15475.349 332.19431 332.19431 59652.012 59652.012 -1015.5303 -1015.5303 14000 -15298.54 -15298.54 -15473.132 -15473.132 337.76039 337.76039 59565.911 59565.911 2028.9864 2028.9864 Loop time of 118.647 on 1 procs for 1000 steps with 4000 atoms Performance: 0.728 ns/day, 32.958 hours/ns, 8.428 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.34 | 118.34 | 118.34 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052479 | 0.052479 | 0.052479 | 0.0 | 0.04 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.21438 | 0.21438 | 0.21438 | 0.0 | 0.18 Other | | 0.04026 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174.00 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559344.0 ave 559344 max 559344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559344 Ave neighs/atom = 139.83600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.447386486996, Press = -3.64776470078511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15298.54 -15298.54 -15473.132 -15473.132 337.76039 337.76039 59565.911 59565.911 2028.9864 2028.9864 15000 -15305.016 -15305.016 -15473.337 -15473.337 325.62842 325.62842 59627.026 59627.026 -210.51661 -210.51661 Loop time of 111.798 on 1 procs for 1000 steps with 4000 atoms Performance: 0.773 ns/day, 31.055 hours/ns, 8.945 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.51 | 111.51 | 111.51 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082922 | 0.082922 | 0.082922 | 0.0 | 0.07 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.18797 | 0.18797 | 0.18797 | 0.0 | 0.17 Other | | 0.02038 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178.00 ave 8178 max 8178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559530.0 ave 559530 max 559530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559530 Ave neighs/atom = 139.88250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.585803184569, Press = -6.71388806033015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15305.016 -15305.016 -15473.337 -15473.337 325.62842 325.62842 59627.026 59627.026 -210.51661 -210.51661 16000 -15301.731 -15301.731 -15474.806 -15474.806 334.82674 334.82674 59657.233 59657.233 -1232.2945 -1232.2945 Loop time of 108.661 on 1 procs for 1000 steps with 4000 atoms Performance: 0.795 ns/day, 30.184 hours/ns, 9.203 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.3 | 108.3 | 108.3 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094334 | 0.094334 | 0.094334 | 0.0 | 0.09 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.2297 | 0.2297 | 0.2297 | 0.0 | 0.21 Other | | 0.04028 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172.00 ave 8172 max 8172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559442.0 ave 559442 max 559442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559442 Ave neighs/atom = 139.86050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.69267767516, Press = -0.103913135007272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15301.731 -15301.731 -15474.806 -15474.806 334.82674 334.82674 59657.233 59657.233 -1232.2945 -1232.2945 17000 -15305.262 -15305.262 -15477.522 -15477.522 333.24734 333.24734 59562.76 59562.76 1517.1689 1517.1689 Loop time of 108.824 on 1 procs for 1000 steps with 4000 atoms Performance: 0.794 ns/day, 30.229 hours/ns, 9.189 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.56 | 108.56 | 108.56 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052311 | 0.052311 | 0.052311 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18964 | 0.18964 | 0.18964 | 0.0 | 0.17 Other | | 0.02039 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179.00 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559396.0 ave 559396 max 559396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559396 Ave neighs/atom = 139.84900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.63690847685, Press = -0.0956604287969923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15305.262 -15305.262 -15477.522 -15477.522 333.24734 333.24734 59562.76 59562.76 1517.1689 1517.1689 18000 -15304.239 -15304.239 -15476.201 -15476.201 332.67277 332.67277 59593.172 59593.172 623.45684 623.45684 Loop time of 105.6 on 1 procs for 1000 steps with 4000 atoms Performance: 0.818 ns/day, 29.333 hours/ns, 9.470 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.28 | 105.28 | 105.28 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052601 | 0.052601 | 0.052601 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.22799 | 0.22799 | 0.22799 | 0.0 | 0.22 Other | | 0.04051 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191.00 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559558.0 ave 559558 max 559558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559558 Ave neighs/atom = 139.88950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.664279914172, Press = -4.00931112758083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15304.239 -15304.239 -15476.201 -15476.201 332.67277 332.67277 59593.172 59593.172 623.45684 623.45684 19000 -15301.458 -15301.458 -15475.594 -15475.594 336.87683 336.87683 59673.904 59673.904 -1877.8204 -1877.8204 Loop time of 99.3583 on 1 procs for 1000 steps with 4000 atoms Performance: 0.870 ns/day, 27.600 hours/ns, 10.065 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.078 | 99.078 | 99.078 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05223 | 0.05223 | 0.05223 | 0.0 | 0.05 Output | 5.17e-05 | 5.17e-05 | 5.17e-05 | 0.0 | 0.00 Modify | 0.1879 | 0.1879 | 0.1879 | 0.0 | 0.19 Other | | 0.04025 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186.00 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559494.0 ave 559494 max 559494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559494 Ave neighs/atom = 139.87350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.64012749311, Press = -5.2911487829128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15301.458 -15301.458 -15475.594 -15475.594 336.87683 336.87683 59673.904 59673.904 -1877.8204 -1877.8204 20000 -15308.087 -15308.087 -15476.961 -15476.961 326.69933 326.69933 59619.295 59619.295 -347.99679 -347.99679 Loop time of 96.7324 on 1 procs for 1000 steps with 4000 atoms Performance: 0.893 ns/day, 26.870 hours/ns, 10.338 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.47 | 96.47 | 96.47 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072577 | 0.072577 | 0.072577 | 0.0 | 0.08 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16982 | 0.16982 | 0.16982 | 0.0 | 0.18 Other | | 0.02014 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181.00 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559314.0 ave 559314 max 559314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559314 Ave neighs/atom = 139.82850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.499468113351, Press = -2.16851642401682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15308.087 -15308.087 -15476.961 -15476.961 326.69933 326.69933 59619.295 59619.295 -347.99679 -347.99679 21000 -15300.135 -15300.135 -15472.326 -15472.326 333.116 333.116 59603.18 59603.18 788.45041 788.45041 Loop time of 100.371 on 1 procs for 1000 steps with 4000 atoms Performance: 0.861 ns/day, 27.881 hours/ns, 9.963 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.13 | 100.13 | 100.13 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052314 | 0.052314 | 0.052314 | 0.0 | 0.05 Output | 5.8e-05 | 5.8e-05 | 5.8e-05 | 0.0 | 0.00 Modify | 0.16746 | 0.16746 | 0.16746 | 0.0 | 0.17 Other | | 0.02021 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183.00 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559444.0 ave 559444 max 559444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559444 Ave neighs/atom = 139.86100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.418935670382, Press = -0.720817695123376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15300.135 -15300.135 -15472.326 -15472.326 333.116 333.116 59603.18 59603.18 788.45041 788.45041 22000 -15303.202 -15303.202 -15475.149 -15475.149 332.64174 332.64174 59595.172 59595.172 711.1434 711.1434 Loop time of 98.7908 on 1 procs for 1000 steps with 4000 atoms Performance: 0.875 ns/day, 27.442 hours/ns, 10.122 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.51 | 98.51 | 98.51 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052654 | 0.052654 | 0.052654 | 0.0 | 0.05 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.20783 | 0.20783 | 0.20783 | 0.0 | 0.21 Other | | 0.02025 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184.00 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559462.0 ave 559462 max 559462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559462 Ave neighs/atom = 139.86550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.428226814776, Press = -3.50269849071351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15303.202 -15303.202 -15475.149 -15475.149 332.64174 332.64174 59595.172 59595.172 711.1434 711.1434 23000 -15308.448 -15308.448 -15477.509 -15477.509 327.05971 327.05971 59634.155 59634.155 -876.64754 -876.64754 Loop time of 96.9072 on 1 procs for 1000 steps with 4000 atoms Performance: 0.892 ns/day, 26.919 hours/ns, 10.319 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.648 | 96.648 | 96.648 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052397 | 0.052397 | 0.052397 | 0.0 | 0.05 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.18658 | 0.18658 | 0.18658 | 0.0 | 0.19 Other | | 0.02034 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183.00 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559450.0 ave 559450 max 559450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559450 Ave neighs/atom = 139.86250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.276148140712, Press = -2.72818709142227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15308.448 -15308.448 -15477.509 -15477.509 327.05971 327.05971 59634.155 59634.155 -876.64754 -876.64754 24000 -15304.285 -15304.285 -15476.229 -15476.229 332.63689 332.63689 59633.093 59633.093 -755.25067 -755.25067 Loop time of 99.825 on 1 procs for 1000 steps with 4000 atoms Performance: 0.866 ns/day, 27.729 hours/ns, 10.018 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.587 | 99.587 | 99.587 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052097 | 0.052097 | 0.052097 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16606 | 0.16606 | 0.16606 | 0.0 | 0.17 Other | | 0.02022 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8165.00 ave 8165 max 8165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559388.0 ave 559388 max 559388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559388 Ave neighs/atom = 139.84700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.267320709355, Press = -1.35062714727507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15304.285 -15304.285 -15476.229 -15476.229 332.63689 332.63689 59633.093 59633.093 -755.25067 -755.25067 25000 -15304.256 -15304.256 -15477.41 -15477.41 334.97914 334.97914 59621.985 59621.985 -395.42265 -395.42265 Loop time of 94.997 on 1 procs for 1000 steps with 4000 atoms Performance: 0.910 ns/day, 26.388 hours/ns, 10.527 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.758 | 94.758 | 94.758 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052282 | 0.052282 | 0.052282 | 0.0 | 0.06 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.16646 | 0.16646 | 0.16646 | 0.0 | 0.18 Other | | 0.02039 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183.00 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559460.0 ave 559460 max 559460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559460 Ave neighs/atom = 139.86500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.353369506073, Press = -1.88696350425469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15304.256 -15304.256 -15477.41 -15477.41 334.97914 334.97914 59621.985 59621.985 -395.42265 -395.42265 26000 -15307.483 -15307.483 -15477.493 -15477.493 328.89621 328.89621 59547.585 59547.585 1916.3565 1916.3565 Loop time of 89.6605 on 1 procs for 1000 steps with 4000 atoms Performance: 0.964 ns/day, 24.906 hours/ns, 11.153 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.411 | 89.411 | 89.411 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052256 | 0.052256 | 0.052256 | 0.0 | 0.06 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.17743 | 0.17743 | 0.17743 | 0.0 | 0.20 Other | | 0.02023 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192.00 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559488.0 ave 559488 max 559488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559488 Ave neighs/atom = 139.87200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.35507393801, Press = -0.659139372971683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15307.483 -15307.483 -15477.493 -15477.493 328.89621 328.89621 59547.585 59547.585 1916.3565 1916.3565 27000 -15300.897 -15300.897 -15477.155 -15477.155 340.98316 340.98316 59590.926 59590.926 763.55103 763.55103 Loop time of 91.406 on 1 procs for 1000 steps with 4000 atoms Performance: 0.945 ns/day, 25.391 hours/ns, 10.940 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.164 | 91.164 | 91.164 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052217 | 0.052217 | 0.052217 | 0.0 | 0.06 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.1689 | 0.1689 | 0.1689 | 0.0 | 0.18 Other | | 0.02039 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179.00 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559502.0 ave 559502 max 559502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559502 Ave neighs/atom = 139.87550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.359146350881, Press = -4.18348597697981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15300.897 -15300.897 -15477.155 -15477.155 340.98316 340.98316 59590.926 59590.926 763.55103 763.55103 28000 -15310.791 -15310.791 -15479.515 -15479.515 326.40789 326.40789 59647.237 59647.237 -1471.9287 -1471.9287 Loop time of 90.1602 on 1 procs for 1000 steps with 4000 atoms Performance: 0.958 ns/day, 25.044 hours/ns, 11.091 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.92 | 89.92 | 89.92 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052511 | 0.052511 | 0.052511 | 0.0 | 0.06 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16723 | 0.16723 | 0.16723 | 0.0 | 0.19 Other | | 0.02046 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178.00 ave 8178 max 8178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559484.0 ave 559484 max 559484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559484 Ave neighs/atom = 139.87100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.31798836006, Press = -2.85434852189199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15310.791 -15310.791 -15479.515 -15479.515 326.40789 326.40789 59647.237 59647.237 -1471.9287 -1471.9287 29000 -15302.893 -15302.893 -15475.432 -15475.432 333.78803 333.78803 59617.782 59617.782 -14.249447 -14.249447 Loop time of 90.4984 on 1 procs for 1000 steps with 4000 atoms Performance: 0.955 ns/day, 25.138 hours/ns, 11.050 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.258 | 90.258 | 90.258 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053762 | 0.053762 | 0.053762 | 0.0 | 0.06 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16583 | 0.16583 | 0.16583 | 0.0 | 0.18 Other | | 0.02035 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182.00 ave 8182 max 8182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559386.0 ave 559386 max 559386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559386 Ave neighs/atom = 139.84650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.264718030333, Press = -0.928790214614331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15302.893 -15302.893 -15475.432 -15475.432 333.78803 333.78803 59617.782 59617.782 -14.249447 -14.249447 30000 -15305.275 -15305.275 -15473.789 -15473.789 326.00183 326.00183 59565.472 59565.472 1768.6802 1768.6802 Loop time of 90.4161 on 1 procs for 1000 steps with 4000 atoms Performance: 0.956 ns/day, 25.116 hours/ns, 11.060 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.155 | 90.155 | 90.155 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052631 | 0.052631 | 0.052631 | 0.0 | 0.06 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.18763 | 0.18763 | 0.18763 | 0.0 | 0.21 Other | | 0.02034 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163.00 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559564.0 ave 559564 max 559564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559564 Ave neighs/atom = 139.89100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.26590232341, Press = -1.65196992923021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15305.275 -15305.275 -15473.789 -15473.789 326.00183 326.00183 59565.472 59565.472 1768.6802 1768.6802 31000 -15303.647 -15303.647 -15473.773 -15473.773 329.11944 329.11944 59589.624 59589.624 1125.2322 1125.2322 Loop time of 90.2953 on 1 procs for 1000 steps with 4000 atoms Performance: 0.957 ns/day, 25.082 hours/ns, 11.075 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.056 | 90.056 | 90.056 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052365 | 0.052365 | 0.052365 | 0.0 | 0.06 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.1664 | 0.1664 | 0.1664 | 0.0 | 0.18 Other | | 0.02031 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179.00 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559572.0 ave 559572 max 559572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559572 Ave neighs/atom = 139.89300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.27289158134, Press = -2.68362018096624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15303.647 -15303.647 -15473.773 -15473.773 329.11944 329.11944 59589.624 59589.624 1125.2322 1125.2322 32000 -15294.349 -15294.349 -15472.409 -15472.409 344.46926 344.46926 59676.458 59676.458 -1409.9979 -1409.9979 Loop time of 91.4287 on 1 procs for 1000 steps with 4000 atoms Performance: 0.945 ns/day, 25.397 hours/ns, 10.937 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.17 | 91.17 | 91.17 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071735 | 0.071735 | 0.071735 | 0.0 | 0.08 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.16721 | 0.16721 | 0.16721 | 0.0 | 0.18 Other | | 0.02007 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175.00 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559526.0 ave 559526 max 559526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559526 Ave neighs/atom = 139.88150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.296360879384, Press = -3.16582640022793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15294.349 -15294.349 -15472.409 -15472.409 344.46926 344.46926 59676.458 59676.458 -1409.9979 -1409.9979 33000 -15304.67 -15304.67 -15474.212 -15474.212 327.99067 327.99067 59632.232 59632.232 -444.71484 -444.71484 Loop time of 92.5738 on 1 procs for 1000 steps with 4000 atoms Performance: 0.933 ns/day, 25.715 hours/ns, 10.802 timesteps/s 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.316 | 92.316 | 92.316 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051934 | 0.051934 | 0.051934 | 0.0 | 0.06 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.18623 | 0.18623 | 0.18623 | 0.0 | 0.20 Other | | 0.02004 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8171.00 ave 8171 max 8171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559392.0 ave 559392 max 559392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559392 Ave neighs/atom = 139.84800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.371528030172, Press = -0.488964104147424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15304.67 -15304.67 -15474.212 -15474.212 327.99067 327.99067 59632.232 59632.232 -444.71484 -444.71484 34000 -15299.911 -15299.911 -15474.389 -15474.389 337.53947 337.53947 59556.897 59556.897 1912.6894 1912.6894 Loop time of 90.5293 on 1 procs for 1000 steps with 4000 atoms Performance: 0.954 ns/day, 25.147 hours/ns, 11.046 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.28 | 90.28 | 90.28 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052222 | 0.052222 | 0.052222 | 0.0 | 0.06 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.17701 | 0.17701 | 0.17701 | 0.0 | 0.20 Other | | 0.02025 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8164.00 ave 8164 max 8164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559470.0 ave 559470 max 559470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559470 Ave neighs/atom = 139.86750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.404292436283, Press = -1.6238243000597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15299.911 -15299.911 -15474.389 -15474.389 337.53947 337.53947 59556.897 59556.897 1912.6894 1912.6894 35000 -15306.224 -15306.224 -15478.325 -15478.325 332.9412 332.9412 59619.49 59619.49 -605.05823 -605.05823 Loop time of 89.3622 on 1 procs for 1000 steps with 4000 atoms Performance: 0.967 ns/day, 24.823 hours/ns, 11.190 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.122 | 89.122 | 89.122 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052303 | 0.052303 | 0.052303 | 0.0 | 0.06 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16794 | 0.16794 | 0.16794 | 0.0 | 0.19 Other | | 0.02029 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8188.00 ave 8188 max 8188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559554.0 ave 559554 max 559554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559554 Ave neighs/atom = 139.88850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.439097779829, Press = -1.67687341212087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15306.224 -15306.224 -15478.325 -15478.325 332.9412 332.9412 59619.49 59619.49 -605.05823 -605.05823 36000 -15302.168 -15302.168 -15475.74 -15475.74 335.78759 335.78759 59624.135 59624.135 -203.62762 -203.62762 Loop time of 91.3316 on 1 procs for 1000 steps with 4000 atoms Performance: 0.946 ns/day, 25.370 hours/ns, 10.949 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.071 | 91.071 | 91.071 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052518 | 0.052518 | 0.052518 | 0.0 | 0.06 Output | 4.25e-05 | 4.25e-05 | 4.25e-05 | 0.0 | 0.00 Modify | 0.18803 | 0.18803 | 0.18803 | 0.0 | 0.21 Other | | 0.02012 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184.00 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559390.0 ave 559390 max 559390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559390 Ave neighs/atom = 139.84750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.494328768729, Press = -1.15862963223959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15302.168 -15302.168 -15475.74 -15475.74 335.78759 335.78759 59624.135 59624.135 -203.62762 -203.62762 37000 -15303.303 -15303.303 -15476.727 -15476.727 335.49962 335.49962 59542.909 59542.909 2121.5733 2121.5733 Loop time of 91.08 on 1 procs for 1000 steps with 4000 atoms Performance: 0.949 ns/day, 25.300 hours/ns, 10.979 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.84 | 90.84 | 90.84 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052975 | 0.052975 | 0.052975 | 0.0 | 0.06 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.16687 | 0.16687 | 0.16687 | 0.0 | 0.18 Other | | 0.02023 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193.00 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559420.0 ave 559420 max 559420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559420 Ave neighs/atom = 139.85500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.531411246959, Press = -1.07045316604368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15303.303 -15303.303 -15476.727 -15476.727 335.49962 335.49962 59542.909 59542.909 2121.5733 2121.5733 38000 -15307.111 -15307.111 -15477.205 -15477.205 329.05802 329.05802 59608.173 59608.173 -10.707039 -10.707039 Loop time of 91.2235 on 1 procs for 1000 steps with 4000 atoms Performance: 0.947 ns/day, 25.340 hours/ns, 10.962 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.972 | 90.972 | 90.972 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06151 | 0.06151 | 0.06151 | 0.0 | 0.07 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.16962 | 0.16962 | 0.16962 | 0.0 | 0.19 Other | | 0.0201 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177.00 ave 8177 max 8177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559490.0 ave 559490 max 559490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559490 Ave neighs/atom = 139.87250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.530982041751, Press = -2.07623056905259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15307.111 -15307.111 -15477.205 -15477.205 329.05802 329.05802 59608.173 59608.173 -10.707039 -10.707039 39000 -15306.92 -15306.92 -15478.189 -15478.189 331.33037 331.33037 59684.946 59684.946 -2598.5029 -2598.5029 Loop time of 91.1839 on 1 procs for 1000 steps with 4000 atoms Performance: 0.948 ns/day, 25.329 hours/ns, 10.967 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.944 | 90.944 | 90.944 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052636 | 0.052636 | 0.052636 | 0.0 | 0.06 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16669 | 0.16669 | 0.16669 | 0.0 | 0.18 Other | | 0.02024 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180.00 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559510.0 ave 559510 max 559510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559510 Ave neighs/atom = 139.87750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.519787820604, Press = -1.5961877463008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15306.92 -15306.92 -15478.189 -15478.189 331.33037 331.33037 59684.946 59684.946 -2598.5029 -2598.5029 40000 -15300.522 -15300.522 -15472.594 -15472.594 332.88364 332.88364 59587.942 59587.942 1203.5513 1203.5513 Loop time of 89.9915 on 1 procs for 1000 steps with 4000 atoms Performance: 0.960 ns/day, 24.998 hours/ns, 11.112 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.753 | 89.753 | 89.753 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052163 | 0.052163 | 0.052163 | 0.0 | 0.06 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.16646 | 0.16646 | 0.16646 | 0.0 | 0.18 Other | | 0.02018 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177.00 ave 8177 max 8177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559394.0 ave 559394 max 559394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559394 Ave neighs/atom = 139.84850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.488925982677, Press = -0.220462247558715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15300.522 -15300.522 -15472.594 -15472.594 332.88364 332.88364 59587.942 59587.942 1203.5513 1203.5513 41000 -15308.788 -15308.788 -15480.164 -15480.164 331.53911 331.53911 59606.516 59606.516 -280.06724 -280.06724 Loop time of 91.2754 on 1 procs for 1000 steps with 4000 atoms Performance: 0.947 ns/day, 25.354 hours/ns, 10.956 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.017 | 91.017 | 91.017 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052294 | 0.052294 | 0.052294 | 0.0 | 0.06 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.18539 | 0.18539 | 0.18539 | 0.0 | 0.20 Other | | 0.02028 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176.00 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559470.0 ave 559470 max 559470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559470 Ave neighs/atom = 139.86750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.448948938094, Press = -1.61872387580453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15308.788 -15308.788 -15480.164 -15480.164 331.53911 331.53911 59606.516 59606.516 -280.06724 -280.06724 42000 -15303.353 -15303.353 -15474.244 -15474.244 330.60075 330.60075 59619.122 59619.122 -39.776786 -39.776786 Loop time of 89.1925 on 1 procs for 1000 steps with 4000 atoms Performance: 0.969 ns/day, 24.776 hours/ns, 11.212 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.95 | 88.95 | 88.95 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054359 | 0.054359 | 0.054359 | 0.0 | 0.06 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.16784 | 0.16784 | 0.16784 | 0.0 | 0.19 Other | | 0.02054 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186.00 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559452.0 ave 559452 max 559452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559452 Ave neighs/atom = 139.86300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.471092888196, Press = -1.35040429662305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15303.353 -15303.353 -15474.244 -15474.244 330.60075 330.60075 59619.122 59619.122 -39.776786 -39.776786 43000 -15303.477 -15303.477 -15477.195 -15477.195 336.06961 336.06961 59548.499 59548.499 1889.7076 1889.7076 Loop time of 92.8566 on 1 procs for 1000 steps with 4000 atoms Performance: 0.930 ns/day, 25.794 hours/ns, 10.769 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.592 | 92.592 | 92.592 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073014 | 0.073014 | 0.073014 | 0.0 | 0.08 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.17163 | 0.17163 | 0.17163 | 0.0 | 0.18 Other | | 0.02031 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187.00 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559444.0 ave 559444 max 559444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559444 Ave neighs/atom = 139.86100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.452120103885, Press = -0.966578647141729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15303.477 -15303.477 -15477.195 -15477.195 336.06961 336.06961 59548.499 59548.499 1889.7076 1889.7076 44000 -15303.17 -15303.17 -15475.617 -15475.617 333.6118 333.6118 59599.814 59599.814 602.68607 602.68607 Loop time of 91.6922 on 1 procs for 1000 steps with 4000 atoms Performance: 0.942 ns/day, 25.470 hours/ns, 10.906 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.428 | 91.428 | 91.428 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072713 | 0.072713 | 0.072713 | 0.0 | 0.08 Output | 6.18e-05 | 6.18e-05 | 6.18e-05 | 0.0 | 0.00 Modify | 0.17082 | 0.17082 | 0.17082 | 0.0 | 0.19 Other | | 0.02038 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191.00 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559422.0 ave 559422 max 559422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559422 Ave neighs/atom = 139.85550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.484179808382, Press = -2.41907338425094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -15303.17 -15303.17 -15475.617 -15475.617 333.6118 333.6118 59599.814 59599.814 602.68607 602.68607 45000 -15296.051 -15296.051 -15469.633 -15469.633 335.80547 335.80547 59665.083 59665.083 -846.73774 -846.73774 Loop time of 92.1273 on 1 procs for 1000 steps with 4000 atoms Performance: 0.938 ns/day, 25.591 hours/ns, 10.855 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.886 | 91.886 | 91.886 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052722 | 0.052722 | 0.052722 | 0.0 | 0.06 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.16793 | 0.16793 | 0.16793 | 0.0 | 0.18 Other | | 0.02028 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185.00 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559448.0 ave 559448 max 559448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559448 Ave neighs/atom = 139.86200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.508129954135, Press = -1.31183262211355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -15296.051 -15296.051 -15469.633 -15469.633 335.80547 335.80547 59665.083 59665.083 -846.73774 -846.73774 46000 -15306.693 -15306.693 -15477.781 -15477.781 330.98123 330.98123 59615.385 59615.385 -113.00774 -113.00774 Loop time of 90.8471 on 1 procs for 1000 steps with 4000 atoms Performance: 0.951 ns/day, 25.235 hours/ns, 11.008 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.6 | 90.6 | 90.6 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052175 | 0.052175 | 0.052175 | 0.0 | 0.06 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.17446 | 0.17446 | 0.17446 | 0.0 | 0.19 Other | | 0.02074 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180.00 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559422.0 ave 559422 max 559422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559422 Ave neighs/atom = 139.85550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.543716178326, Press = -1.14776810243845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -15306.693 -15306.693 -15477.781 -15477.781 330.98123 330.98123 59615.385 59615.385 -113.00774 -113.00774 47000 -15307.531 -15307.531 -15476.058 -15476.058 326.02846 326.02846 59598.336 59598.336 371.10353 371.10353 Loop time of 91.5356 on 1 procs for 1000 steps with 4000 atoms Performance: 0.944 ns/day, 25.427 hours/ns, 10.925 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.295 | 91.295 | 91.295 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054326 | 0.054326 | 0.054326 | 0.0 | 0.06 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.16647 | 0.16647 | 0.16647 | 0.0 | 0.18 Other | | 0.02004 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166.00 ave 8166 max 8166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559418.0 ave 559418 max 559418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559418 Ave neighs/atom = 139.85450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.550998625473, Press = -0.862294025686583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -15307.531 -15307.531 -15476.058 -15476.058 326.02846 326.02846 59598.336 59598.336 371.10353 371.10353 48000 -15307.321 -15307.321 -15475.585 -15475.585 325.51752 325.51752 59577.876 59577.876 1154.4055 1154.4055 Loop time of 91.3826 on 1 procs for 1000 steps with 4000 atoms Performance: 0.945 ns/day, 25.384 hours/ns, 10.943 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.139 | 91.139 | 91.139 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053946 | 0.053946 | 0.053946 | 0.0 | 0.06 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.1681 | 0.1681 | 0.1681 | 0.0 | 0.18 Other | | 0.02133 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185.00 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559466.0 ave 559466 max 559466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559466 Ave neighs/atom = 139.86650 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.517870660286, Press = -0.996861106682502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -15307.321 -15307.321 -15475.585 -15475.585 325.51752 325.51752 59577.876 59577.876 1154.4055 1154.4055 49000 -15305.664 -15305.664 -15476.937 -15476.937 331.34023 331.34023 59517.307 59517.307 2964.1247 2964.1247 Loop time of 92.4726 on 1 procs for 1000 steps with 4000 atoms Performance: 0.934 ns/day, 25.687 hours/ns, 10.814 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.234 | 92.234 | 92.234 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051937 | 0.051937 | 0.051937 | 0.0 | 0.06 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.16655 | 0.16655 | 0.16655 | 0.0 | 0.18 Other | | 0.02031 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170.00 ave 8170 max 8170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559472.0 ave 559472 max 559472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559472 Ave neighs/atom = 139.86800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.503292715009, Press = -1.33218925559113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -15305.664 -15305.664 -15476.937 -15476.937 331.34023 331.34023 59517.307 59517.307 2964.1247 2964.1247 50000 -15301.561 -15301.561 -15473.692 -15473.692 332.99997 332.99997 59633.724 59633.724 -289.4951 -289.4951 Loop time of 85.7476 on 1 procs for 1000 steps with 4000 atoms Performance: 1.008 ns/day, 23.819 hours/ns, 11.662 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.51 | 85.51 | 85.51 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052018 | 0.052018 | 0.052018 | 0.0 | 0.06 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16583 | 0.16583 | 0.16583 | 0.0 | 0.19 Other | | 0.01994 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177.00 ave 8177 max 8177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559582.0 ave 559582 max 559582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559582 Ave neighs/atom = 139.89550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.501713587235, Press = -1.64282117007124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -15301.561 -15301.561 -15473.692 -15473.692 332.99997 332.99997 59633.724 59633.724 -289.4951 -289.4951 51000 -15302.306 -15302.306 -15475.79 -15475.79 335.61492 335.61492 59592.096 59592.096 797.0984 797.0984 Loop time of 84.4495 on 1 procs for 1000 steps with 4000 atoms Performance: 1.023 ns/day, 23.458 hours/ns, 11.841 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.21 | 84.21 | 84.21 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052059 | 0.052059 | 0.052059 | 0.0 | 0.06 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16668 | 0.16668 | 0.16668 | 0.0 | 0.20 Other | | 0.02085 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181.00 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559440.0 ave 559440 max 559440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559440 Ave neighs/atom = 139.86000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.520421579869, Press = -0.839095217014207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -15302.306 -15302.306 -15475.79 -15475.79 335.61492 335.61492 59592.096 59592.096 797.0984 797.0984 52000 -15307.321 -15307.321 -15476.01 -15476.01 326.33966 326.33966 59537.532 59537.532 2385.1135 2385.1135 Loop time of 84.2559 on 1 procs for 1000 steps with 4000 atoms Performance: 1.025 ns/day, 23.404 hours/ns, 11.869 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.015 | 84.015 | 84.015 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051591 | 0.051591 | 0.051591 | 0.0 | 0.06 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.16646 | 0.16646 | 0.16646 | 0.0 | 0.20 Other | | 0.02264 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184.00 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559484.0 ave 559484 max 559484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559484 Ave neighs/atom = 139.87100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.542998046984, Press = -1.13912826004405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -15307.321 -15307.321 -15476.01 -15476.01 326.33966 326.33966 59537.532 59537.532 2385.1135 2385.1135 53000 -15302.363 -15302.363 -15476.695 -15476.695 337.25685 337.25685 59667.285 59667.285 -1820.4083 -1820.4083 Loop time of 84.0631 on 1 procs for 1000 steps with 4000 atoms Performance: 1.028 ns/day, 23.351 hours/ns, 11.896 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.825 | 83.825 | 83.825 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051866 | 0.051866 | 0.051866 | 0.0 | 0.06 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.1663 | 0.1663 | 0.1663 | 0.0 | 0.20 Other | | 0.02004 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191.00 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559532.0 ave 559532 max 559532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559532 Ave neighs/atom = 139.88300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.529166598927, Press = -2.59944390736779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -15302.363 -15302.363 -15476.695 -15476.695 337.25685 337.25685 59667.285 59667.285 -1820.4083 -1820.4083 54000 -15304.477 -15304.477 -15475.095 -15475.095 330.07133 330.07133 59684.668 59684.668 -2200.4721 -2200.4721 Loop time of 84.5046 on 1 procs for 1000 steps with 4000 atoms Performance: 1.022 ns/day, 23.473 hours/ns, 11.834 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.267 | 84.267 | 84.267 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051801 | 0.051801 | 0.051801 | 0.0 | 0.06 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16571 | 0.16571 | 0.16571 | 0.0 | 0.20 Other | | 0.02011 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163.00 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559458.0 ave 559458 max 559458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559458 Ave neighs/atom = 139.86450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.517805440396, Press = -0.487979795491543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -15304.477 -15304.477 -15475.095 -15475.095 330.07133 330.07133 59684.668 59684.668 -2200.4721 -2200.4721 55000 -15299.744 -15299.744 -15473.157 -15473.157 335.48022 335.48022 59584.347 59584.347 1274.4991 1274.4991 Loop time of 84.1234 on 1 procs for 1000 steps with 4000 atoms Performance: 1.027 ns/day, 23.368 hours/ns, 11.887 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.884 | 83.884 | 83.884 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051888 | 0.051888 | 0.051888 | 0.0 | 0.06 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16685 | 0.16685 | 0.16685 | 0.0 | 0.20 Other | | 0.02013 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8171.00 ave 8171 max 8171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559322.0 ave 559322 max 559322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559322 Ave neighs/atom = 139.83050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.514795597374, Press = -0.27594987470889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -15299.744 -15299.744 -15473.157 -15473.157 335.48022 335.48022 59584.347 59584.347 1274.4991 1274.4991 56000 -15307.081 -15307.081 -15474.585 -15474.585 324.04828 324.04828 59610.69 59610.69 140.6687 140.6687 Loop time of 84.2074 on 1 procs for 1000 steps with 4000 atoms Performance: 1.026 ns/day, 23.391 hours/ns, 11.875 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.967 | 83.967 | 83.967 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054981 | 0.054981 | 0.054981 | 0.0 | 0.07 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.16528 | 0.16528 | 0.16528 | 0.0 | 0.20 Other | | 0.02009 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173.00 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559438.0 ave 559438 max 559438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559438 Ave neighs/atom = 139.85950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.51367166634, Press = -1.29347584235753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -15307.081 -15307.081 -15474.585 -15474.585 324.04828 324.04828 59610.69 59610.69 140.6687 140.6687 57000 -15304.08 -15304.08 -15478.101 -15478.101 336.65529 336.65529 59649.256 59649.256 -1472.8781 -1472.8781 Loop time of 84.5561 on 1 procs for 1000 steps with 4000 atoms Performance: 1.022 ns/day, 23.488 hours/ns, 11.826 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.318 | 84.318 | 84.318 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05235 | 0.05235 | 0.05235 | 0.0 | 0.06 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16587 | 0.16587 | 0.16587 | 0.0 | 0.20 Other | | 0.0199 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174.00 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559436.0 ave 559436 max 559436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559436 Ave neighs/atom = 139.85900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.547082182178, Press = -0.540106038439192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -15304.08 -15304.08 -15478.101 -15478.101 336.65529 336.65529 59649.256 59649.256 -1472.8781 -1472.8781 58000 -15306.89 -15306.89 -15478.915 -15478.915 332.79466 332.79466 59504.669 59504.669 3123.748 3123.748 Loop time of 84.3663 on 1 procs for 1000 steps with 4000 atoms Performance: 1.024 ns/day, 23.435 hours/ns, 11.853 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.128 | 84.128 | 84.128 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052108 | 0.052108 | 0.052108 | 0.0 | 0.06 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.16585 | 0.16585 | 0.16585 | 0.0 | 0.20 Other | | 0.02009 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179.00 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559370.0 ave 559370 max 559370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559370 Ave neighs/atom = 139.84250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.536938559253, Press = 0.243363723038724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -15306.89 -15306.89 -15478.915 -15478.915 332.79466 332.79466 59504.669 59504.669 3123.748 3123.748 59000 -15305.557 -15305.557 -15476.925 -15476.925 331.52278 331.52278 59615.616 59615.616 -138.68862 -138.68862 Loop time of 84.1872 on 1 procs for 1000 steps with 4000 atoms Performance: 1.026 ns/day, 23.385 hours/ns, 11.878 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.95 | 83.95 | 83.95 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052049 | 0.052049 | 0.052049 | 0.0 | 0.06 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16545 | 0.16545 | 0.16545 | 0.0 | 0.20 Other | | 0.02002 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8164.00 ave 8164 max 8164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559612.0 ave 559612 max 559612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559612 Ave neighs/atom = 139.90300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.537282787725, Press = -1.6777171599453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -15305.557 -15305.557 -15476.925 -15476.925 331.52278 331.52278 59615.616 59615.616 -138.68862 -138.68862 60000 -15298.293 -15298.293 -15473.716 -15473.716 339.36906 339.36906 59630.415 59630.415 -120.13648 -120.13648 Loop time of 84.4091 on 1 procs for 1000 steps with 4000 atoms Performance: 1.024 ns/day, 23.447 hours/ns, 11.847 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.172 | 84.172 | 84.172 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051597 | 0.051597 | 0.051597 | 0.0 | 0.06 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.16593 | 0.16593 | 0.16593 | 0.0 | 0.20 Other | | 0.01992 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178.00 ave 8178 max 8178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559448.0 ave 559448 max 559448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559448 Ave neighs/atom = 139.86200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.552542903895, Press = -0.857383743586181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -15298.293 -15298.293 -15473.716 -15473.716 339.36906 339.36906 59630.415 59630.415 -120.13648 -120.13648 61000 -15304.635 -15304.635 -15476.841 -15476.841 333.1451 333.1451 59665.112 59665.112 -1753.0537 -1753.0537 Loop time of 84.4647 on 1 procs for 1000 steps with 4000 atoms Performance: 1.023 ns/day, 23.462 hours/ns, 11.839 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.225 | 84.225 | 84.225 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052027 | 0.052027 | 0.052027 | 0.0 | 0.06 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16702 | 0.16702 | 0.16702 | 0.0 | 0.20 Other | | 0.0201 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181.00 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559448.0 ave 559448 max 559448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559448 Ave neighs/atom = 139.86200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.525294046493, Press = -0.934063616036265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -15304.635 -15304.635 -15476.841 -15476.841 333.1451 333.1451 59665.112 59665.112 -1753.0537 -1753.0537 62000 -15303.802 -15303.802 -15476.011 -15476.011 333.14876 333.14876 59606.312 59606.312 379.01688 379.01688 Loop time of 84.3303 on 1 procs for 1000 steps with 4000 atoms Performance: 1.025 ns/day, 23.425 hours/ns, 11.858 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.092 | 84.092 | 84.092 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051892 | 0.051892 | 0.051892 | 0.0 | 0.06 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.16588 | 0.16588 | 0.16588 | 0.0 | 0.20 Other | | 0.02009 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190.00 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559340.0 ave 559340 max 559340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559340 Ave neighs/atom = 139.83500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.519976074645, Press = -0.541147946640831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -15303.802 -15303.802 -15476.011 -15476.011 333.14876 333.14876 59606.312 59606.312 379.01688 379.01688 63000 -15304.299 -15304.299 -15478.901 -15478.901 337.78094 337.78094 59540.593 59540.593 2052.3227 2052.3227 Loop time of 84.4582 on 1 procs for 1000 steps with 4000 atoms Performance: 1.023 ns/day, 23.461 hours/ns, 11.840 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.221 | 84.221 | 84.221 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051768 | 0.051768 | 0.051768 | 0.0 | 0.06 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16561 | 0.16561 | 0.16561 | 0.0 | 0.20 Other | | 0.02007 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185.00 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559400.0 ave 559400 max 559400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559400 Ave neighs/atom = 139.85000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.522480044912, Press = -1.52800821308942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -15304.299 -15304.299 -15478.901 -15478.901 337.78094 337.78094 59540.593 59540.593 2052.3227 2052.3227 64000 -15300.28 -15300.28 -15472.329 -15472.329 332.8413 332.8413 59690.989 59690.989 -2141.3407 -2141.3407 Loop time of 84.9423 on 1 procs for 1000 steps with 4000 atoms Performance: 1.017 ns/day, 23.595 hours/ns, 11.773 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.704 | 84.704 | 84.704 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051497 | 0.051497 | 0.051497 | 0.0 | 0.06 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.16632 | 0.16632 | 0.16632 | 0.0 | 0.20 Other | | 0.0201 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186.00 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559534.0 ave 559534 max 559534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559534 Ave neighs/atom = 139.88350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.518070210594, Press = -1.26084241130756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -15300.28 -15300.28 -15472.329 -15472.329 332.8413 332.8413 59690.989 59690.989 -2141.3407 -2141.3407 65000 -15299.596 -15299.596 -15472.322 -15472.322 334.14988 334.14988 59607.69 59607.69 512.75358 512.75358 Loop time of 84.6326 on 1 procs for 1000 steps with 4000 atoms Performance: 1.021 ns/day, 23.509 hours/ns, 11.816 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.394 | 84.394 | 84.394 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05186 | 0.05186 | 0.05186 | 0.0 | 0.06 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16626 | 0.16626 | 0.16626 | 0.0 | 0.20 Other | | 0.02006 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176.00 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559294.0 ave 559294 max 559294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559294 Ave neighs/atom = 139.82350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.493978350858, Press = -0.268305220568607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -15299.596 -15299.596 -15472.322 -15472.322 334.14988 334.14988 59607.69 59607.69 512.75358 512.75358 66000 -15305.468 -15305.468 -15476.484 -15476.484 330.84312 330.84312 59585.06 59585.06 804.86356 804.86356 Loop time of 84.3472 on 1 procs for 1000 steps with 4000 atoms Performance: 1.024 ns/day, 23.430 hours/ns, 11.856 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.109 | 84.109 | 84.109 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051856 | 0.051856 | 0.051856 | 0.0 | 0.06 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16608 | 0.16608 | 0.16608 | 0.0 | 0.20 Other | | 0.02019 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173.00 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559460.0 ave 559460 max 559460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559460 Ave neighs/atom = 139.86500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.508516411488, Press = -0.705342363597309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -15305.468 -15305.468 -15476.484 -15476.484 330.84312 330.84312 59585.06 59585.06 804.86356 804.86356 67000 -15302.277 -15302.277 -15474.938 -15474.938 334.02351 334.02351 59656.882 59656.882 -1157.2208 -1157.2208 Loop time of 84.2721 on 1 procs for 1000 steps with 4000 atoms Performance: 1.025 ns/day, 23.409 hours/ns, 11.866 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.035 | 84.035 | 84.035 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051787 | 0.051787 | 0.051787 | 0.0 | 0.06 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.16551 | 0.16551 | 0.16551 | 0.0 | 0.20 Other | | 0.02014 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177.00 ave 8177 max 8177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559428.0 ave 559428 max 559428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559428 Ave neighs/atom = 139.85700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.543074297989, Press = -0.57685247539022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -15302.277 -15302.277 -15474.938 -15474.938 334.02351 334.02351 59656.882 59656.882 -1157.2208 -1157.2208 68000 -15300.158 -15300.158 -15474.859 -15474.859 337.97191 337.97191 59589.514 59589.514 930.39621 930.39621 Loop time of 84.4171 on 1 procs for 1000 steps with 4000 atoms Performance: 1.023 ns/day, 23.449 hours/ns, 11.846 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.178 | 84.178 | 84.178 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0522 | 0.0522 | 0.0522 | 0.0 | 0.06 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16624 | 0.16624 | 0.16624 | 0.0 | 0.20 Other | | 0.02022 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191.00 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559408.0 ave 559408 max 559408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559408 Ave neighs/atom = 139.85200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.539163698433, Press = 0.060893052939506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -15300.158 -15300.158 -15474.859 -15474.859 337.97191 337.97191 59589.514 59589.514 930.39621 930.39621 69000 -15303.974 -15303.974 -15476.4 -15476.4 333.57127 333.57127 59569.498 59569.498 1239.7215 1239.7215 Loop time of 84.191 on 1 procs for 1000 steps with 4000 atoms Performance: 1.026 ns/day, 23.386 hours/ns, 11.878 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.95 | 83.95 | 83.95 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051858 | 0.051858 | 0.051858 | 0.0 | 0.06 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.1662 | 0.1662 | 0.1662 | 0.0 | 0.20 Other | | 0.0234 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177.00 ave 8177 max 8177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559540.0 ave 559540 max 559540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559540 Ave neighs/atom = 139.88500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.528388943609, Press = -0.694553413300249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -15303.974 -15303.974 -15476.4 -15476.4 333.57127 333.57127 59569.498 59569.498 1239.7215 1239.7215 70000 -15300.058 -15300.058 -15476.157 -15476.157 340.67539 340.67539 59626.258 59626.258 -438.51513 -438.51513 Loop time of 84.1378 on 1 procs for 1000 steps with 4000 atoms Performance: 1.027 ns/day, 23.372 hours/ns, 11.885 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.9 | 83.9 | 83.9 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0519 | 0.0519 | 0.0519 | 0.0 | 0.06 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16592 | 0.16592 | 0.16592 | 0.0 | 0.20 Other | | 0.0202 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182.00 ave 8182 max 8182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559394.0 ave 559394 max 559394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559394 Ave neighs/atom = 139.84850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.562273835852, Press = -1.20597213198551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -15300.058 -15300.058 -15476.157 -15476.157 340.67539 340.67539 59626.258 59626.258 -438.51513 -438.51513 71000 -15301.135 -15301.135 -15475.271 -15475.271 336.87928 336.87928 59677.164 59677.164 -1831.8471 -1831.8471 Loop time of 84.2714 on 1 procs for 1000 steps with 4000 atoms Performance: 1.025 ns/day, 23.409 hours/ns, 11.866 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.034 | 84.034 | 84.034 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051693 | 0.051693 | 0.051693 | 0.0 | 0.06 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16517 | 0.16517 | 0.16517 | 0.0 | 0.20 Other | | 0.02007 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181.00 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559364.0 ave 559364 max 559364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559364 Ave neighs/atom = 139.84100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.561654100744, Press = -0.793980017914893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -15301.135 -15301.135 -15475.271 -15475.271 336.87928 336.87928 59677.164 59677.164 -1831.8471 -1831.8471 72000 -15304.551 -15304.551 -15478.471 -15478.471 336.45989 336.45989 59631.77 59631.77 -757.77933 -757.77933 Loop time of 84.4005 on 1 procs for 1000 steps with 4000 atoms Performance: 1.024 ns/day, 23.445 hours/ns, 11.848 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.162 | 84.162 | 84.162 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051603 | 0.051603 | 0.051603 | 0.0 | 0.06 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.1666 | 0.1666 | 0.1666 | 0.0 | 0.20 Other | | 0.02022 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175.00 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559424.0 ave 559424 max 559424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559424 Ave neighs/atom = 139.85600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.548624386843, Press = 0.0441252949265876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -15304.551 -15304.551 -15478.471 -15478.471 336.45989 336.45989 59631.77 59631.77 -757.77933 -757.77933 73000 -15302.195 -15302.195 -15474.23 -15474.23 332.81367 332.81367 59496.647 59496.647 3895.6694 3895.6694 Loop time of 85.1122 on 1 procs for 1000 steps with 4000 atoms Performance: 1.015 ns/day, 23.642 hours/ns, 11.749 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.873 | 84.873 | 84.873 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052199 | 0.052199 | 0.052199 | 0.0 | 0.06 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.16675 | 0.16675 | 0.16675 | 0.0 | 0.20 Other | | 0.02014 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179.00 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559470.0 ave 559470 max 559470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559470 Ave neighs/atom = 139.86750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.510060395964, Press = -0.141691005504218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -15302.195 -15302.195 -15474.23 -15474.23 332.81367 332.81367 59496.647 59496.647 3895.6694 3895.6694 74000 -15306.745 -15306.745 -15476.919 -15476.919 329.21343 329.21343 59606.402 59606.402 63.968985 63.968985 Loop time of 84.5974 on 1 procs for 1000 steps with 4000 atoms Performance: 1.021 ns/day, 23.499 hours/ns, 11.821 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.357 | 84.357 | 84.357 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052414 | 0.052414 | 0.052414 | 0.0 | 0.06 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16825 | 0.16825 | 0.16825 | 0.0 | 0.20 Other | | 0.02002 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181.00 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559590.0 ave 559590 max 559590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559590 Ave neighs/atom = 139.89750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.49619364782, Press = -0.629812389547097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -15306.745 -15306.745 -15476.919 -15476.919 329.21343 329.21343 59606.402 59606.402 63.968985 63.968985 75000 -15304.869 -15304.869 -15475.51 -15475.51 330.11684 330.11684 59587.698 59587.698 880.87815 880.87815 Loop time of 84.1885 on 1 procs for 1000 steps with 4000 atoms Performance: 1.026 ns/day, 23.386 hours/ns, 11.878 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.943 | 83.943 | 83.943 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051267 | 0.051267 | 0.051267 | 0.0 | 0.06 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.17477 | 0.17477 | 0.17477 | 0.0 | 0.21 Other | | 0.01988 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173.00 ave 8173 max 8173 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559444.0 ave 559444 max 559444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559444 Ave neighs/atom = 139.86100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.507671413258, Press = -0.472477822256797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -15304.869 -15304.869 -15475.51 -15475.51 330.11684 330.11684 59587.698 59587.698 880.87815 880.87815 76000 -15307.086 -15307.086 -15477.559 -15477.559 329.79276 329.79276 59600.219 59600.219 116.43945 116.43945 Loop time of 84.4904 on 1 procs for 1000 steps with 4000 atoms Performance: 1.023 ns/day, 23.470 hours/ns, 11.836 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.248 | 84.248 | 84.248 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051902 | 0.051902 | 0.051902 | 0.0 | 0.06 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.16614 | 0.16614 | 0.16614 | 0.0 | 0.20 Other | | 0.0241 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183.00 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559450.0 ave 559450 max 559450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559450 Ave neighs/atom = 139.86250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.50161743893, Press = -0.964095860372037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -15307.086 -15307.086 -15477.559 -15477.559 329.79276 329.79276 59600.219 59600.219 116.43945 116.43945 77000 -15302.505 -15302.505 -15476.72 -15476.72 337.03112 337.03112 59622.485 59622.485 -371.17083 -371.17083 Loop time of 84.1545 on 1 procs for 1000 steps with 4000 atoms Performance: 1.027 ns/day, 23.376 hours/ns, 11.883 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.916 | 83.916 | 83.916 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052497 | 0.052497 | 0.052497 | 0.0 | 0.06 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.16596 | 0.16596 | 0.16596 | 0.0 | 0.20 Other | | 0.02016 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190.00 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559452.0 ave 559452 max 559452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559452 Ave neighs/atom = 139.86300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.474774858308, Press = -0.623464381488064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -15302.505 -15302.505 -15476.72 -15476.72 337.03112 337.03112 59622.485 59622.485 -371.17083 -371.17083 78000 -15304.36 -15304.36 -15474.28 -15474.28 328.72115 328.72115 59618.542 59618.542 30.012311 30.012311 Loop time of 84.7765 on 1 procs for 1000 steps with 4000 atoms Performance: 1.019 ns/day, 23.549 hours/ns, 11.796 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.537 | 84.537 | 84.537 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052189 | 0.052189 | 0.052189 | 0.0 | 0.06 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16661 | 0.16661 | 0.16661 | 0.0 | 0.20 Other | | 0.02028 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184.00 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559482.0 ave 559482 max 559482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559482 Ave neighs/atom = 139.87050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.468838077413, Press = -0.8516632997942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -15304.36 -15304.36 -15474.28 -15474.28 328.72115 328.72115 59618.542 59618.542 30.012311 30.012311 79000 -15303.628 -15303.628 -15473.467 -15473.467 328.56411 328.56411 59658.442 59658.442 -1245.9167 -1245.9167 Loop time of 84.1812 on 1 procs for 1000 steps with 4000 atoms Performance: 1.026 ns/day, 23.384 hours/ns, 11.879 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.945 | 83.945 | 83.945 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051685 | 0.051685 | 0.051685 | 0.0 | 0.06 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16463 | 0.16463 | 0.16463 | 0.0 | 0.20 Other | | 0.01996 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187.00 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559428.0 ave 559428 max 559428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559428 Ave neighs/atom = 139.85700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.467151372438, Press = -0.624607689018967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -15303.628 -15303.628 -15473.467 -15473.467 328.56411 328.56411 59658.442 59658.442 -1245.9167 -1245.9167 80000 -15302.093 -15302.093 -15475.615 -15475.615 335.68919 335.68919 59577.267 59577.267 1241.8686 1241.8686 Loop time of 82.9754 on 1 procs for 1000 steps with 4000 atoms Performance: 1.041 ns/day, 23.049 hours/ns, 12.052 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.741 | 82.741 | 82.741 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051711 | 0.051711 | 0.051711 | 0.0 | 0.06 Output | 5.62e-05 | 5.62e-05 | 5.62e-05 | 0.0 | 0.00 Modify | 0.16309 | 0.16309 | 0.16309 | 0.0 | 0.20 Other | | 0.01991 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185.00 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559326.0 ave 559326 max 559326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559326 Ave neighs/atom = 139.83150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.470190288211, Press = -0.158562045852218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -15302.093 -15302.093 -15475.615 -15475.615 335.68919 335.68919 59577.267 59577.267 1241.8686 1241.8686 81000 -15304.348 -15304.348 -15475.31 -15475.31 330.73646 330.73646 59579.277 59579.277 1099.9523 1099.9523 Loop time of 83.8491 on 1 procs for 1000 steps with 4000 atoms Performance: 1.030 ns/day, 23.291 hours/ns, 11.926 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.611 | 83.611 | 83.611 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05151 | 0.05151 | 0.05151 | 0.0 | 0.06 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16525 | 0.16525 | 0.16525 | 0.0 | 0.20 Other | | 0.02111 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179.00 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559522.0 ave 559522 max 559522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559522 Ave neighs/atom = 139.88050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.476016027986, Press = -0.831626888022184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -15304.348 -15304.348 -15475.31 -15475.31 330.73646 330.73646 59579.277 59579.277 1099.9523 1099.9523 82000 -15303.044 -15303.044 -15474.942 -15474.942 332.54708 332.54708 59612.944 59612.944 65.242364 65.242364 Loop time of 84.5063 on 1 procs for 1000 steps with 4000 atoms Performance: 1.022 ns/day, 23.474 hours/ns, 11.833 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.27 | 84.27 | 84.27 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051869 | 0.051869 | 0.051869 | 0.0 | 0.06 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16495 | 0.16495 | 0.16495 | 0.0 | 0.20 Other | | 0.0199 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176.00 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559462.0 ave 559462 max 559462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559462 Ave neighs/atom = 139.86550 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.468164368703, Press = -0.801652009575281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -15303.044 -15303.044 -15474.942 -15474.942 332.54708 332.54708 59612.944 59612.944 65.242364 65.242364 83000 -15309.546 -15309.546 -15478.98 -15478.98 327.78225 327.78225 59645.126 59645.126 -1423.6043 -1423.6043 Loop time of 84.5519 on 1 procs for 1000 steps with 4000 atoms Performance: 1.022 ns/day, 23.487 hours/ns, 11.827 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.312 | 84.312 | 84.312 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052294 | 0.052294 | 0.052294 | 0.0 | 0.06 Output | 6.5e-05 | 6.5e-05 | 6.5e-05 | 0.0 | 0.00 Modify | 0.16699 | 0.16699 | 0.16699 | 0.0 | 0.20 Other | | 0.0203 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186.00 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559418.0 ave 559418 max 559418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559418 Ave neighs/atom = 139.85450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.447576871921, Press = -0.421311350680548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -15309.546 -15309.546 -15478.98 -15478.98 327.78225 327.78225 59645.126 59645.126 -1423.6043 -1423.6043 84000 -15302.017 -15302.017 -15478.437 -15478.437 341.2965 341.2965 59609.324 59609.324 18.783691 18.783691 Loop time of 84.6382 on 1 procs for 1000 steps with 4000 atoms Performance: 1.021 ns/day, 23.511 hours/ns, 11.815 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.399 | 84.399 | 84.399 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052193 | 0.052193 | 0.052193 | 0.0 | 0.06 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16668 | 0.16668 | 0.16668 | 0.0 | 0.20 Other | | 0.02018 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176.00 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559428.0 ave 559428 max 559428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559428 Ave neighs/atom = 139.85700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.432006699779, Press = -1.06285078968633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -15302.017 -15302.017 -15478.437 -15478.437 341.2965 341.2965 59609.324 59609.324 18.783691 18.783691 85000 -15307.734 -15307.734 -15475.949 -15475.949 325.42289 325.42289 59657.288 59657.288 -1401.5187 -1401.5187 Loop time of 84.0099 on 1 procs for 1000 steps with 4000 atoms Performance: 1.028 ns/day, 23.336 hours/ns, 11.903 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.772 | 83.772 | 83.772 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051713 | 0.051713 | 0.051713 | 0.0 | 0.06 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.16566 | 0.16566 | 0.16566 | 0.0 | 0.20 Other | | 0.02022 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170.00 ave 8170 max 8170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559446.0 ave 559446 max 559446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559446 Ave neighs/atom = 139.86150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.417355536602, Press = -0.909142328718096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -15307.734 -15307.734 -15475.949 -15475.949 325.42289 325.42289 59657.288 59657.288 -1401.5187 -1401.5187 86000 -15306.133 -15306.133 -15478.429 -15478.429 333.31738 333.31738 59615.057 59615.057 -176.53525 -176.53525 Loop time of 84.3725 on 1 procs for 1000 steps with 4000 atoms Performance: 1.024 ns/day, 23.437 hours/ns, 11.852 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.134 | 84.134 | 84.134 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05278 | 0.05278 | 0.05278 | 0.0 | 0.06 Output | 4.79e-05 | 4.79e-05 | 4.79e-05 | 0.0 | 0.00 Modify | 0.16604 | 0.16604 | 0.16604 | 0.0 | 0.20 Other | | 0.02005 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178.00 ave 8178 max 8178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559360.0 ave 559360 max 559360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559360 Ave neighs/atom = 139.84000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.420233319282, Press = -0.241912293600081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -15306.133 -15306.133 -15478.429 -15478.429 333.31738 333.31738 59615.057 59615.057 -176.53525 -176.53525 87000 -15301.186 -15301.186 -15475.656 -15475.656 337.5232 337.5232 59639.561 59639.561 -683.39872 -683.39872 Loop time of 84.5497 on 1 procs for 1000 steps with 4000 atoms Performance: 1.022 ns/day, 23.486 hours/ns, 11.827 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.308 | 84.308 | 84.308 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05172 | 0.05172 | 0.05172 | 0.0 | 0.06 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.16971 | 0.16971 | 0.16971 | 0.0 | 0.20 Other | | 0.02021 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192.00 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559454.0 ave 559454 max 559454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559454 Ave neighs/atom = 139.86350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.442893692573, Press = -0.999435299222002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -15301.186 -15301.186 -15475.656 -15475.656 337.5232 337.5232 59639.561 59639.561 -683.39872 -683.39872 88000 -15303.001 -15303.001 -15473.24 -15473.24 329.33923 329.33923 59735.825 59735.825 -3607.3424 -3607.3424 Loop time of 84.3329 on 1 procs for 1000 steps with 4000 atoms Performance: 1.025 ns/day, 23.426 hours/ns, 11.858 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.095 | 84.095 | 84.095 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052047 | 0.052047 | 0.052047 | 0.0 | 0.06 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16567 | 0.16567 | 0.16567 | 0.0 | 0.20 Other | | 0.01999 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181.00 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559370.0 ave 559370 max 559370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559370 Ave neighs/atom = 139.84250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.440311737876, Press = -0.578814096581012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -15303.001 -15303.001 -15473.24 -15473.24 329.33923 329.33923 59735.825 59735.825 -3607.3424 -3607.3424 89000 -15306.56 -15306.56 -15477.903 -15477.903 331.47385 331.47385 59573.988 59573.988 1040.3612 1040.3612 Loop time of 82.9146 on 1 procs for 1000 steps with 4000 atoms Performance: 1.042 ns/day, 23.032 hours/ns, 12.061 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.679 | 82.679 | 82.679 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051219 | 0.051219 | 0.051219 | 0.0 | 0.06 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.16454 | 0.16454 | 0.16454 | 0.0 | 0.20 Other | | 0.01978 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180.00 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559290.0 ave 559290 max 559290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559290 Ave neighs/atom = 139.82250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.440239272201, Press = -0.112061644137079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -15306.56 -15306.56 -15477.903 -15477.903 331.47385 331.47385 59573.988 59573.988 1040.3612 1040.3612 90000 -15300.547 -15300.547 -15472.757 -15472.757 333.15163 333.15163 59583.742 59583.742 1279.8163 1279.8163 Loop time of 94.6471 on 1 procs for 1000 steps with 4000 atoms Performance: 0.913 ns/day, 26.291 hours/ns, 10.566 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.409 | 94.409 | 94.409 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051759 | 0.051759 | 0.051759 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.1664 | 0.1664 | 0.1664 | 0.0 | 0.18 Other | | 0.01988 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8169.00 ave 8169 max 8169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559576.0 ave 559576 max 559576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559576 Ave neighs/atom = 139.89400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.431299159912, Press = -0.708522513300873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -15300.547 -15300.547 -15472.757 -15472.757 333.15163 333.15163 59583.742 59583.742 1279.8163 1279.8163 91000 -15308.004 -15308.004 -15478.51 -15478.51 329.85646 329.85646 59611.386 59611.386 -244.61159 -244.61159 Loop time of 108.367 on 1 procs for 1000 steps with 4000 atoms Performance: 0.797 ns/day, 30.102 hours/ns, 9.228 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.04 | 108.04 | 108.04 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0729 | 0.0729 | 0.0729 | 0.0 | 0.07 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.23186 | 0.23186 | 0.23186 | 0.0 | 0.21 Other | | 0.02028 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185.00 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559456.0 ave 559456 max 559456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559456 Ave neighs/atom = 139.86400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.411123570591, Press = -0.961143277551788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -15308.004 -15308.004 -15478.51 -15478.51 329.85646 329.85646 59611.386 59611.386 -244.61159 -244.61159 92000 -15299.017 -15299.017 -15475.095 -15475.095 340.63321 340.63321 59655.511 59655.511 -1241.2335 -1241.2335 Loop time of 107.196 on 1 procs for 1000 steps with 4000 atoms Performance: 0.806 ns/day, 29.777 hours/ns, 9.329 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.89 | 106.89 | 106.89 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075035 | 0.075035 | 0.075035 | 0.0 | 0.07 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.21361 | 0.21361 | 0.21361 | 0.0 | 0.20 Other | | 0.0204 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187.00 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559474.0 ave 559474 max 559474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559474 Ave neighs/atom = 139.86850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.405282825471, Press = -0.59008444566473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -15299.017 -15299.017 -15475.095 -15475.095 340.63321 340.63321 59655.511 59655.511 -1241.2335 -1241.2335 93000 -15306.656 -15306.656 -15476.624 -15476.624 328.81567 328.81567 59587.611 59587.611 676.79028 676.79028 Loop time of 106.66 on 1 procs for 1000 steps with 4000 atoms Performance: 0.810 ns/day, 29.628 hours/ns, 9.376 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.4 | 106.4 | 106.4 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052502 | 0.052502 | 0.052502 | 0.0 | 0.05 Output | 4.04e-05 | 4.04e-05 | 4.04e-05 | 0.0 | 0.00 Modify | 0.18476 | 0.18476 | 0.18476 | 0.0 | 0.17 Other | | 0.02041 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186.00 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559416.0 ave 559416 max 559416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559416 Ave neighs/atom = 139.85400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.406385641625, Press = -0.333854221534932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -15306.656 -15306.656 -15476.624 -15476.624 328.81567 328.81567 59587.611 59587.611 676.79028 676.79028 94000 -15302.444 -15302.444 -15473.627 -15473.627 331.16532 331.16532 59601.352 59601.352 562.10865 562.10865 Loop time of 106.896 on 1 procs for 1000 steps with 4000 atoms Performance: 0.808 ns/day, 29.693 hours/ns, 9.355 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.6 | 106.6 | 106.6 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072648 | 0.072648 | 0.072648 | 0.0 | 0.07 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.20723 | 0.20723 | 0.20723 | 0.0 | 0.19 Other | | 0.02027 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180.00 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559436.0 ave 559436 max 559436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559436 Ave neighs/atom = 139.85900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.395409020084, Press = -0.685971927810346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -15302.444 -15302.444 -15473.627 -15473.627 331.16532 331.16532 59601.352 59601.352 562.10865 562.10865 95000 -15305.995 -15305.995 -15477.083 -15477.083 330.98281 330.98281 59657.226 59657.226 -1437.3851 -1437.3851 Loop time of 106.208 on 1 procs for 1000 steps with 4000 atoms Performance: 0.814 ns/day, 29.502 hours/ns, 9.416 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.87 | 105.87 | 105.87 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072335 | 0.072335 | 0.072335 | 0.0 | 0.07 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.24781 | 0.24781 | 0.24781 | 0.0 | 0.23 Other | | 0.02042 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180.00 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559428.0 ave 559428 max 559428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559428 Ave neighs/atom = 139.85700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.361322669872, Press = -0.368904266094028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -15305.995 -15305.995 -15477.083 -15477.083 330.98281 330.98281 59657.226 59657.226 -1437.3851 -1437.3851 96000 -15303.664 -15303.664 -15478.758 -15478.758 338.73226 338.73226 59621.685 59621.685 -588.8895 -588.8895 Loop time of 108.051 on 1 procs for 1000 steps with 4000 atoms Performance: 0.800 ns/day, 30.014 hours/ns, 9.255 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.81 | 107.81 | 107.81 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052931 | 0.052931 | 0.052931 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.17136 | 0.17136 | 0.17136 | 0.0 | 0.16 Other | | 0.02043 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180.00 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559376.0 ave 559376 max 559376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559376 Ave neighs/atom = 139.84400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.356169915332, Press = -0.0700498302259236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -15303.664 -15303.664 -15478.758 -15478.758 338.73226 338.73226 59621.685 59621.685 -588.8895 -588.8895 97000 -15298.622 -15298.622 -15475.781 -15475.781 342.72615 342.72615 59570.362 59570.362 1609.9526 1609.9526 Loop time of 110.324 on 1 procs for 1000 steps with 4000 atoms Performance: 0.783 ns/day, 30.646 hours/ns, 9.064 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110 | 110 | 110 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055018 | 0.055018 | 0.055018 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.24437 | 0.24437 | 0.24437 | 0.0 | 0.22 Other | | 0.02029 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174.00 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559450.0 ave 559450 max 559450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559450 Ave neighs/atom = 139.86250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.358021630944, Press = -1.04545717653246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -15298.622 -15298.622 -15475.781 -15475.781 342.72615 342.72615 59570.362 59570.362 1609.9526 1609.9526 98000 -15304.129 -15304.129 -15476.43 -15476.43 333.32882 333.32882 59689.817 59689.817 -2439.2612 -2439.2612 Loop time of 107.487 on 1 procs for 1000 steps with 4000 atoms Performance: 0.804 ns/day, 29.858 hours/ns, 9.303 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.21 | 107.21 | 107.21 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05242 | 0.05242 | 0.05242 | 0.0 | 0.05 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.20134 | 0.20134 | 0.20134 | 0.0 | 0.19 Other | | 0.02043 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166.00 ave 8166 max 8166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559500.0 ave 559500 max 559500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559500 Ave neighs/atom = 139.87500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.350720152982, Press = -0.807078506448701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -15304.129 -15304.129 -15476.43 -15476.43 333.32882 333.32882 59689.817 59689.817 -2439.2612 -2439.2612 99000 -15305.197 -15305.197 -15475.622 -15475.622 329.69747 329.69747 59615.867 59615.867 21.546655 21.546655 Loop time of 107.92 on 1 procs for 1000 steps with 4000 atoms Performance: 0.801 ns/day, 29.978 hours/ns, 9.266 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.6 | 107.6 | 107.6 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052483 | 0.052483 | 0.052483 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.24979 | 0.24979 | 0.24979 | 0.0 | 0.23 Other | | 0.02036 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185.00 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559394.0 ave 559394 max 559394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559394 Ave neighs/atom = 139.84850 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.350008210123, Press = -0.0959978535947899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -15305.197 -15305.197 -15475.622 -15475.622 329.69747 329.69747 59615.867 59615.867 21.546655 21.546655 100000 -15303.649 -15303.649 -15476.619 -15476.619 334.62086 334.62086 59583.103 59583.103 981.26569 981.26569 Loop time of 102.187 on 1 procs for 1000 steps with 4000 atoms Performance: 0.846 ns/day, 28.385 hours/ns, 9.786 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.9 | 101.9 | 101.9 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076937 | 0.076937 | 0.076937 | 0.0 | 0.08 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.19 | 0.19 | 0.19 | 0.0 | 0.19 Other | | 0.02053 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180.00 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559368.0 ave 559368 max 559368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559368 Ave neighs/atom = 139.84200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.339163077511, Press = -0.645297004580593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -15303.649 -15303.649 -15476.619 -15476.619 334.62086 334.62086 59583.103 59583.103 981.26569 981.26569 101000 -15301.563 -15301.563 -15474.488 -15474.488 334.53456 334.53456 59628.747 59628.747 -210.38534 -210.38534 Loop time of 98.1255 on 1 procs for 1000 steps with 4000 atoms Performance: 0.881 ns/day, 27.257 hours/ns, 10.191 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.844 | 97.844 | 97.844 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052364 | 0.052364 | 0.052364 | 0.0 | 0.05 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.20825 | 0.20825 | 0.20825 | 0.0 | 0.21 Other | | 0.02045 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174.00 ave 8174 max 8174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559446.0 ave 559446 max 559446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559446 Ave neighs/atom = 139.86150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.358271607011, Press = -0.585286845922131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -15301.563 -15301.563 -15474.488 -15474.488 334.53456 334.53456 59628.747 59628.747 -210.38534 -210.38534 102000 -15300.981 -15300.981 -15473.671 -15473.671 334.08136 334.08136 59662.979 59662.979 -1294.1468 -1294.1468 Loop time of 98.4361 on 1 procs for 1000 steps with 4000 atoms Performance: 0.878 ns/day, 27.343 hours/ns, 10.159 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.135 | 98.135 | 98.135 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072607 | 0.072607 | 0.072607 | 0.0 | 0.07 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.20841 | 0.20841 | 0.20841 | 0.0 | 0.21 Other | | 0.02039 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175.00 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559362.0 ave 559362 max 559362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559362 Ave neighs/atom = 139.84050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.358016842503, Press = -0.543540130512755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -15300.981 -15300.981 -15473.671 -15473.671 334.08136 334.08136 59662.979 59662.979 -1294.1468 -1294.1468 103000 -15304.629 -15304.629 -15478.855 -15478.855 337.05166 337.05166 59600.463 59600.463 -63.580163 -63.580163 Loop time of 102.44 on 1 procs for 1000 steps with 4000 atoms Performance: 0.843 ns/day, 28.456 hours/ns, 9.762 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.18 | 102.18 | 102.18 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052626 | 0.052626 | 0.052626 | 0.0 | 0.05 Output | 3.85e-05 | 3.85e-05 | 3.85e-05 | 0.0 | 0.00 Modify | 0.18814 | 0.18814 | 0.18814 | 0.0 | 0.18 Other | | 0.02058 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187.00 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559372.0 ave 559372 max 559372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559372 Ave neighs/atom = 139.84300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.366827534091, Press = 0.138084706350259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -15304.629 -15304.629 -15478.855 -15478.855 337.05166 337.05166 59600.463 59600.463 -63.580163 -63.580163 104000 -15295.37 -15295.37 -15471.561 -15471.561 340.8523 340.8523 59554.316 59554.316 2344.04 2344.04 Loop time of 100.11 on 1 procs for 1000 steps with 4000 atoms Performance: 0.863 ns/day, 27.808 hours/ns, 9.989 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.829 | 99.829 | 99.829 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072456 | 0.072456 | 0.072456 | 0.0 | 0.07 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.18843 | 0.18843 | 0.18843 | 0.0 | 0.19 Other | | 0.02031 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180.00 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559596.0 ave 559596 max 559596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559596 Ave neighs/atom = 139.89900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.381232044227, Press = -0.691166977528399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -15295.37 -15295.37 -15471.561 -15471.561 340.8523 340.8523 59554.316 59554.316 2344.04 2344.04 105000 -15303.056 -15303.056 -15474.911 -15474.911 332.46523 332.46523 59644.986 59644.986 -937.43664 -937.43664 Loop time of 99.5694 on 1 procs for 1000 steps with 4000 atoms Performance: 0.868 ns/day, 27.658 hours/ns, 10.043 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.288 | 99.288 | 99.288 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052265 | 0.052265 | 0.052265 | 0.0 | 0.05 Output | 5.13e-05 | 5.13e-05 | 5.13e-05 | 0.0 | 0.00 Modify | 0.20903 | 0.20903 | 0.20903 | 0.0 | 0.21 Other | | 0.02025 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8165.00 ave 8165 max 8165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559490.0 ave 559490 max 559490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559490 Ave neighs/atom = 139.87250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.377128933951, Press = -0.809445327481899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -15303.056 -15303.056 -15474.911 -15474.911 332.46523 332.46523 59644.986 59644.986 -937.43664 -937.43664 106000 -15305.032 -15305.032 -15477.354 -15477.354 333.36865 333.36865 59614.962 59614.962 -173.67609 -173.67609 Loop time of 97.64 on 1 procs for 1000 steps with 4000 atoms Performance: 0.885 ns/day, 27.122 hours/ns, 10.242 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.359 | 97.359 | 97.359 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052509 | 0.052509 | 0.052509 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.20811 | 0.20811 | 0.20811 | 0.0 | 0.21 Other | | 0.02021 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166.00 ave 8166 max 8166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559480.0 ave 559480 max 559480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559480 Ave neighs/atom = 139.87000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.367966690338, Press = -0.316960968467761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -15305.032 -15305.032 -15477.354 -15477.354 333.36865 333.36865 59614.962 59614.962 -173.67609 -173.67609 107000 -15298.975 -15298.975 -15475.775 -15475.775 342.03135 342.03135 59597.265 59597.265 618.32912 618.32912 Loop time of 98.4729 on 1 procs for 1000 steps with 4000 atoms Performance: 0.877 ns/day, 27.354 hours/ns, 10.155 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.19 | 98.19 | 98.19 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072498 | 0.072498 | 0.072498 | 0.0 | 0.07 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.19038 | 0.19038 | 0.19038 | 0.0 | 0.19 Other | | 0.02042 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175.00 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559482.0 ave 559482 max 559482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559482 Ave neighs/atom = 139.87050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.357452248238, Press = -0.354373754629257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -15298.975 -15298.975 -15475.775 -15475.775 342.03135 342.03135 59597.265 59597.265 618.32912 618.32912 108000 -15307.263 -15307.263 -15476.179 -15476.179 326.7792 326.7792 59586.232 59586.232 801.0012 801.0012 Loop time of 91.5158 on 1 procs for 1000 steps with 4000 atoms Performance: 0.944 ns/day, 25.421 hours/ns, 10.927 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.276 | 91.276 | 91.276 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052123 | 0.052123 | 0.052123 | 0.0 | 0.06 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.16761 | 0.16761 | 0.16761 | 0.0 | 0.18 Other | | 0.02045 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177.00 ave 8177 max 8177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559508.0 ave 559508 max 559508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559508 Ave neighs/atom = 139.87700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.366915041751, Press = -0.146911760876607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -15307.263 -15307.263 -15476.179 -15476.179 326.7792 326.7792 59586.232 59586.232 801.0012 801.0012 109000 -15306.258 -15306.258 -15475.761 -15475.761 327.91629 327.91629 59539.206 59539.206 2376.9048 2376.9048 Loop time of 93.162 on 1 procs for 1000 steps with 4000 atoms Performance: 0.927 ns/day, 25.878 hours/ns, 10.734 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.875 | 92.875 | 92.875 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072427 | 0.072427 | 0.072427 | 0.0 | 0.08 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.19401 | 0.19401 | 0.19401 | 0.0 | 0.21 Other | | 0.02044 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176.00 ave 8176 max 8176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559576.0 ave 559576 max 559576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559576 Ave neighs/atom = 139.89400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.36800654314, Press = -0.656374072465225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -15306.258 -15306.258 -15475.761 -15475.761 327.91629 327.91629 59539.206 59539.206 2376.9048 2376.9048 110000 -15303.438 -15303.438 -15475.148 -15475.148 332.18541 332.18541 59624.84 59624.84 -306.81318 -306.81318 Loop time of 91.867 on 1 procs for 1000 steps with 4000 atoms Performance: 0.940 ns/day, 25.519 hours/ns, 10.885 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.626 | 91.626 | 91.626 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052335 | 0.052335 | 0.052335 | 0.0 | 0.06 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16817 | 0.16817 | 0.16817 | 0.0 | 0.18 Other | | 0.02037 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191.00 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559538.0 ave 559538 max 559538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559538 Ave neighs/atom = 139.88450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.361447871038, Press = -0.781777563687312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -15303.438 -15303.438 -15475.148 -15475.148 332.18541 332.18541 59624.84 59624.84 -306.81318 -306.81318 111000 -15305.98 -15305.98 -15477.685 -15477.685 332.1741 332.1741 59671.509 59671.509 -2018.0104 -2018.0104 Loop time of 91.4068 on 1 procs for 1000 steps with 4000 atoms Performance: 0.945 ns/day, 25.391 hours/ns, 10.940 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.166 | 91.166 | 91.166 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052324 | 0.052324 | 0.052324 | 0.0 | 0.06 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.16807 | 0.16807 | 0.16807 | 0.0 | 0.18 Other | | 0.02064 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179.00 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559362.0 ave 559362 max 559362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559362 Ave neighs/atom = 139.84050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.33424991581, Press = -0.342881603222688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -15305.98 -15305.98 -15477.685 -15477.685 332.1741 332.1741 59671.509 59671.509 -2018.0104 -2018.0104 112000 -15301.282 -15301.282 -15473.957 -15473.957 334.05123 334.05123 59607.084 59607.084 445.62954 445.62954 Loop time of 92.6088 on 1 procs for 1000 steps with 4000 atoms Performance: 0.933 ns/day, 25.725 hours/ns, 10.798 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.337 | 92.337 | 92.337 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064682 | 0.064682 | 0.064682 | 0.0 | 0.07 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.16714 | 0.16714 | 0.16714 | 0.0 | 0.18 Other | | 0.04039 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182.00 ave 8182 max 8182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559376.0 ave 559376 max 559376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559376 Ave neighs/atom = 139.84400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 59615.0444296218 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0