# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8664998710155487*${_u_distance} variable latticeconst_converted equal 2.8664998710155487*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86649987101555 Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.665 28.665 28.665) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000294209 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_MagneticCubic_DudarevDerlet_2005_Fe__MO_135034229282_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23553.5178000982 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23553.5178000982/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23553.5178000982/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23553.5178000982/(1*1*${_u_distance}) variable V0_metal equal 23553.5178000982/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23553.5178000982*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23553.5178000982 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8545.9171 -8545.9171 -8632.0001 -8632.0001 333.15 333.15 23553.518 23553.518 3903.7193 3903.7193 1000 -8449.0324 -8449.0324 -8536.4326 -8536.4326 338.24791 338.24791 23420.533 23420.533 1385.7558 1385.7558 Loop time of 7.46437 on 1 procs for 1000 steps with 2000 atoms Performance: 11.575 ns/day, 2.073 hours/ns, 133.970 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3023 | 7.3023 | 7.3023 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026978 | 0.026978 | 0.026978 | 0.0 | 0.36 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.12297 | 0.12297 | 0.12297 | 0.0 | 1.65 Other | | 0.0121 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8449.0324 -8449.0324 -8536.4326 -8536.4326 338.24791 338.24791 23420.533 23420.533 1385.7558 1385.7558 2000 -8454.4063 -8454.4063 -8540.8625 -8540.8625 334.59429 334.59429 23456.269 23456.269 397.35194 397.35194 Loop time of 7.86349 on 1 procs for 1000 steps with 2000 atoms Performance: 10.987 ns/day, 2.184 hours/ns, 127.170 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5358 | 7.5358 | 7.5358 | 0.0 | 95.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027885 | 0.027885 | 0.027885 | 0.0 | 0.35 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.26773 | 0.26773 | 0.26773 | 0.0 | 3.40 Other | | 0.032 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131546 ave 131546 max 131546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131546 Ave neighs/atom = 65.773 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8454.4063 -8454.4063 -8540.8625 -8540.8625 334.59429 334.59429 23456.269 23456.269 397.35194 397.35194 3000 -8451.0182 -8451.0182 -8538.7733 -8538.7733 339.62119 339.62119 23466.336 23466.336 -524.50276 -524.50276 Loop time of 6.12958 on 1 procs for 1000 steps with 2000 atoms Performance: 14.096 ns/day, 1.703 hours/ns, 163.143 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9668 | 5.9668 | 5.9668 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027028 | 0.027028 | 0.027028 | 0.0 | 0.44 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12358 | 0.12358 | 0.12358 | 0.0 | 2.02 Other | | 0.01214 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130978 ave 130978 max 130978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130978 Ave neighs/atom = 65.489 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8451.0182 -8451.0182 -8538.7733 -8538.7733 339.62119 339.62119 23466.336 23466.336 -524.50276 -524.50276 4000 -8453.5254 -8453.5254 -8540.4626 -8540.4626 336.45595 336.45595 23463.895 23463.895 -559.72254 -559.72254 Loop time of 6.78709 on 1 procs for 1000 steps with 2000 atoms Performance: 12.730 ns/day, 1.885 hours/ns, 147.339 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6121 | 6.6121 | 6.6121 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02713 | 0.02713 | 0.02713 | 0.0 | 0.40 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.11604 | 0.11604 | 0.11604 | 0.0 | 1.71 Other | | 0.03178 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131052 ave 131052 max 131052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131052 Ave neighs/atom = 65.526 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8453.5254 -8453.5254 -8540.4626 -8540.4626 336.45595 336.45595 23463.895 23463.895 -559.72254 -559.72254 5000 -8451.7324 -8451.7324 -8538.9602 -8538.9602 337.58077 337.58077 23488.498 23488.498 -2310.1129 -2310.1129 Loop time of 7.41112 on 1 procs for 1000 steps with 2000 atoms Performance: 11.658 ns/day, 2.059 hours/ns, 134.932 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1276 | 7.1276 | 7.1276 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067603 | 0.067603 | 0.067603 | 0.0 | 0.91 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16367 | 0.16367 | 0.16367 | 0.0 | 2.21 Other | | 0.05224 | | | 0.70 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130922 ave 130922 max 130922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130922 Ave neighs/atom = 65.461 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 337.198842250917, Press = 81.8732605232396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8451.7324 -8451.7324 -8538.9602 -8538.9602 337.58077 337.58077 23488.498 23488.498 -2310.1129 -2310.1129 6000 -8451.4663 -8451.4663 -8536.3775 -8536.3775 328.61498 328.61498 23405.294 23405.294 3732.308 3732.308 Loop time of 7.02646 on 1 procs for 1000 steps with 2000 atoms Performance: 12.296 ns/day, 1.952 hours/ns, 142.319 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7588 | 6.7588 | 6.7588 | 0.0 | 96.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047233 | 0.047233 | 0.047233 | 0.0 | 0.67 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16806 | 0.16806 | 0.16806 | 0.0 | 2.39 Other | | 0.05233 | | | 0.74 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130892 ave 130892 max 130892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130892 Ave neighs/atom = 65.446 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.373412676728, Press = 10.0983570369569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8451.4663 -8451.4663 -8536.3775 -8536.3775 328.61498 328.61498 23405.294 23405.294 3732.308 3732.308 7000 -8453.7275 -8453.7275 -8540.2831 -8540.2831 334.97918 334.97918 23482.182 23482.182 -1694.3419 -1694.3419 Loop time of 7.89366 on 1 procs for 1000 steps with 2000 atoms Performance: 10.945 ns/day, 2.193 hours/ns, 126.684 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7275 | 7.7275 | 7.7275 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02751 | 0.02751 | 0.02751 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10667 | 0.10667 | 0.10667 | 0.0 | 1.35 Other | | 0.03194 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131392 ave 131392 max 131392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131392 Ave neighs/atom = 65.696 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.745515743531, Press = 33.5713689084134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8453.7275 -8453.7275 -8540.2831 -8540.2831 334.97918 334.97918 23482.182 23482.182 -1694.3419 -1694.3419 8000 -8452.4997 -8452.4997 -8541.7208 -8541.7208 345.29484 345.29484 23455.411 23455.411 653.23814 653.23814 Loop time of 7.8052 on 1 procs for 1000 steps with 2000 atoms Performance: 11.070 ns/day, 2.168 hours/ns, 128.120 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5612 | 7.5612 | 7.5612 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046761 | 0.046761 | 0.046761 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16544 | 0.16544 | 0.16544 | 0.0 | 2.12 Other | | 0.03174 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130734 ave 130734 max 130734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130734 Ave neighs/atom = 65.367 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.128387786202, Press = -13.0784202081962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8452.4997 -8452.4997 -8541.7208 -8541.7208 345.29484 345.29484 23455.411 23455.411 653.23814 653.23814 9000 -8451.0549 -8451.0549 -8537.3695 -8537.3695 334.04659 334.04659 23482.104 23482.104 -1918.6583 -1918.6583 Loop time of 5.71137 on 1 procs for 1000 steps with 2000 atoms Performance: 15.128 ns/day, 1.586 hours/ns, 175.089 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4846 | 5.4846 | 5.4846 | 0.0 | 96.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066835 | 0.066835 | 0.066835 | 0.0 | 1.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14786 | 0.14786 | 0.14786 | 0.0 | 2.59 Other | | 0.01204 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130838 ave 130838 max 130838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130838 Ave neighs/atom = 65.419 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.691297849626, Press = -3.66402074580946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8451.0549 -8451.0549 -8537.3695 -8537.3695 334.04659 334.04659 23482.104 23482.104 -1918.6583 -1918.6583 10000 -8454.4937 -8454.4937 -8539.5341 -8539.5341 329.11509 329.11509 23433.881 23433.881 1311.235 1311.235 Loop time of 7.8642 on 1 procs for 1000 steps with 2000 atoms Performance: 10.986 ns/day, 2.185 hours/ns, 127.158 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6603 | 7.6603 | 7.6603 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046697 | 0.046697 | 0.046697 | 0.0 | 0.59 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12515 | 0.12515 | 0.12515 | 0.0 | 1.59 Other | | 0.03207 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130888 ave 130888 max 130888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130888 Ave neighs/atom = 65.444 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.989409681876, Press = -1.43866827129182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8454.4937 -8454.4937 -8539.5341 -8539.5341 329.11509 329.11509 23433.881 23433.881 1311.235 1311.235 11000 -8450.3197 -8450.3197 -8538.6171 -8538.6171 341.71975 341.71975 23431.665 23431.665 2016.8276 2016.8276 Loop time of 7.21517 on 1 procs for 1000 steps with 2000 atoms Performance: 11.975 ns/day, 2.004 hours/ns, 138.597 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9098 | 6.9098 | 6.9098 | 0.0 | 95.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047394 | 0.047394 | 0.047394 | 0.0 | 0.66 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20539 | 0.20539 | 0.20539 | 0.0 | 2.85 Other | | 0.05253 | | | 0.73 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131204 ave 131204 max 131204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131204 Ave neighs/atom = 65.602 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.468632473568, Press = 4.55282619747703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8450.3197 -8450.3197 -8538.6171 -8538.6171 341.71975 341.71975 23431.665 23431.665 2016.8276 2016.8276 12000 -8451.718 -8451.718 -8539.3924 -8539.3924 339.30901 339.30901 23490.096 23490.096 -2298.7136 -2298.7136 Loop time of 6.28201 on 1 procs for 1000 steps with 2000 atoms Performance: 13.754 ns/day, 1.745 hours/ns, 159.185 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0168 | 6.0168 | 6.0168 | 0.0 | 95.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067295 | 0.067295 | 0.067295 | 0.0 | 1.07 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16577 | 0.16577 | 0.16577 | 0.0 | 2.64 Other | | 0.03207 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131150 ave 131150 max 131150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131150 Ave neighs/atom = 65.575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.327187868409, Press = -4.59576945178986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8451.718 -8451.718 -8539.3924 -8539.3924 339.30901 339.30901 23490.096 23490.096 -2298.7136 -2298.7136 13000 -8452.1089 -8452.1089 -8539.3228 -8539.3228 337.52675 337.52675 23408.784 23408.784 3116.6165 3116.6165 Loop time of 7.85896 on 1 procs for 1000 steps with 2000 atoms Performance: 10.994 ns/day, 2.183 hours/ns, 127.243 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6455 | 7.6455 | 7.6455 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046947 | 0.046947 | 0.046947 | 0.0 | 0.60 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15452 | 0.15452 | 0.15452 | 0.0 | 1.97 Other | | 0.01196 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130800 ave 130800 max 130800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130800 Ave neighs/atom = 65.4 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.291810418189, Press = 5.10537726432068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8452.1089 -8452.1089 -8539.3228 -8539.3228 337.52675 337.52675 23408.784 23408.784 3116.6165 3116.6165 14000 -8456.9058 -8456.9058 -8539.9251 -8539.9251 321.29331 321.29331 23512.626 23512.626 -4024.8147 -4024.8147 Loop time of 7.14183 on 1 procs for 1000 steps with 2000 atoms Performance: 12.098 ns/day, 1.984 hours/ns, 140.020 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8844 | 6.8844 | 6.8844 | 0.0 | 96.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047402 | 0.047402 | 0.047402 | 0.0 | 0.66 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19749 | 0.19749 | 0.19749 | 0.0 | 2.77 Other | | 0.01248 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131360 ave 131360 max 131360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131360 Ave neighs/atom = 65.68 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.111281787282, Press = -5.35243209936044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8456.9058 -8456.9058 -8539.9251 -8539.9251 321.29331 321.29331 23512.626 23512.626 -4024.8147 -4024.8147 15000 -8450.8111 -8450.8111 -8535.7267 -8535.7267 328.63249 328.63249 23415.921 23415.921 2568.7568 2568.7568 Loop time of 6.82797 on 1 procs for 1000 steps with 2000 atoms Performance: 12.654 ns/day, 1.897 hours/ns, 146.457 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5717 | 6.5717 | 6.5717 | 0.0 | 96.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047258 | 0.047258 | 0.047258 | 0.0 | 0.69 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.19642 | 0.19642 | 0.19642 | 0.0 | 2.88 Other | | 0.01249 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130740 ave 130740 max 130740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130740 Ave neighs/atom = 65.37 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.194102250407, Press = 8.8162964542758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8450.8111 -8450.8111 -8535.7267 -8535.7267 328.63249 328.63249 23415.921 23415.921 2568.7568 2568.7568 16000 -8451.9368 -8451.9368 -8539.5061 -8539.5061 338.9023 338.9023 23458.918 23458.918 -188.75732 -188.75732 Loop time of 7.99343 on 1 procs for 1000 steps with 2000 atoms Performance: 10.809 ns/day, 2.220 hours/ns, 125.103 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8254 | 7.8254 | 7.8254 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047286 | 0.047286 | 0.047286 | 0.0 | 0.59 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10815 | 0.10815 | 0.10815 | 0.0 | 1.35 Other | | 0.01254 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131460 ave 131460 max 131460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131460 Ave neighs/atom = 65.73 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.108581254101, Press = 1.97658167190644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8451.9368 -8451.9368 -8539.5061 -8539.5061 338.9023 338.9023 23458.918 23458.918 -188.75732 -188.75732 17000 -8452.6779 -8452.6779 -8539.475 -8539.475 335.91388 335.91388 23447.243 23447.243 452.95152 452.95152 Loop time of 6.9133 on 1 procs for 1000 steps with 2000 atoms Performance: 12.498 ns/day, 1.920 hours/ns, 144.649 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6287 | 6.6287 | 6.6287 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047294 | 0.047294 | 0.047294 | 0.0 | 0.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2051 | 0.2051 | 0.2051 | 0.0 | 2.97 Other | | 0.03213 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130846 ave 130846 max 130846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130846 Ave neighs/atom = 65.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.978847356666, Press = -2.54698478154266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8452.6779 -8452.6779 -8539.475 -8539.475 335.91388 335.91388 23447.243 23447.243 452.95152 452.95152 18000 -8451.2513 -8451.2513 -8538.6568 -8538.6568 338.26841 338.26841 23470.204 23470.204 -1230.6451 -1230.6451 Loop time of 6.2896 on 1 procs for 1000 steps with 2000 atoms Performance: 13.737 ns/day, 1.747 hours/ns, 158.993 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1032 | 6.1032 | 6.1032 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027472 | 0.027472 | 0.027472 | 0.0 | 0.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14693 | 0.14693 | 0.14693 | 0.0 | 2.34 Other | | 0.01193 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131152 ave 131152 max 131152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131152 Ave neighs/atom = 65.576 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.015125869422, Press = 2.27537827162761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8451.2513 -8451.2513 -8538.6568 -8538.6568 338.26841 338.26841 23470.204 23470.204 -1230.6451 -1230.6451 19000 -8451.9497 -8451.9497 -8539.3494 -8539.3494 338.24618 338.24618 23405.545 23405.545 3694.5757 3694.5757 Loop time of 5.63446 on 1 procs for 1000 steps with 2000 atoms Performance: 15.334 ns/day, 1.565 hours/ns, 177.479 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4885 | 5.4885 | 5.4885 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026679 | 0.026679 | 0.026679 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10721 | 0.10721 | 0.10721 | 0.0 | 1.90 Other | | 0.01201 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130974 ave 130974 max 130974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130974 Ave neighs/atom = 65.487 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.310737085427, Press = 0.11823783966218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8451.9497 -8451.9497 -8539.3494 -8539.3494 338.24618 338.24618 23405.545 23405.545 3694.5757 3694.5757 20000 -8450.2148 -8450.2148 -8537.1674 -8537.1674 336.51538 336.51538 23496.097 23496.097 -2899.505 -2899.505 Loop time of 5.00682 on 1 procs for 1000 steps with 2000 atoms Performance: 17.256 ns/day, 1.391 hours/ns, 199.727 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8681 | 4.8681 | 4.8681 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026996 | 0.026996 | 0.026996 | 0.0 | 0.54 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.099294 | 0.099294 | 0.099294 | 0.0 | 1.98 Other | | 0.01246 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131290 ave 131290 max 131290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131290 Ave neighs/atom = 65.645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.417982151851, Press = 4.67145773663615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8450.2148 -8450.2148 -8537.1674 -8537.1674 336.51538 336.51538 23496.097 23496.097 -2899.505 -2899.505 21000 -8454.5294 -8454.5294 -8539.2151 -8539.2151 327.7426 327.7426 23414.41 23414.41 2723.1413 2723.1413 Loop time of 7.93609 on 1 procs for 1000 steps with 2000 atoms Performance: 10.887 ns/day, 2.204 hours/ns, 126.007 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6494 | 7.6494 | 7.6494 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067274 | 0.067274 | 0.067274 | 0.0 | 0.85 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.167 | 0.167 | 0.167 | 0.0 | 2.10 Other | | 0.05241 | | | 0.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131018 ave 131018 max 131018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131018 Ave neighs/atom = 65.509 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.530444166341, Press = -0.928019971847441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8454.5294 -8454.5294 -8539.2151 -8539.2151 327.7426 327.7426 23414.41 23414.41 2723.1413 2723.1413 22000 -8453.9064 -8453.9064 -8538.8657 -8538.8657 328.80138 328.80138 23470.613 23470.613 -1199.9709 -1199.9709 Loop time of 6.30718 on 1 procs for 1000 steps with 2000 atoms Performance: 13.699 ns/day, 1.752 hours/ns, 158.549 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1582 | 6.1582 | 6.1582 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048675 | 0.048675 | 0.048675 | 0.0 | 0.77 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.088043 | 0.088043 | 0.088043 | 0.0 | 1.40 Other | | 0.01223 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131292 ave 131292 max 131292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131292 Ave neighs/atom = 65.646 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.587460428001, Press = 2.52003120636031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8453.9064 -8453.9064 -8538.8657 -8538.8657 328.80138 328.80138 23470.613 23470.613 -1199.9709 -1199.9709 23000 -8448.0092 -8448.0092 -8537.9318 -8537.9318 348.00989 348.00989 23443.053 23443.053 973.83626 973.83626 Loop time of 6.80707 on 1 procs for 1000 steps with 2000 atoms Performance: 12.693 ns/day, 1.891 hours/ns, 146.906 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5208 | 6.5208 | 6.5208 | 0.0 | 95.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087465 | 0.087465 | 0.087465 | 0.0 | 1.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18658 | 0.18658 | 0.18658 | 0.0 | 2.74 Other | | 0.01218 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131004 ave 131004 max 131004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131004 Ave neighs/atom = 65.502 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.691951482024, Press = -0.663997637293137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8448.0092 -8448.0092 -8537.9318 -8537.9318 348.00989 348.00989 23443.053 23443.053 973.83626 973.83626 24000 -8452.1446 -8452.1446 -8537.444 -8537.444 330.11768 330.11768 23454.641 23454.641 -302.16401 -302.16401 Loop time of 5.67255 on 1 procs for 1000 steps with 2000 atoms Performance: 15.231 ns/day, 1.576 hours/ns, 176.287 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5049 | 5.5049 | 5.5049 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047626 | 0.047626 | 0.047626 | 0.0 | 0.84 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10759 | 0.10759 | 0.10759 | 0.0 | 1.90 Other | | 0.01237 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131108 ave 131108 max 131108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131108 Ave neighs/atom = 65.554 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.690247075019, Press = 0.994379985530013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8452.1446 -8452.1446 -8537.444 -8537.444 330.11768 330.11768 23454.641 23454.641 -302.16401 -302.16401 25000 -8452.4493 -8452.4493 -8539.4468 -8539.4468 336.68936 336.68936 23431.944 23431.944 1969.6193 1969.6193 Loop time of 5.99901 on 1 procs for 1000 steps with 2000 atoms Performance: 14.402 ns/day, 1.666 hours/ns, 166.694 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7921 | 5.7921 | 5.7921 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047229 | 0.047229 | 0.047229 | 0.0 | 0.79 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14771 | 0.14771 | 0.14771 | 0.0 | 2.46 Other | | 0.01199 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131182 ave 131182 max 131182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131182 Ave neighs/atom = 65.591 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.572986739041, Press = 0.362025038552309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8452.4493 -8452.4493 -8539.4468 -8539.4468 336.68936 336.68936 23431.944 23431.944 1969.6193 1969.6193 26000 -8456.2207 -8456.2207 -8539.0131 -8539.0131 320.41495 320.41495 23514.089 23514.089 -4193.8144 -4193.8144 Loop time of 5.59257 on 1 procs for 1000 steps with 2000 atoms Performance: 15.449 ns/day, 1.553 hours/ns, 178.809 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4229 | 5.4229 | 5.4229 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049616 | 0.049616 | 0.049616 | 0.0 | 0.89 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10766 | 0.10766 | 0.10766 | 0.0 | 1.93 Other | | 0.01232 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131152 ave 131152 max 131152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131152 Ave neighs/atom = 65.576 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.601209044385, Press = -3.14936527820753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8456.2207 -8456.2207 -8539.0131 -8539.0131 320.41495 320.41495 23514.089 23514.089 -4193.8144 -4193.8144 27000 -8451.6935 -8451.6935 -8537.658 -8537.658 332.69151 332.69151 23433.99 23433.99 1394.9208 1394.9208 Loop time of 6.33318 on 1 procs for 1000 steps with 2000 atoms Performance: 13.642 ns/day, 1.759 hours/ns, 157.899 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1635 | 6.1635 | 6.1635 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028126 | 0.028126 | 0.028126 | 0.0 | 0.44 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12882 | 0.12882 | 0.12882 | 0.0 | 2.03 Other | | 0.01266 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130670 ave 130670 max 130670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130670 Ave neighs/atom = 65.335 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.497470684193, Press = 5.81532549837469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8451.6935 -8451.6935 -8537.658 -8537.658 332.69151 332.69151 23433.99 23433.99 1394.9208 1394.9208 28000 -8456.6544 -8456.6544 -8541.425 -8541.425 328.0708 328.0708 23447.916 23447.916 166.72659 166.72659 Loop time of 5.50903 on 1 procs for 1000 steps with 2000 atoms Performance: 15.683 ns/day, 1.530 hours/ns, 181.520 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.363 | 5.363 | 5.363 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027097 | 0.027097 | 0.027097 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10674 | 0.10674 | 0.10674 | 0.0 | 1.94 Other | | 0.01219 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131230 ave 131230 max 131230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131230 Ave neighs/atom = 65.615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.473350661515, Press = -1.46321313864713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8456.6544 -8456.6544 -8541.425 -8541.425 328.0708 328.0708 23447.916 23447.916 166.72659 166.72659 29000 -8455.6119 -8455.6119 -8540.2898 -8540.2898 327.71224 327.71224 23470.295 23470.295 -1203.1808 -1203.1808 Loop time of 5.95971 on 1 procs for 1000 steps with 2000 atoms Performance: 14.497 ns/day, 1.655 hours/ns, 167.793 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7529 | 5.7529 | 5.7529 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067488 | 0.067488 | 0.067488 | 0.0 | 1.13 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10716 | 0.10716 | 0.10716 | 0.0 | 1.80 Other | | 0.03217 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131014 ave 131014 max 131014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131014 Ave neighs/atom = 65.507 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.453351331305, Press = 2.50269160741163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8455.6119 -8455.6119 -8540.2898 -8540.2898 327.71224 327.71224 23470.295 23470.295 -1203.1808 -1203.1808 30000 -8448.7694 -8448.7694 -8536.3534 -8536.3534 338.9594 338.9594 23437.452 23437.452 34.993917 34.993917 Loop time of 7.63392 on 1 procs for 1000 steps with 2000 atoms Performance: 11.318 ns/day, 2.121 hours/ns, 130.994 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3865 | 7.3865 | 7.3865 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047182 | 0.047182 | 0.047182 | 0.0 | 0.62 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18778 | 0.18778 | 0.18778 | 0.0 | 2.46 Other | | 0.0124 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130996 ave 130996 max 130996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130996 Ave neighs/atom = 65.498 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.4849896731, Press = -2.07301480716935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8448.7694 -8448.7694 -8536.3534 -8536.3534 338.9594 338.9594 23437.452 23437.452 34.993917 34.993917 31000 -8453.4342 -8453.4342 -8539.7665 -8539.7665 334.11478 334.11478 23487.862 23487.862 -2142.084 -2142.084 Loop time of 7.56773 on 1 procs for 1000 steps with 2000 atoms Performance: 11.417 ns/day, 2.102 hours/ns, 132.140 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3523 | 7.3523 | 7.3523 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027005 | 0.027005 | 0.027005 | 0.0 | 0.36 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15635 | 0.15635 | 0.15635 | 0.0 | 2.07 Other | | 0.03207 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131250 ave 131250 max 131250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131250 Ave neighs/atom = 65.625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.623720781057, Press = 5.51904217663508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8453.4342 -8453.4342 -8539.7665 -8539.7665 334.11478 334.11478 23487.862 23487.862 -2142.084 -2142.084 32000 -8449.0521 -8449.0521 -8535.1564 -8535.1564 333.23249 333.23249 23435.959 23435.959 682.61474 682.61474 Loop time of 7.9449 on 1 procs for 1000 steps with 2000 atoms Performance: 10.875 ns/day, 2.207 hours/ns, 125.867 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7475 | 7.7475 | 7.7475 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057774 | 0.057774 | 0.057774 | 0.0 | 0.73 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12765 | 0.12765 | 0.12765 | 0.0 | 1.61 Other | | 0.01199 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130718 ave 130718 max 130718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130718 Ave neighs/atom = 65.359 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.714439101983, Press = -1.53536331005269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8449.0521 -8449.0521 -8535.1564 -8535.1564 333.23249 333.23249 23435.959 23435.959 682.61474 682.61474 33000 -8454.4518 -8454.4518 -8538.2819 -8538.2819 324.43102 324.43102 23480.829 23480.829 -1392.7901 -1392.7901 Loop time of 7.85849 on 1 procs for 1000 steps with 2000 atoms Performance: 10.994 ns/day, 2.183 hours/ns, 127.251 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5727 | 7.5727 | 7.5727 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06685 | 0.06685 | 0.06685 | 0.0 | 0.85 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20685 | 0.20685 | 0.20685 | 0.0 | 2.63 Other | | 0.01205 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131250 ave 131250 max 131250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131250 Ave neighs/atom = 65.625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.755224197765, Press = 2.21056657384259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8454.4518 -8454.4518 -8538.2819 -8538.2819 324.43102 324.43102 23480.829 23480.829 -1392.7901 -1392.7901 34000 -8453.2032 -8453.2032 -8539.1969 -8539.1969 332.80448 332.80448 23481.496 23481.496 -1844.4292 -1844.4292 Loop time of 7.85917 on 1 procs for 1000 steps with 2000 atoms Performance: 10.994 ns/day, 2.183 hours/ns, 127.240 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6179 | 7.6179 | 7.6179 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031866 | 0.031866 | 0.031866 | 0.0 | 0.41 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19734 | 0.19734 | 0.19734 | 0.0 | 2.51 Other | | 0.01207 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130840 ave 130840 max 130840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130840 Ave neighs/atom = 65.42 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.669836555071, Press = -0.688257125790985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8453.2032 -8453.2032 -8539.1969 -8539.1969 332.80448 332.80448 23481.496 23481.496 -1844.4292 -1844.4292 35000 -8449.8295 -8449.8295 -8537.9333 -8537.9333 340.97096 340.97096 23428.632 23428.632 1947.102 1947.102 Loop time of 7.86622 on 1 procs for 1000 steps with 2000 atoms Performance: 10.984 ns/day, 2.185 hours/ns, 127.126 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5986 | 7.5986 | 7.5986 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057096 | 0.057096 | 0.057096 | 0.0 | 0.73 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19858 | 0.19858 | 0.19858 | 0.0 | 2.52 Other | | 0.01194 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130830 ave 130830 max 130830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130830 Ave neighs/atom = 65.415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.681434987208, Press = 2.88884896229394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8449.8295 -8449.8295 -8537.9333 -8537.9333 340.97096 340.97096 23428.632 23428.632 1947.102 1947.102 36000 -8456.6878 -8456.6878 -8540.5005 -8540.5005 324.36407 324.36407 23484.536 23484.536 -1813.1939 -1813.1939 Loop time of 7.83954 on 1 procs for 1000 steps with 2000 atoms Performance: 11.021 ns/day, 2.178 hours/ns, 127.558 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5439 | 7.5439 | 7.5439 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0469 | 0.0469 | 0.0469 | 0.0 | 0.60 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.19674 | 0.19674 | 0.19674 | 0.0 | 2.51 Other | | 0.052 | | | 0.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131118 ave 131118 max 131118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131118 Ave neighs/atom = 65.559 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.633311361333, Press = 0.160720223295239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8456.6878 -8456.6878 -8540.5005 -8540.5005 324.36407 324.36407 23484.536 23484.536 -1813.1939 -1813.1939 37000 -8452.8965 -8452.8965 -8537.3486 -8537.3486 326.8382 326.8382 23433.893 23433.893 1720.84 1720.84 Loop time of 7.9898 on 1 procs for 1000 steps with 2000 atoms Performance: 10.814 ns/day, 2.219 hours/ns, 125.160 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.796 | 7.796 | 7.796 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026379 | 0.026379 | 0.026379 | 0.0 | 0.33 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.15579 | 0.15579 | 0.15579 | 0.0 | 1.95 Other | | 0.01165 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130814 ave 130814 max 130814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130814 Ave neighs/atom = 65.407 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.612504639509, Press = 1.72924291244139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8452.8965 -8452.8965 -8537.3486 -8537.3486 326.8382 326.8382 23433.893 23433.893 1720.84 1720.84 38000 -8451.9809 -8451.9809 -8538.7561 -8538.7561 335.82873 335.82873 23462.675 23462.675 -502.93262 -502.93262 Loop time of 8.35544 on 1 procs for 1000 steps with 2000 atoms Performance: 10.341 ns/day, 2.321 hours/ns, 119.682 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0913 | 8.0913 | 8.0913 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046385 | 0.046385 | 0.046385 | 0.0 | 0.56 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16574 | 0.16574 | 0.16574 | 0.0 | 1.98 Other | | 0.05197 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131286 ave 131286 max 131286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131286 Ave neighs/atom = 65.643 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.57277833015, Press = 0.0994178250868233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8451.9809 -8451.9809 -8538.7561 -8538.7561 335.82873 335.82873 23462.675 23462.675 -502.93262 -502.93262 39000 -8456.5583 -8456.5583 -8539.2913 -8539.2913 320.18548 320.18548 23452.614 23452.614 596.3478 596.3478 Loop time of 9.49515 on 1 procs for 1000 steps with 2000 atoms Performance: 9.099 ns/day, 2.638 hours/ns, 105.317 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2018 | 9.2018 | 9.2018 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026922 | 0.026922 | 0.026922 | 0.0 | 0.28 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23469 | 0.23469 | 0.23469 | 0.0 | 2.47 Other | | 0.03176 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131020 ave 131020 max 131020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131020 Ave neighs/atom = 65.51 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.544782292039, Press = 0.816397849063968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8456.5583 -8456.5583 -8539.2913 -8539.2913 320.18548 320.18548 23452.614 23452.614 596.3478 596.3478 40000 -8450.4277 -8450.4277 -8536.1503 -8536.1503 331.75547 331.75547 23471.675 23471.675 -1670.4268 -1670.4268 Loop time of 7.77064 on 1 procs for 1000 steps with 2000 atoms Performance: 11.119 ns/day, 2.159 hours/ns, 128.690 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5265 | 7.5265 | 7.5265 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046072 | 0.046072 | 0.046072 | 0.0 | 0.59 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18603 | 0.18603 | 0.18603 | 0.0 | 2.39 Other | | 0.01196 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130974 ave 130974 max 130974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130974 Ave neighs/atom = 65.487 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.494300605252, Press = -0.539752947258485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8450.4277 -8450.4277 -8536.1503 -8536.1503 331.75547 331.75547 23471.675 23471.675 -1670.4268 -1670.4268 41000 -8448.984 -8448.984 -8534.2666 -8534.2666 330.05225 330.05225 23447.442 23447.442 -635.72794 -635.72794 Loop time of 8.50284 on 1 procs for 1000 steps with 2000 atoms Performance: 10.161 ns/day, 2.362 hours/ns, 117.608 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2399 | 8.2399 | 8.2399 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046067 | 0.046067 | 0.046067 | 0.0 | 0.54 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.18493 | 0.18493 | 0.18493 | 0.0 | 2.17 Other | | 0.03181 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131100 ave 131100 max 131100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131100 Ave neighs/atom = 65.55 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.570081235419, Press = 1.29724116353527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8448.984 -8448.984 -8534.2666 -8534.2666 330.05225 330.05225 23447.442 23447.442 -635.72794 -635.72794 42000 -8451.6487 -8451.6487 -8538.9025 -8538.9025 337.68106 337.68106 23459.954 23459.954 -445.92187 -445.92187 Loop time of 7.90685 on 1 procs for 1000 steps with 2000 atoms Performance: 10.927 ns/day, 2.196 hours/ns, 126.473 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6332 | 7.6332 | 7.6332 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026171 | 0.026171 | 0.026171 | 0.0 | 0.33 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20518 | 0.20518 | 0.20518 | 0.0 | 2.59 Other | | 0.04228 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131294 ave 131294 max 131294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131294 Ave neighs/atom = 65.647 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.627943013697, Press = -1.29189027455304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8451.6487 -8451.6487 -8538.9025 -8538.9025 337.68106 337.68106 23459.954 23459.954 -445.92187 -445.92187 43000 -8452.3218 -8452.3218 -8539.5246 -8539.5246 337.48418 337.48418 23454.907 23454.907 333.9651 333.9651 Loop time of 8.22035 on 1 procs for 1000 steps with 2000 atoms Performance: 10.510 ns/day, 2.283 hours/ns, 121.649 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.995 | 7.995 | 7.995 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02654 | 0.02654 | 0.02654 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16635 | 0.16635 | 0.16635 | 0.0 | 2.02 Other | | 0.03246 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131070 ave 131070 max 131070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131070 Ave neighs/atom = 65.535 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.685050914739, Press = 2.51554215437171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8452.3218 -8452.3218 -8539.5246 -8539.5246 337.48418 337.48418 23454.907 23454.907 333.9651 333.9651 44000 -8454.658 -8454.658 -8538.075 -8538.075 322.83248 322.83248 23445.487 23445.487 98.911375 98.911375 Loop time of 8.38669 on 1 procs for 1000 steps with 2000 atoms Performance: 10.302 ns/day, 2.330 hours/ns, 119.237 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1835 | 8.1835 | 8.1835 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066193 | 0.066193 | 0.066193 | 0.0 | 0.79 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.10514 | 0.10514 | 0.10514 | 0.0 | 1.25 Other | | 0.03178 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130996 ave 130996 max 130996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130996 Ave neighs/atom = 65.498 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.633908132453, Press = -1.95351305424381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8454.658 -8454.658 -8538.075 -8538.075 322.83248 322.83248 23445.487 23445.487 98.911375 98.911375 45000 -8452.3236 -8452.3236 -8537.9606 -8537.9606 331.4241 331.4241 23460.13 23460.13 -572.94624 -572.94624 Loop time of 8.9638 on 1 procs for 1000 steps with 2000 atoms Performance: 9.639 ns/day, 2.490 hours/ns, 111.560 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6188 | 8.6188 | 8.6188 | 0.0 | 96.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12228 | 0.12228 | 0.12228 | 0.0 | 1.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19032 | 0.19032 | 0.19032 | 0.0 | 2.12 Other | | 0.03242 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131282 ave 131282 max 131282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131282 Ave neighs/atom = 65.641 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.611907205519, Press = 1.83563140292028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8452.3236 -8452.3236 -8537.9606 -8537.9606 331.4241 331.4241 23460.13 23460.13 -572.94624 -572.94624 46000 -8452.8785 -8452.8785 -8536.8979 -8536.8979 325.16389 325.16389 23476.193 23476.193 -2163.9318 -2163.9318 Loop time of 9.74403 on 1 procs for 1000 steps with 2000 atoms Performance: 8.867 ns/day, 2.707 hours/ns, 102.627 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4435 | 9.4435 | 9.4435 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04799 | 0.04799 | 0.04799 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21876 | 0.21876 | 0.21876 | 0.0 | 2.25 Other | | 0.03371 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131174 ave 131174 max 131174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131174 Ave neighs/atom = 65.587 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.555792861626, Press = -0.430101509366747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8452.8785 -8452.8785 -8536.8979 -8536.8979 325.16389 325.16389 23476.193 23476.193 -2163.9318 -2163.9318 47000 -8453.0594 -8453.0594 -8541.2263 -8541.2263 341.2148 341.2148 23467.468 23467.468 -380.45841 -380.45841 Loop time of 8.18867 on 1 procs for 1000 steps with 2000 atoms Performance: 10.551 ns/day, 2.275 hours/ns, 122.120 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9078 | 7.9078 | 7.9078 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078596 | 0.078596 | 0.078596 | 0.0 | 0.96 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18935 | 0.18935 | 0.18935 | 0.0 | 2.31 Other | | 0.01293 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131236 ave 131236 max 131236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131236 Ave neighs/atom = 65.618 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.553072814584, Press = 2.17292150404829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8453.0594 -8453.0594 -8541.2263 -8541.2263 341.2148 341.2148 23467.468 23467.468 -380.45841 -380.45841 48000 -8455.3009 -8455.3009 -8539.9209 -8539.9209 327.48812 327.48812 23433.169 23433.169 1568.5693 1568.5693 Loop time of 8.274 on 1 procs for 1000 steps with 2000 atoms Performance: 10.442 ns/day, 2.298 hours/ns, 120.861 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9847 | 7.9847 | 7.9847 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046526 | 0.046526 | 0.046526 | 0.0 | 0.56 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19045 | 0.19045 | 0.19045 | 0.0 | 2.30 Other | | 0.05235 | | | 0.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130844 ave 130844 max 130844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130844 Ave neighs/atom = 65.422 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.50263269441, Press = 0.368563314443582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8455.3009 -8455.3009 -8539.9209 -8539.9209 327.48812 327.48812 23433.169 23433.169 1568.5693 1568.5693 49000 -8452.2167 -8452.2167 -8538.082 -8538.082 332.30729 332.30729 23456.221 23456.221 -260.01319 -260.01319 Loop time of 8.70756 on 1 procs for 1000 steps with 2000 atoms Performance: 9.922 ns/day, 2.419 hours/ns, 114.843 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4757 | 8.4757 | 8.4757 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067755 | 0.067755 | 0.067755 | 0.0 | 0.78 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13081 | 0.13081 | 0.13081 | 0.0 | 1.50 Other | | 0.03323 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131342 ave 131342 max 131342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131342 Ave neighs/atom = 65.671 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.467106954903, Press = -0.233076295174886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8452.2167 -8452.2167 -8538.082 -8538.082 332.30729 332.30729 23456.221 23456.221 -260.01319 -260.01319 50000 -8453.5387 -8453.5387 -8539.9158 -8539.9158 334.28837 334.28837 23467.58 23467.58 -688.43847 -688.43847 Loop time of 8.12876 on 1 procs for 1000 steps with 2000 atoms Performance: 10.629 ns/day, 2.258 hours/ns, 123.020 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9374 | 7.9374 | 7.9374 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047582 | 0.047582 | 0.047582 | 0.0 | 0.59 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1113 | 0.1113 | 0.1113 | 0.0 | 1.37 Other | | 0.03245 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131114 ave 131114 max 131114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131114 Ave neighs/atom = 65.557 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.485140398817, Press = 0.885014185466859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8453.5387 -8453.5387 -8539.9158 -8539.9158 334.28837 334.28837 23467.58 23467.58 -688.43847 -688.43847 51000 -8448.8539 -8448.8539 -8535.0826 -8535.0826 333.71421 333.71421 23388.941 23388.941 3772.5009 3772.5009 Loop time of 8.03331 on 1 procs for 1000 steps with 2000 atoms Performance: 10.755 ns/day, 2.231 hours/ns, 124.482 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7869 | 7.7869 | 7.7869 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10751 | 0.10751 | 0.10751 | 0.0 | 1.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12682 | 0.12682 | 0.12682 | 0.0 | 1.58 Other | | 0.01208 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130884 ave 130884 max 130884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130884 Ave neighs/atom = 65.442 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.521276266699, Press = -1.38973281113366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8448.8539 -8448.8539 -8535.0826 -8535.0826 333.71421 333.71421 23388.941 23388.941 3772.5009 3772.5009 52000 -8453.7061 -8453.7061 -8540.7246 -8540.7246 336.7706 336.7706 23506.482 23506.482 -3352.533 -3352.533 Loop time of 7.99985 on 1 procs for 1000 steps with 2000 atoms Performance: 10.800 ns/day, 2.222 hours/ns, 125.002 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7726 | 7.7726 | 7.7726 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046856 | 0.046856 | 0.046856 | 0.0 | 0.59 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16808 | 0.16808 | 0.16808 | 0.0 | 2.10 Other | | 0.0123 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131876 ave 131876 max 131876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131876 Ave neighs/atom = 65.938 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.572589840466, Press = 0.738509511256521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8453.7061 -8453.7061 -8540.7246 -8540.7246 336.7706 336.7706 23506.482 23506.482 -3352.533 -3352.533 53000 -8451.0294 -8451.0294 -8536.7575 -8536.7575 331.77653 331.77653 23430.928 23430.928 1696.2795 1696.2795 Loop time of 7.92193 on 1 procs for 1000 steps with 2000 atoms Performance: 10.906 ns/day, 2.201 hours/ns, 126.232 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6753 | 7.6753 | 7.6753 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066959 | 0.066959 | 0.066959 | 0.0 | 0.85 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16712 | 0.16712 | 0.16712 | 0.0 | 2.11 Other | | 0.01253 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130768 ave 130768 max 130768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130768 Ave neighs/atom = 65.384 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.607695478743, Press = 0.473518867219733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8451.0294 -8451.0294 -8536.7575 -8536.7575 331.77653 331.77653 23430.928 23430.928 1696.2795 1696.2795 54000 -8454.175 -8454.175 -8537.7151 -8537.7151 323.30877 323.30877 23479.653 23479.653 -1925.8676 -1925.8676 Loop time of 7.83389 on 1 procs for 1000 steps with 2000 atoms Performance: 11.029 ns/day, 2.176 hours/ns, 127.650 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6295 | 7.6295 | 7.6295 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02635 | 0.02635 | 0.02635 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12593 | 0.12593 | 0.12593 | 0.0 | 1.61 Other | | 0.05207 | | | 0.66 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131394 ave 131394 max 131394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131394 Ave neighs/atom = 65.697 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.634946302435, Press = -0.407455432582532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8454.175 -8454.175 -8537.7151 -8537.7151 323.30877 323.30877 23479.653 23479.653 -1925.8676 -1925.8676 55000 -8450.7848 -8450.7848 -8538.2587 -8538.2587 338.53302 338.53302 23460.394 23460.394 -213.54279 -213.54279 Loop time of 7.80909 on 1 procs for 1000 steps with 2000 atoms Performance: 11.064 ns/day, 2.169 hours/ns, 128.056 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4855 | 7.4855 | 7.4855 | 0.0 | 95.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045865 | 0.045865 | 0.045865 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24562 | 0.24562 | 0.24562 | 0.0 | 3.15 Other | | 0.03209 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131074 ave 131074 max 131074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131074 Ave neighs/atom = 65.537 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.676823578303, Press = 1.369446695317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8450.7848 -8450.7848 -8538.2587 -8538.2587 338.53302 338.53302 23460.394 23460.394 -213.54279 -213.54279 56000 -8453.6651 -8453.6651 -8539.3847 -8539.3847 331.74354 331.74354 23434.592 23434.592 1132.4888 1132.4888 Loop time of 7.87296 on 1 procs for 1000 steps with 2000 atoms Performance: 10.974 ns/day, 2.187 hours/ns, 127.017 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6875 | 7.6875 | 7.6875 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026604 | 0.026604 | 0.026604 | 0.0 | 0.34 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.14677 | 0.14677 | 0.14677 | 0.0 | 1.86 Other | | 0.01211 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131142 ave 131142 max 131142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131142 Ave neighs/atom = 65.571 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.701946678572, Press = 0.263212796098503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8453.6651 -8453.6651 -8539.3847 -8539.3847 331.74354 331.74354 23434.592 23434.592 1132.4888 1132.4888 57000 -8449.9134 -8449.9134 -8537.9014 -8537.9014 340.5228 340.5228 23448.151 23448.151 191.42523 191.42523 Loop time of 7.77478 on 1 procs for 1000 steps with 2000 atoms Performance: 11.113 ns/day, 2.160 hours/ns, 128.621 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4525 | 7.4525 | 7.4525 | 0.0 | 95.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066173 | 0.066173 | 0.066173 | 0.0 | 0.85 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2245 | 0.2245 | 0.2245 | 0.0 | 2.89 Other | | 0.03162 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131182 ave 131182 max 131182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131182 Ave neighs/atom = 65.591 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.744916731822, Press = 0.368818723089796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8449.9134 -8449.9134 -8537.9014 -8537.9014 340.5228 340.5228 23448.151 23448.151 191.42523 191.42523 58000 -8453.427 -8453.427 -8540.3094 -8540.3094 336.24382 336.24382 23431.135 23431.135 1764.7744 1764.7744 Loop time of 7.78395 on 1 procs for 1000 steps with 2000 atoms Performance: 11.100 ns/day, 2.162 hours/ns, 128.469 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5773 | 7.5773 | 7.5773 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045821 | 0.045821 | 0.045821 | 0.0 | 0.59 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1288 | 0.1288 | 0.1288 | 0.0 | 1.65 Other | | 0.03203 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131244 ave 131244 max 131244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131244 Ave neighs/atom = 65.622 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.790550011177, Press = -0.00109081098209337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8453.427 -8453.427 -8540.3094 -8540.3094 336.24382 336.24382 23431.135 23431.135 1764.7744 1764.7744 59000 -8450.5142 -8450.5142 -8537.9905 -8537.9905 338.54248 338.54248 23501.21 23501.21 -3923.4562 -3923.4562 Loop time of 7.78691 on 1 procs for 1000 steps with 2000 atoms Performance: 11.096 ns/day, 2.163 hours/ns, 128.421 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5243 | 7.5243 | 7.5243 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045947 | 0.045947 | 0.045947 | 0.0 | 0.59 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20479 | 0.20479 | 0.20479 | 0.0 | 2.63 Other | | 0.01188 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131198 ave 131198 max 131198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131198 Ave neighs/atom = 65.599 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.807840172692, Press = -0.46771436893366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8450.5142 -8450.5142 -8537.9905 -8537.9905 338.54248 338.54248 23501.21 23501.21 -3923.4562 -3923.4562 60000 -8451.3945 -8451.3945 -8537.2462 -8537.2462 332.2548 332.2548 23442.375 23442.375 142.64578 142.64578 Loop time of 7.78403 on 1 procs for 1000 steps with 2000 atoms Performance: 11.100 ns/day, 2.162 hours/ns, 128.468 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4889 | 7.4889 | 7.4889 | 0.0 | 96.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086837 | 0.086837 | 0.086837 | 0.0 | 1.12 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1963 | 0.1963 | 0.1963 | 0.0 | 2.52 Other | | 0.01196 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130828 ave 130828 max 130828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130828 Ave neighs/atom = 65.414 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.767027794332, Press = 0.987563186641606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8451.3945 -8451.3945 -8537.2462 -8537.2462 332.2548 332.2548 23442.375 23442.375 142.64578 142.64578 61000 -8455.6586 -8455.6586 -8542.257 -8542.257 335.14452 335.14452 23464.106 23464.106 -557.21976 -557.21976 Loop time of 7.79125 on 1 procs for 1000 steps with 2000 atoms Performance: 11.089 ns/day, 2.164 hours/ns, 128.349 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5668 | 7.5668 | 7.5668 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066128 | 0.066128 | 0.066128 | 0.0 | 0.85 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14633 | 0.14633 | 0.14633 | 0.0 | 1.88 Other | | 0.01195 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131306 ave 131306 max 131306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131306 Ave neighs/atom = 65.653 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.764529705698, Press = -0.18811342402044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8455.6586 -8455.6586 -8542.257 -8542.257 335.14452 335.14452 23464.106 23464.106 -557.21976 -557.21976 62000 -8450.8356 -8450.8356 -8537.0001 -8537.0001 333.46546 333.46546 23455.976 23455.976 -191.85364 -191.85364 Loop time of 7.74941 on 1 procs for 1000 steps with 2000 atoms Performance: 11.149 ns/day, 2.153 hours/ns, 129.042 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5463 | 7.5463 | 7.5463 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02595 | 0.02595 | 0.02595 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16537 | 0.16537 | 0.16537 | 0.0 | 2.13 Other | | 0.01176 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130864 ave 130864 max 130864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130864 Ave neighs/atom = 65.432 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.744571558281, Press = 0.925174794948678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8450.8356 -8450.8356 -8537.0001 -8537.0001 333.46546 333.46546 23455.976 23455.976 -191.85364 -191.85364 63000 -8458.1467 -8458.1467 -8541.6539 -8541.6539 323.18151 323.18151 23473.013 23473.013 -944.05168 -944.05168 Loop time of 7.72727 on 1 procs for 1000 steps with 2000 atoms Performance: 11.181 ns/day, 2.146 hours/ns, 129.412 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5032 | 7.5032 | 7.5032 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025709 | 0.025709 | 0.025709 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18652 | 0.18652 | 0.18652 | 0.0 | 2.41 Other | | 0.01178 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131272 ave 131272 max 131272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131272 Ave neighs/atom = 65.636 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.704406291866, Press = 0.984762959477331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8458.1467 -8458.1467 -8541.6539 -8541.6539 323.18151 323.18151 23473.013 23473.013 -944.05168 -944.05168 64000 -8449.6287 -8449.6287 -8537.8141 -8537.8141 341.28666 341.28666 23446.764 23446.764 643.80033 643.80033 Loop time of 7.80269 on 1 procs for 1000 steps with 2000 atoms Performance: 11.073 ns/day, 2.167 hours/ns, 128.161 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6292 | 7.6292 | 7.6292 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046113 | 0.046113 | 0.046113 | 0.0 | 0.59 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.11554 | 0.11554 | 0.11554 | 0.0 | 1.48 Other | | 0.01175 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130782 ave 130782 max 130782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130782 Ave neighs/atom = 65.391 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.691689770048, Press = -0.895486172982114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8449.6287 -8449.6287 -8537.8141 -8537.8141 341.28666 341.28666 23446.764 23446.764 643.80033 643.80033 65000 -8452.6787 -8452.6787 -8537.8891 -8537.8891 329.77276 329.77276 23447.917 23447.917 73.66662 73.66662 Loop time of 7.91233 on 1 procs for 1000 steps with 2000 atoms Performance: 10.920 ns/day, 2.198 hours/ns, 126.385 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6263 | 7.6263 | 7.6263 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066771 | 0.066771 | 0.066771 | 0.0 | 0.84 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20759 | 0.20759 | 0.20759 | 0.0 | 2.62 Other | | 0.01163 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131208 ave 131208 max 131208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131208 Ave neighs/atom = 65.604 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.705103936339, Press = 1.1634494175307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8452.6787 -8452.6787 -8537.8891 -8537.8891 329.77276 329.77276 23447.917 23447.917 73.66662 73.66662 66000 -8452.4135 -8452.4135 -8536.1448 -8536.1448 324.04882 324.04882 23455.637 23455.637 -150.2307 -150.2307 Loop time of 7.7794 on 1 procs for 1000 steps with 2000 atoms Performance: 11.106 ns/day, 2.161 hours/ns, 128.545 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5751 | 7.5751 | 7.5751 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066804 | 0.066804 | 0.066804 | 0.0 | 0.86 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.10543 | 0.10543 | 0.10543 | 0.0 | 1.36 Other | | 0.03207 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131214 ave 131214 max 131214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131214 Ave neighs/atom = 65.607 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.761931448504, Press = -0.775718404075916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8452.4135 -8452.4135 -8536.1448 -8536.1448 324.04882 324.04882 23455.637 23455.637 -150.2307 -150.2307 67000 -8449.8322 -8449.8322 -8539.3842 -8539.3842 346.57551 346.57551 23480.096 23480.096 -1670.7173 -1670.7173 Loop time of 7.80877 on 1 procs for 1000 steps with 2000 atoms Performance: 11.064 ns/day, 2.169 hours/ns, 128.061 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6249 | 7.6249 | 7.6249 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026358 | 0.026358 | 0.026358 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12584 | 0.12584 | 0.12584 | 0.0 | 1.61 Other | | 0.03166 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131138 ave 131138 max 131138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131138 Ave neighs/atom = 65.569 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.788685261884, Press = 1.36908191339411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8449.8322 -8449.8322 -8539.3842 -8539.3842 346.57551 346.57551 23480.096 23480.096 -1670.7173 -1670.7173 68000 -8453.8732 -8453.8732 -8538.9121 -8538.9121 329.10956 329.10956 23424.857 23424.857 2236.0302 2236.0302 Loop time of 7.92922 on 1 procs for 1000 steps with 2000 atoms Performance: 10.896 ns/day, 2.203 hours/ns, 126.116 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7027 | 7.7027 | 7.7027 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047665 | 0.047665 | 0.047665 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1066 | 0.1066 | 0.1066 | 0.0 | 1.34 Other | | 0.07223 | | | 0.91 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130946 ave 130946 max 130946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130946 Ave neighs/atom = 65.473 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.837104380146, Press = -0.216855819830686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8453.8732 -8453.8732 -8538.9121 -8538.9121 329.10956 329.10956 23424.857 23424.857 2236.0302 2236.0302 69000 -8449.2273 -8449.2273 -8536.1028 -8536.1028 336.21737 336.21737 23504.714 23504.714 -3434.543 -3434.543 Loop time of 7.84715 on 1 procs for 1000 steps with 2000 atoms Performance: 11.010 ns/day, 2.180 hours/ns, 127.435 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7029 | 7.7029 | 7.7029 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046332 | 0.046332 | 0.046332 | 0.0 | 0.59 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.085907 | 0.085907 | 0.085907 | 0.0 | 1.09 Other | | 0.01198 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131154 ave 131154 max 131154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131154 Ave neighs/atom = 65.577 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.855836211266, Press = 0.463314519643064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8449.2273 -8449.2273 -8536.1028 -8536.1028 336.21737 336.21737 23504.714 23504.714 -3434.543 -3434.543 70000 -8453.6397 -8453.6397 -8538.7 -8538.7 329.19223 329.19223 23434.826 23434.826 1496.3071 1496.3071 Loop time of 7.76854 on 1 procs for 1000 steps with 2000 atoms Performance: 11.122 ns/day, 2.158 hours/ns, 128.724 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.443 | 7.443 | 7.443 | 0.0 | 95.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066916 | 0.066916 | 0.066916 | 0.0 | 0.86 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24653 | 0.24653 | 0.24653 | 0.0 | 3.17 Other | | 0.01209 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130838 ave 130838 max 130838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130838 Ave neighs/atom = 65.419 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.882982299977, Press = -0.216620992527919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8453.6397 -8453.6397 -8538.7 -8538.7 329.19223 329.19223 23434.826 23434.826 1496.3071 1496.3071 71000 -8450.8667 -8450.8667 -8538.2867 -8538.2867 338.32433 338.32433 23452.939 23452.939 21.550189 21.550189 Loop time of 7.76687 on 1 procs for 1000 steps with 2000 atoms Performance: 11.124 ns/day, 2.157 hours/ns, 128.752 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4924 | 7.4924 | 7.4924 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046355 | 0.046355 | 0.046355 | 0.0 | 0.60 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21652 | 0.21652 | 0.21652 | 0.0 | 2.79 Other | | 0.0116 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131340 ave 131340 max 131340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131340 Ave neighs/atom = 65.67 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.935602652515, Press = 0.505528057189867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8450.8667 -8450.8667 -8538.2867 -8538.2867 338.32433 338.32433 23452.939 23452.939 21.550189 21.550189 72000 -8452.2657 -8452.2657 -8537.7452 -8537.7452 330.81462 330.81462 23467.232 23467.232 -857.91942 -857.91942 Loop time of 7.8622 on 1 procs for 1000 steps with 2000 atoms Performance: 10.989 ns/day, 2.184 hours/ns, 127.191 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6777 | 7.6777 | 7.6777 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026506 | 0.026506 | 0.026506 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14578 | 0.14578 | 0.14578 | 0.0 | 1.85 Other | | 0.01216 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131056 ave 131056 max 131056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131056 Ave neighs/atom = 65.528 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.950939094424, Press = -0.76900899185589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8452.2657 -8452.2657 -8537.7452 -8537.7452 330.81462 330.81462 23467.232 23467.232 -857.91942 -857.91942 73000 -8448.6778 -8448.6778 -8537.0199 -8537.0199 341.89304 341.89304 23409.939 23409.939 2624.1071 2624.1071 Loop time of 6.57851 on 1 procs for 1000 steps with 2000 atoms Performance: 13.134 ns/day, 1.827 hours/ns, 152.010 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3955 | 6.3955 | 6.3955 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046161 | 0.046161 | 0.046161 | 0.0 | 0.70 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.12512 | 0.12512 | 0.12512 | 0.0 | 1.90 Other | | 0.01166 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131040 ave 131040 max 131040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131040 Ave neighs/atom = 65.52 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.009472073918, Press = 0.477922193387647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8448.6778 -8448.6778 -8537.0199 -8537.0199 341.89304 341.89304 23409.939 23409.939 2624.1071 2624.1071 74000 -8450.5864 -8450.5864 -8538.0054 -8538.0054 338.32083 338.32083 23472.132 23472.132 -1301.6106 -1301.6106 Loop time of 7.82513 on 1 procs for 1000 steps with 2000 atoms Performance: 11.041 ns/day, 2.174 hours/ns, 127.793 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6219 | 7.6219 | 7.6219 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026381 | 0.026381 | 0.026381 | 0.0 | 0.34 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1651 | 0.1651 | 0.1651 | 0.0 | 2.11 Other | | 0.01174 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131596 ave 131596 max 131596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131596 Ave neighs/atom = 65.798 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.00304758766, Press = 0.233477395637411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8450.5864 -8450.5864 -8538.0054 -8538.0054 338.32083 338.32083 23472.132 23472.132 -1301.6106 -1301.6106 75000 -8453.9705 -8453.9705 -8539.9845 -8539.9845 332.88329 332.88329 23453.353 23453.353 892.82541 892.82541 Loop time of 7.81511 on 1 procs for 1000 steps with 2000 atoms Performance: 11.056 ns/day, 2.171 hours/ns, 127.957 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5101 | 7.5101 | 7.5101 | 0.0 | 96.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046454 | 0.046454 | 0.046454 | 0.0 | 0.59 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.24669 | 0.24669 | 0.24669 | 0.0 | 3.16 Other | | 0.01185 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130996 ave 130996 max 130996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130996 Ave neighs/atom = 65.498 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.988084296957, Press = 0.671424542819704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8453.9705 -8453.9705 -8539.9845 -8539.9845 332.88329 332.88329 23453.353 23453.353 892.82541 892.82541 76000 -8450.9356 -8450.9356 -8536.9532 -8536.9532 332.897 332.897 23486.804 23486.804 -2330.352 -2330.352 Loop time of 7.84729 on 1 procs for 1000 steps with 2000 atoms Performance: 11.010 ns/day, 2.180 hours/ns, 127.433 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6413 | 7.6413 | 7.6413 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066864 | 0.066864 | 0.066864 | 0.0 | 0.85 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12732 | 0.12732 | 0.12732 | 0.0 | 1.62 Other | | 0.01175 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131018 ave 131018 max 131018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131018 Ave neighs/atom = 65.509 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 23454.1618633598 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0