# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.205006867647171*${_u_distance} variable latticeconst_converted equal 4.205006867647171*1 lattice fcc ${latticeconst_converted} lattice fcc 4.20500686764717 Lattice spacing in x,y,z = 4.20501 4.20501 4.20501 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (42.0501 42.0501 42.0501) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0205412 secs variable mass_converted equal 20.1797*${_u_mass} variable mass_converted equal 20.1797*1 # specify which KIM Model to use pair_style kim Exp6_KongChakrabarty_1973_ArNe__MO_946046425752_002 WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1084) WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ne mass 1 ${mass_converted} mass 1 20.1797 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 74353.2794273218 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 74353.2794273218/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 74353.2794273218/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 74353.2794273218/(1*1*${_u_distance}) variable V0_metal equal 74353.2794273218/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 74353.2794273218*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 74353.2794273218 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.15 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 18.569655 18.569655 -112.28645 -112.28645 253.15 253.15 74353.279 74353.279 1879.8051 1879.8051 1000 98.641581 98.641581 -31.053842 -31.053842 250.90459 250.90459 109941.56 109941.56 3821.7765 3821.7765 Loop time of 62.6378 on 1 procs for 1000 steps with 4000 atoms Performance: 1.379 ns/day, 17.399 hours/ns, 15.965 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.791 | 60.791 | 60.791 | 0.0 | 97.05 Neigh | 1.0757 | 1.0757 | 1.0757 | 0.0 | 1.72 Comm | 0.229 | 0.229 | 0.229 | 0.0 | 0.37 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.46045 | 0.46045 | 0.46045 | 0.0 | 0.74 Other | | 0.08176 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7631 ave 7631 max 7631 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: 641652 ave 641652 max 641652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 641652 Ave neighs/atom = 160.413 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.007 | 7.007 | 7.007 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 98.641581 98.641581 -31.053842 -31.053842 250.90459 250.90459 109941.56 109941.56 3821.7765 3821.7765 2000 104.77659 104.77659 -25.468273 -25.468273 251.96752 251.96752 150300.57 150300.57 1950.6033 1950.6033 Loop time of 44.1951 on 1 procs for 1000 steps with 4000 atoms Performance: 1.955 ns/day, 12.276 hours/ns, 22.627 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.728 | 42.728 | 42.728 | 0.0 | 96.68 Neigh | 0.9436 | 0.9436 | 0.9436 | 0.0 | 2.14 Comm | 0.070911 | 0.070911 | 0.070911 | 0.0 | 0.16 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.41349 | 0.41349 | 0.41349 | 0.0 | 0.94 Other | | 0.03883 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6665 ave 6665 max 6665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465210 ave 465210 max 465210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465210 Ave neighs/atom = 116.302 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.01 | 7.01 | 7.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 104.77659 104.77659 -25.468273 -25.468273 251.96752 251.96752 150300.57 150300.57 1950.6033 1950.6033 3000 109.92549 109.92549 -20.281928 -20.281928 251.89508 251.89508 193189.48 193189.48 1254.2457 1254.2457 Loop time of 33.9184 on 1 procs for 1000 steps with 4000 atoms Performance: 2.547 ns/day, 9.422 hours/ns, 29.483 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.323 | 32.323 | 32.323 | 0.0 | 95.30 Neigh | 0.8752 | 0.8752 | 0.8752 | 0.0 | 2.58 Comm | 0.17354 | 0.17354 | 0.17354 | 0.0 | 0.51 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.48338 | 0.48338 | 0.48338 | 0.0 | 1.43 Other | | 0.06343 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6009 ave 6009 max 6009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361870 ave 361870 max 361870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361870 Ave neighs/atom = 90.4675 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.013 | 7.013 | 7.013 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 109.92549 109.92549 -20.281928 -20.281928 251.89508 251.89508 193189.48 193189.48 1254.2457 1254.2457 4000 114.36587 114.36587 -17.354187 -17.354187 254.82138 254.82138 241714.99 241714.99 835.57002 835.57002 Loop time of 27.1648 on 1 procs for 1000 steps with 4000 atoms Performance: 3.181 ns/day, 7.546 hours/ns, 36.812 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.818 | 25.818 | 25.818 | 0.0 | 95.04 Neigh | 0.71727 | 0.71727 | 0.71727 | 0.0 | 2.64 Comm | 0.16005 | 0.16005 | 0.16005 | 0.0 | 0.59 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.41158 | 0.41158 | 0.41158 | 0.0 | 1.52 Other | | 0.058 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5412 ave 5412 max 5412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289030 ave 289030 max 289030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289030 Ave neighs/atom = 72.2575 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.016 | 7.016 | 7.016 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 114.36587 114.36587 -17.354187 -17.354187 254.82138 254.82138 241714.99 241714.99 835.57002 835.57002 5000 116.7392 116.7392 -14.152623 -14.152623 253.2191 253.2191 297225.91 297225.91 625.8547 625.8547 Loop time of 22.0641 on 1 procs for 1000 steps with 4000 atoms Performance: 3.916 ns/day, 6.129 hours/ns, 45.322 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.892 | 20.892 | 20.892 | 0.0 | 94.69 Neigh | 0.60396 | 0.60396 | 0.60396 | 0.0 | 2.74 Comm | 0.1256 | 0.1256 | 0.1256 | 0.0 | 0.57 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.42534 | 0.42534 | 0.42534 | 0.0 | 1.93 Other | | 0.0176 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4875 ave 4875 max 4875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 236198 ave 236198 max 236198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 236198 Ave neighs/atom = 59.0495 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.075042131077, Press = 634.595592153992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.02 | 7.02 | 7.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 116.7392 116.7392 -14.152623 -14.152623 253.2191 253.2191 297225.91 297225.91 625.8547 625.8547 6000 119.60055 119.60055 -11.871791 -11.871791 254.34216 254.34216 361041.03 361041.03 490.72064 490.72064 Loop time of 18.5826 on 1 procs for 1000 steps with 4000 atoms Performance: 4.650 ns/day, 5.162 hours/ns, 53.814 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.425 | 17.425 | 17.425 | 0.0 | 93.77 Neigh | 0.55968 | 0.55968 | 0.55968 | 0.0 | 3.01 Comm | 0.14389 | 0.14389 | 0.14389 | 0.0 | 0.77 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39856 | 0.39856 | 0.39856 | 0.0 | 2.14 Other | | 0.05498 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4509 ave 4509 max 4509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192782 ave 192782 max 192782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192782 Ave neighs/atom = 48.1955 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.306693773621, Press = 554.164327129293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.025 | 7.025 | 7.025 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 119.60055 119.60055 -11.871791 -11.871791 254.34216 254.34216 361041.03 361041.03 490.72064 490.72064 7000 120.8671 120.8671 -9.7244941 -9.7244941 252.6383 252.6383 436269.1 436269.1 385.87203 385.87203 Loop time of 15.5032 on 1 procs for 1000 steps with 4000 atoms Performance: 5.573 ns/day, 4.306 hours/ns, 64.503 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.371 | 14.371 | 14.371 | 0.0 | 92.69 Neigh | 0.51788 | 0.51788 | 0.51788 | 0.0 | 3.34 Comm | 0.052679 | 0.052679 | 0.052679 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.54522 | 0.54522 | 0.54522 | 0.0 | 3.52 Other | | 0.01683 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4168 ave 4168 max 4168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 160332 ave 160332 max 160332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160332 Ave neighs/atom = 40.083 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.170468854531, Press = 497.335234774665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.025 | 7.025 | 7.025 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 120.8671 120.8671 -9.7244941 -9.7244941 252.6383 252.6383 436269.1 436269.1 385.87203 385.87203 8000 123.17624 123.17624 -8.5385743 -8.5385743 254.81124 254.81124 523949.14 523949.14 303.48032 303.48032 Loop time of 13.5792 on 1 procs for 1000 steps with 4000 atoms Performance: 6.363 ns/day, 3.772 hours/ns, 73.642 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.478 | 12.478 | 12.478 | 0.0 | 91.89 Neigh | 0.38331 | 0.38331 | 0.38331 | 0.0 | 2.82 Comm | 0.091026 | 0.091026 | 0.091026 | 0.0 | 0.67 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.53274 | 0.53274 | 0.53274 | 0.0 | 3.92 Other | | 0.0943 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3858 ave 3858 max 3858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132860 ave 132860 max 132860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132860 Ave neighs/atom = 33.215 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.123451273681, Press = 448.026728782741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.029 | 7.029 | 7.029 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 123.17624 123.17624 -8.5385743 -8.5385743 254.81124 254.81124 523949.14 523949.14 303.48032 303.48032 9000 123.73496 123.73496 -7.1257487 -7.1257487 253.15892 253.15892 626819.74 626819.74 243.74076 243.74076 Loop time of 11.7431 on 1 procs for 1000 steps with 4000 atoms Performance: 7.357 ns/day, 3.262 hours/ns, 85.156 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.609 | 10.609 | 10.609 | 0.0 | 90.34 Neigh | 0.45433 | 0.45433 | 0.45433 | 0.0 | 3.87 Comm | 0.04941 | 0.04941 | 0.04941 | 0.0 | 0.42 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.57364 | 0.57364 | 0.57364 | 0.0 | 4.88 Other | | 0.05694 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3588 ave 3588 max 3588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 110970 ave 110970 max 110970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110970 Ave neighs/atom = 27.7425 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.173719896634, Press = 406.868426466463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.035 | 7.035 | 7.035 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 123.73496 123.73496 -7.1257487 -7.1257487 253.15892 253.15892 626819.74 626819.74 243.74076 243.74076 10000 121.7443 121.7443 -5.8945777 -5.8945777 246.92607 246.92607 746701.52 746701.52 202.61232 202.61232 Loop time of 9.96001 on 1 procs for 1000 steps with 4000 atoms Performance: 8.675 ns/day, 2.767 hours/ns, 100.401 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1077 | 9.1077 | 9.1077 | 0.0 | 91.44 Neigh | 0.42943 | 0.42943 | 0.42943 | 0.0 | 4.31 Comm | 0.067442 | 0.067442 | 0.067442 | 0.0 | 0.68 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33924 | 0.33924 | 0.33924 | 0.0 | 3.41 Other | | 0.01613 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3319 ave 3319 max 3319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 93102 ave 93102 max 93102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93102 Ave neighs/atom = 23.2755 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.17625386835, Press = 371.481827381455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.04 | 7.04 | 7.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 121.7443 121.7443 -5.8945777 -5.8945777 246.92607 246.92607 746701.52 746701.52 202.61232 202.61232 11000 126.39716 126.39716 -5.583787 -5.583787 255.32609 255.32609 887761.6 887761.6 164.64068 164.64068 Loop time of 8.60837 on 1 procs for 1000 steps with 4000 atoms Performance: 10.037 ns/day, 2.391 hours/ns, 116.166 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5807 | 7.5807 | 7.5807 | 0.0 | 88.06 Neigh | 0.36902 | 0.36902 | 0.36902 | 0.0 | 4.29 Comm | 0.085216 | 0.085216 | 0.085216 | 0.0 | 0.99 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.53743 | 0.53743 | 0.53743 | 0.0 | 6.24 Other | | 0.03593 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3147 ave 3147 max 3147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 79032 ave 79032 max 79032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 79032 Ave neighs/atom = 19.758 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.234912576308, Press = 341.403340852497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.047 | 7.047 | 7.047 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 126.39716 126.39716 -5.583787 -5.583787 255.32609 255.32609 887761.6 887761.6 164.64068 164.64068 12000 127.14969 127.14969 -3.7951777 -3.7951777 253.32173 253.32173 1052268.8 1052268.8 143.62955 143.62955 Loop time of 7.36322 on 1 procs for 1000 steps with 4000 atoms Performance: 11.734 ns/day, 2.045 hours/ns, 135.810 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3877 | 6.3877 | 6.3877 | 0.0 | 86.75 Neigh | 0.27783 | 0.27783 | 0.27783 | 0.0 | 3.77 Comm | 0.043918 | 0.043918 | 0.043918 | 0.0 | 0.60 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.61813 | 0.61813 | 0.61813 | 0.0 | 8.39 Other | | 0.03561 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2916 ave 2916 max 2916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66216 ave 66216 max 66216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66216 Ave neighs/atom = 16.554 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.232863360797, Press = 315.109630734903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.061 | 7.061 | 7.061 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 127.14969 127.14969 -3.7951777 -3.7951777 253.32173 253.32173 1052268.8 1052268.8 143.62955 143.62955 13000 126.84712 126.84712 -3.2666391 -3.2666391 251.71389 251.71389 1245448.9 1245448.9 117.51653 117.51653 Loop time of 6.18322 on 1 procs for 1000 steps with 4000 atoms Performance: 13.973 ns/day, 1.718 hours/ns, 161.728 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3736 | 5.3736 | 5.3736 | 0.0 | 86.91 Neigh | 0.35543 | 0.35543 | 0.35543 | 0.0 | 5.75 Comm | 0.062476 | 0.062476 | 0.062476 | 0.0 | 1.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3764 | 0.3764 | 0.3764 | 0.0 | 6.09 Other | | 0.01528 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2716 ave 2716 max 2716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 55986 ave 55986 max 55986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55986 Ave neighs/atom = 13.9965 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.205978477275, Press = 292.158369640191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.069 | 7.069 | 7.069 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 126.84712 126.84712 -3.2666391 -3.2666391 251.71389 251.71389 1245448.9 1245448.9 117.51653 117.51653 14000 128.06555 128.06555 -2.8172439 -2.8172439 253.20164 253.20164 1471824.2 1471824.2 100.20866 100.20866 Loop time of 5.64142 on 1 procs for 1000 steps with 4000 atoms Performance: 15.315 ns/day, 1.567 hours/ns, 177.260 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7089 | 4.7089 | 4.7089 | 0.0 | 83.47 Neigh | 0.28761 | 0.28761 | 0.28761 | 0.0 | 5.10 Comm | 0.081839 | 0.081839 | 0.081839 | 0.0 | 1.45 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.48776 | 0.48776 | 0.48776 | 0.0 | 8.65 Other | | 0.07525 | | | 1.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2551 ave 2551 max 2551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47536 ave 47536 max 47536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47536 Ave neighs/atom = 11.884 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.107574947277, Press = 271.944339293424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.078 | 7.078 | 7.078 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 128.06555 128.06555 -2.8172439 -2.8172439 253.20164 253.20164 1471824.2 1471824.2 100.20866 100.20866 15000 129.88797 129.88797 -2.7253126 -2.7253126 256.54939 256.54939 1738788.5 1738788.5 83.817704 83.817704 Loop time of 5.317 on 1 procs for 1000 steps with 4000 atoms Performance: 16.250 ns/day, 1.477 hours/ns, 188.076 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5676 | 4.5676 | 4.5676 | 0.0 | 85.91 Neigh | 0.15632 | 0.15632 | 0.15632 | 0.0 | 2.94 Comm | 0.040538 | 0.040538 | 0.040538 | 0.0 | 0.76 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.5173 | 0.5173 | 0.5173 | 0.0 | 9.73 Other | | 0.03521 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2369 ave 2369 max 2369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40650 ave 40650 max 40650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40650 Ave neighs/atom = 10.1625 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.12788950202, Press = 254.085312255458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.087 | 7.087 | 7.087 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 129.88797 129.88797 -2.7253126 -2.7253126 256.54939 256.54939 1738788.5 1738788.5 83.817704 83.817704 16000 130.62792 130.62792 -2.0209296 -2.0209296 256.61819 256.61819 2050643.6 2050643.6 72.19232 72.19232 Loop time of 4.767 on 1 procs for 1000 steps with 4000 atoms Performance: 18.125 ns/day, 1.324 hours/ns, 209.776 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0642 | 4.0642 | 4.0642 | 0.0 | 85.26 Neigh | 0.17064 | 0.17064 | 0.17064 | 0.0 | 3.58 Comm | 0.020806 | 0.020806 | 0.020806 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43656 | 0.43656 | 0.43656 | 0.0 | 9.16 Other | | 0.07475 | | | 1.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2242 ave 2242 max 2242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 34162 ave 34162 max 34162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34162 Ave neighs/atom = 8.5405 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.119945831305, Press = 238.108420762677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.108 | 7.108 | 7.108 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 130.62792 130.62792 -2.0209296 -2.0209296 256.61819 256.61819 2050643.6 2050643.6 72.19232 72.19232 17000 129.77685 129.77685 -2.1472346 -2.1472346 255.21609 255.21609 2415508.8 2415508.8 58.968063 58.968063 Loop time of 3.98835 on 1 procs for 1000 steps with 4000 atoms Performance: 21.663 ns/day, 1.108 hours/ns, 250.730 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2567 | 3.2567 | 3.2567 | 0.0 | 81.66 Neigh | 0.10546 | 0.10546 | 0.10546 | 0.0 | 2.64 Comm | 0.01819 | 0.01819 | 0.01819 | 0.0 | 0.46 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.55387 | 0.55387 | 0.55387 | 0.0 | 13.89 Other | | 0.05411 | | | 1.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2162 ave 2162 max 2162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29090 ave 29090 max 29090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29090 Ave neighs/atom = 7.2725 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.059507263514, Press = 223.761422000414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.119 | 7.119 | 7.119 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 129.77685 129.77685 -2.1472346 -2.1472346 255.21609 255.21609 2415508.8 2415508.8 58.968063 58.968063 18000 127.60469 127.60469 -1.5444137 -1.5444137 249.8477 249.8477 2844040.6 2844040.6 49.397019 49.397019 Loop time of 3.867 on 1 procs for 1000 steps with 4000 atoms Performance: 22.343 ns/day, 1.074 hours/ns, 258.598 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0591 | 3.0591 | 3.0591 | 0.0 | 79.11 Neigh | 0.19875 | 0.19875 | 0.19875 | 0.0 | 5.14 Comm | 0.058496 | 0.058496 | 0.058496 | 0.0 | 1.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.5162 | 0.5162 | 0.5162 | 0.0 | 13.35 Other | | 0.03447 | | | 0.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2048 ave 2048 max 2048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24668 ave 24668 max 24668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24668 Ave neighs/atom = 6.167 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.08074281533, Press = 210.857676452559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.131 | 7.131 | 7.131 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 127.60469 127.60469 -1.5444137 -1.5444137 249.8477 249.8477 2844040.6 2844040.6 49.397019 49.397019 19000 129.43954 129.43954 -1.0602954 -1.0602954 252.46078 252.46078 3345752.4 3345752.4 43.202235 43.202235 Loop time of 3.61747 on 1 procs for 1000 steps with 4000 atoms Performance: 23.884 ns/day, 1.005 hours/ns, 276.436 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9705 | 2.9705 | 2.9705 | 0.0 | 82.11 Neigh | 0.1579 | 0.1579 | 0.1579 | 0.0 | 4.36 Comm | 0.017866 | 0.017866 | 0.017866 | 0.0 | 0.49 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.45702 | 0.45702 | 0.45702 | 0.0 | 12.63 Other | | 0.01416 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1979 ave 1979 max 1979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20886 ave 20886 max 20886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20886 Ave neighs/atom = 5.2215 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.04940884645, Press = 199.190298962005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.158 | 7.158 | 7.158 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 129.43954 129.43954 -1.0602954 -1.0602954 252.46078 252.46078 3345752.4 3345752.4 43.202235 43.202235 20000 129.29512 129.29512 -1.1524352 -1.1524352 252.35964 252.35964 3933154.6 3933154.6 35.951377 35.951377 Loop time of 2.86621 on 1 procs for 1000 steps with 4000 atoms Performance: 30.144 ns/day, 0.796 hours/ns, 348.892 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2821 | 2.2821 | 2.2821 | 0.0 | 79.62 Neigh | 0.14019 | 0.14019 | 0.14019 | 0.0 | 4.89 Comm | 0.03701 | 0.03701 | 0.03701 | 0.0 | 1.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35588 | 0.35588 | 0.35588 | 0.0 | 12.42 Other | | 0.05102 | | | 1.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1848 ave 1848 max 1848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17870 ave 17870 max 17870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17870 Ave neighs/atom = 4.4675 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.080943808551, Press = 188.59502474234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.187 | 7.187 | 7.187 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 129.29512 129.29512 -1.1524352 -1.1524352 252.35964 252.35964 3933154.6 3933154.6 35.951377 35.951377 21000 129.42169 129.42169 -1.0265736 -1.0265736 252.36101 252.36101 4621311.2 4621311.2 30.398011 30.398011 Loop time of 2.92038 on 1 procs for 1000 steps with 4000 atoms Performance: 29.585 ns/day, 0.811 hours/ns, 342.421 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3539 | 2.3539 | 2.3539 | 0.0 | 80.60 Neigh | 0.11658 | 0.11658 | 0.11658 | 0.0 | 3.99 Comm | 0.035967 | 0.035967 | 0.035967 | 0.0 | 1.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39949 | 0.39949 | 0.39949 | 0.0 | 13.68 Other | | 0.01446 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1671 ave 1671 max 1671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14988 ave 14988 max 14988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14988 Ave neighs/atom = 3.747 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.085559078641, Press = 178.951051069742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.203 | 7.203 | 7.203 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 129.42169 129.42169 -1.0265736 -1.0265736 252.36101 252.36101 4621311.2 4621311.2 30.398011 30.398011 22000 128.25692 128.25692 -0.73599285 -0.73599285 249.54554 249.54554 5422400.6 5422400.6 26.089394 26.089394 Loop time of 2.57263 on 1 procs for 1000 steps with 4000 atoms Performance: 33.584 ns/day, 0.715 hours/ns, 388.708 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8362 | 1.8362 | 1.8362 | 0.0 | 71.38 Neigh | 0.18334 | 0.18334 | 0.18334 | 0.0 | 7.13 Comm | 0.014559 | 0.014559 | 0.014559 | 0.0 | 0.57 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.46455 | 0.46455 | 0.46455 | 0.0 | 18.06 Other | | 0.07388 | | | 2.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1581 ave 1581 max 1581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13054 ave 13054 max 13054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13054 Ave neighs/atom = 3.2635 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.960962740827, Press = 170.131354649466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.238 | 7.238 | 7.238 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 128.25692 128.25692 -0.73599285 -0.73599285 249.54554 249.54554 5422400.6 5422400.6 26.089394 26.089394 23000 129.64868 129.64868 -0.84189464 -0.84189464 252.44286 252.44286 6362351.5 6362351.5 21.917847 21.917847 Loop time of 2.4904 on 1 procs for 1000 steps with 4000 atoms Performance: 34.693 ns/day, 0.692 hours/ns, 401.542 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.722 | 1.722 | 1.722 | 0.0 | 69.14 Neigh | 0.13487 | 0.13487 | 0.13487 | 0.0 | 5.42 Comm | 0.054325 | 0.054325 | 0.054325 | 0.0 | 2.18 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.51052 | 0.51052 | 0.51052 | 0.0 | 20.50 Other | | 0.0687 | | | 2.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1523 ave 1523 max 1523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11098 ave 11098 max 11098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11098 Ave neighs/atom = 2.7745 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.910828795461, Press = 162.058478023964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.277 | 7.277 | 7.277 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 129.64868 129.64868 -0.84189464 -0.84189464 252.44286 252.44286 6362351.5 6362351.5 21.917847 21.917847 24000 130.26746 130.26746 -0.41561591 -0.41561591 252.81527 252.81527 7462791.4 7462791.4 19.062909 19.062909 Loop time of 2.33831 on 1 procs for 1000 steps with 4000 atoms Performance: 36.950 ns/day, 0.650 hours/ns, 427.660 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6966 | 1.6966 | 1.6966 | 0.0 | 72.56 Neigh | 0.16584 | 0.16584 | 0.16584 | 0.0 | 7.09 Comm | 0.034136 | 0.034136 | 0.034136 | 0.0 | 1.46 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40669 | 0.40669 | 0.40669 | 0.0 | 17.39 Other | | 0.03501 | | | 1.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1459 ave 1459 max 1459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9414 ave 9414 max 9414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9414 Ave neighs/atom = 2.3535 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.906173524943, Press = 154.645011575979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.319 | 7.319 | 7.319 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 130.26746 130.26746 -0.41561591 -0.41561591 252.81527 252.81527 7462791.4 7462791.4 19.062909 19.062909 25000 130.43184 130.43184 -0.51349811 -0.51349811 253.32264 253.32264 8752999.8 8752999.8 16.148729 16.148729 Loop time of 2.34306 on 1 procs for 1000 steps with 4000 atoms Performance: 36.875 ns/day, 0.651 hours/ns, 426.792 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6754 | 1.6754 | 1.6754 | 0.0 | 71.50 Neigh | 0.062563 | 0.062563 | 0.062563 | 0.0 | 2.67 Comm | 0.033876 | 0.033876 | 0.033876 | 0.0 | 1.45 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.54757 | 0.54757 | 0.54757 | 0.0 | 23.37 Other | | 0.02361 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1346 ave 1346 max 1346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7996 Ave neighs/atom = 1.999 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.920966998654, Press = 147.820555387838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.365 | 7.365 | 7.365 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 130.43184 130.43184 -0.51349811 -0.51349811 253.32264 253.32264 8752999.8 8752999.8 16.148729 16.148729 26000 132.31102 132.31102 -0.50750663 -0.50750663 256.94644 256.94644 10261007 10261007 13.856604 13.856604 Loop time of 2.23625 on 1 procs for 1000 steps with 4000 atoms Performance: 38.636 ns/day, 0.621 hours/ns, 447.177 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4583 | 1.4583 | 1.4583 | 0.0 | 65.21 Neigh | 0.16406 | 0.16406 | 0.16406 | 0.0 | 7.34 Comm | 0.062994 | 0.062994 | 0.062994 | 0.0 | 2.82 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.51721 | 0.51721 | 0.51721 | 0.0 | 23.13 Other | | 0.03366 | | | 1.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1250 ave 1250 max 1250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6972 ave 6972 max 6972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6972 Ave neighs/atom = 1.743 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.95235715353, Press = 141.52007938104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.416 | 7.416 | 7.416 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 132.31102 132.31102 -0.50750663 -0.50750663 256.94644 256.94644 10261007 10261007 13.856604 13.856604 27000 128.15692 128.15692 -0.43222458 -0.43222458 248.76442 248.76442 12020620 12020620 11.479388 11.479388 Loop time of 2.06205 on 1 procs for 1000 steps with 4000 atoms Performance: 41.900 ns/day, 0.573 hours/ns, 484.955 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4772 | 1.4772 | 1.4772 | 0.0 | 71.64 Neigh | 0.093382 | 0.093382 | 0.093382 | 0.0 | 4.53 Comm | 0.05381 | 0.05381 | 0.05381 | 0.0 | 2.61 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38464 | 0.38464 | 0.38464 | 0.0 | 18.65 Other | | 0.05302 | | | 2.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1177 ave 1177 max 1177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5742 ave 5742 max 5742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5742 Ave neighs/atom = 1.4355 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.928369843115, Press = 135.68803593787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.5 | 7.5 | 7.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 128.15692 128.15692 -0.43222458 -0.43222458 248.76442 248.76442 12020620 12020620 11.479388 11.479388 28000 128.21311 128.21311 -0.31182332 -0.31182332 248.64019 248.64019 14072539 14072539 9.8115195 9.8115195 Loop time of 1.90523 on 1 procs for 1000 steps with 4000 atoms Performance: 45.349 ns/day, 0.529 hours/ns, 524.871 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2375 | 1.2375 | 1.2375 | 0.0 | 64.95 Neigh | 0.10275 | 0.10275 | 0.10275 | 0.0 | 5.39 Comm | 0.031626 | 0.031626 | 0.031626 | 0.0 | 1.66 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.52106 | 0.52106 | 0.52106 | 0.0 | 27.35 Other | | 0.01228 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1088 ave 1088 max 1088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4926 ave 4926 max 4926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4926 Ave neighs/atom = 1.2315 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.899789188406, Press = 130.279981914847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.562 | 7.562 | 7.562 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 128.21311 128.21311 -0.31182332 -0.31182332 248.64019 248.64019 14072539 14072539 9.8115195 9.8115195 29000 131.15249 131.15249 -0.26520651 -0.26520651 254.23644 254.23644 16464449 16464449 8.5929556 8.5929556 Loop time of 1.81936 on 1 procs for 1000 steps with 4000 atoms Performance: 47.489 ns/day, 0.505 hours/ns, 549.645 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3013 | 1.3013 | 1.3013 | 0.0 | 71.53 Neigh | 0.12308 | 0.12308 | 0.12308 | 0.0 | 6.77 Comm | 0.031039 | 0.031039 | 0.031039 | 0.0 | 1.71 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35148 | 0.35148 | 0.35148 | 0.0 | 19.32 Other | | 0.01241 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1023 ave 1023 max 1023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4280 ave 4280 max 4280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4280 Ave neighs/atom = 1.07 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.854488007505, Press = 125.254532732272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.664 | 7.664 | 7.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 131.15249 131.15249 -0.26520651 -0.26520651 254.23644 254.23644 16464449 16464449 8.5929556 8.5929556 30000 130.89296 130.89296 -0.27321775 -0.27321775 253.74986 253.74986 19270453 19270453 7.2764317 7.2764317 Loop time of 1.81577 on 1 procs for 1000 steps with 4000 atoms Performance: 47.583 ns/day, 0.504 hours/ns, 550.731 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1728 | 1.1728 | 1.1728 | 0.0 | 64.59 Neigh | 0.18526 | 0.18526 | 0.18526 | 0.0 | 10.20 Comm | 0.0109 | 0.0109 | 0.0109 | 0.0 | 0.60 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41406 | 0.41406 | 0.41406 | 0.0 | 22.80 Other | | 0.03272 | | | 1.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 989 ave 989 max 989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3654 ave 3654 max 3654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3654 Ave neighs/atom = 0.9135 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.846188320816, Press = 120.577758296199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.738 | 7.738 | 7.738 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 130.89296 130.89296 -0.27321775 -0.27321775 253.74986 253.74986 19270453 19270453 7.2764317 7.2764317 31000 132.40335 132.40335 -0.20618214 -0.20618214 256.54213 256.54213 22550810 22550810 6.2957773 6.2957773 Loop time of 1.71185 on 1 procs for 1000 steps with 4000 atoms Performance: 50.472 ns/day, 0.476 hours/ns, 584.163 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97353 | 0.97353 | 0.97353 | 0.0 | 56.87 Neigh | 0.13894 | 0.13894 | 0.13894 | 0.0 | 8.12 Comm | 0.010789 | 0.010789 | 0.010789 | 0.0 | 0.63 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.55604 | 0.55604 | 0.55604 | 0.0 | 32.48 Other | | 0.03253 | | | 1.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 949 ave 949 max 949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3050 ave 3050 max 3050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3050 Ave neighs/atom = 0.7625 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.85715368654, Press = 116.215959862567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.86 | 7.86 | 7.86 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 132.40335 132.40335 -0.20618214 -0.20618214 256.54213 256.54213 22550810 22550810 6.2957773 6.2957773 32000 129.19851 129.19851 -0.16940903 -0.16940903 250.27102 250.27102 26385060 26385060 5.2426684 5.2426684 Loop time of 1.65921 on 1 procs for 1000 steps with 4000 atoms Performance: 52.073 ns/day, 0.461 hours/ns, 602.696 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0071 | 1.0071 | 1.0071 | 0.0 | 60.70 Neigh | 0.20895 | 0.20895 | 0.20895 | 0.0 | 12.59 Comm | 0.010942 | 0.010942 | 0.010942 | 0.0 | 0.66 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.39983 | 0.39983 | 0.39983 | 0.0 | 24.10 Other | | 0.03235 | | | 1.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 914 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2508 ave 2508 max 2508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2508 Ave neighs/atom = 0.627 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.879398699904, Press = 112.139921920045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.994 | 7.994 | 7.994 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 129.19851 129.19851 -0.16940903 -0.16940903 250.27102 250.27102 26385060 26385060 5.2426684 5.2426684 33000 129.47649 129.47649 -0.1498938 -0.1498938 250.77103 250.77103 30841467 30841467 4.499001 4.499001 Loop time of 1.35188 on 1 procs for 1000 steps with 4000 atoms Performance: 63.911 ns/day, 0.376 hours/ns, 739.709 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71492 | 0.71492 | 0.71492 | 0.0 | 52.88 Neigh | 0.13388 | 0.13388 | 0.13388 | 0.0 | 9.90 Comm | 0.010422 | 0.010422 | 0.010422 | 0.0 | 0.77 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45042 | 0.45042 | 0.45042 | 0.0 | 33.32 Other | | 0.0422 | | | 3.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 860 ave 860 max 860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2186 ave 2186 max 2186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2186 Ave neighs/atom = 0.5465 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.851488833249, Press = 108.323264931901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.141 | 8.141 | 8.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 129.47649 129.47649 -0.1498938 -0.1498938 250.77103 250.77103 30841467 30841467 4.499001 4.499001 34000 130.48125 130.48125 -0.14187275 -0.14187275 252.6993 252.6993 36059714 36059714 3.8748524 3.8748524 Loop time of 1.57649 on 1 procs for 1000 steps with 4000 atoms Performance: 54.805 ns/day, 0.438 hours/ns, 634.321 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83958 | 0.83958 | 0.83958 | 0.0 | 53.26 Neigh | 0.23996 | 0.23996 | 0.23996 | 0.0 | 15.22 Comm | 0.0098934 | 0.0098934 | 0.0098934 | 0.0 | 0.63 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43462 | 0.43462 | 0.43462 | 0.0 | 27.57 Other | | 0.0524 | | | 3.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 798 ave 798 max 798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1922 ave 1922 max 1922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1922 Ave neighs/atom = 0.4805 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.857334368144, Press = 104.745312188338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.359 | 8.359 | 8.359 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 130.48125 130.48125 -0.14187275 -0.14187275 252.6993 252.6993 36059714 36059714 3.8748524 3.8748524 35000 130.38839 130.38839 -0.12943165 -0.12943165 252.49557 252.49557 42135380 42135380 3.3089567 3.3089567 Loop time of 1.57756 on 1 procs for 1000 steps with 4000 atoms Performance: 54.768 ns/day, 0.438 hours/ns, 633.888 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83633 | 0.83633 | 0.83633 | 0.0 | 53.01 Neigh | 0.24369 | 0.24369 | 0.24369 | 0.0 | 15.45 Comm | 0.06209 | 0.06209 | 0.06209 | 0.0 | 3.94 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38303 | 0.38303 | 0.38303 | 0.0 | 24.28 Other | | 0.05238 | | | 3.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 791 ave 791 max 791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1630 ave 1630 max 1630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1630 Ave neighs/atom = 0.4075 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.834504494762, Press = 101.384338184278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.54 | 8.54 | 8.54 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 130.38839 130.38839 -0.12943165 -0.12943165 252.49557 252.49557 42135380 42135380 3.3089567 3.3089567 36000 132.56367 132.56367 -0.06526967 -0.06526967 256.57968 256.57968 49230911 49230911 2.8836447 2.8836447 Loop time of 1.45529 on 1 procs for 1000 steps with 4000 atoms Performance: 59.370 ns/day, 0.404 hours/ns, 687.149 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61287 | 0.61287 | 0.61287 | 0.0 | 42.11 Neigh | 0.21019 | 0.21019 | 0.21019 | 0.0 | 14.44 Comm | 0.0097132 | 0.0097132 | 0.0097132 | 0.0 | 0.67 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.6109 | 0.6109 | 0.6109 | 0.0 | 41.98 Other | | 0.01158 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 745 ave 745 max 745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1362 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1362 Ave neighs/atom = 0.3405 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.832385118655, Press = 98.2231339272116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.804 | 8.804 | 8.804 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 132.56367 132.56367 -0.06526967 -0.06526967 256.57968 256.57968 49230911 49230911 2.8836447 2.8836447 37000 125.77333 125.77333 -0.039532247 -0.039532247 243.39352 243.39352 57521031 57521031 2.3433223 2.3433223 Loop time of 1.46202 on 1 procs for 1000 steps with 4000 atoms Performance: 59.096 ns/day, 0.406 hours/ns, 683.986 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69293 | 0.69293 | 0.69293 | 0.0 | 47.40 Neigh | 0.2261 | 0.2261 | 0.2261 | 0.0 | 15.46 Comm | 0.029387 | 0.029387 | 0.029387 | 0.0 | 2.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48191 | 0.48191 | 0.48191 | 0.0 | 32.96 Other | | 0.03167 | | | 2.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 706 ave 706 max 706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1218 ave 1218 max 1218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1218 Ave neighs/atom = 0.3045 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.829808765172, Press = 95.2451490410557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.097 | 9.097 | 9.097 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 125.77333 125.77333 -0.039532247 -0.039532247 243.39352 243.39352 57521031 57521031 2.3433223 2.3433223 38000 127.50287 127.50287 -0.092825048 -0.092825048 246.84253 246.84253 67152143 67152143 2.0277939 2.0277939 Loop time of 1.43991 on 1 procs for 1000 steps with 4000 atoms Performance: 60.004 ns/day, 0.400 hours/ns, 694.489 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78102 | 0.78102 | 0.78102 | 0.0 | 54.24 Neigh | 0.13734 | 0.13734 | 0.13734 | 0.0 | 9.54 Comm | 0.009279 | 0.009279 | 0.009279 | 0.0 | 0.64 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.50122 | 0.50122 | 0.50122 | 0.0 | 34.81 Other | | 0.01101 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 643 ave 643 max 643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1104 ave 1104 max 1104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1104 Ave neighs/atom = 0.276 Neighbor list builds = 44 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.797941893673, Press = 92.4353849612354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.42 | 9.42 | 9.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 127.50287 127.50287 -0.092825048 -0.092825048 246.84253 246.84253 67152143 67152143 2.0277939 2.0277939 39000 131.24636 131.24636 -0.07496151 -0.07496151 254.05 254.05 78409879 78409879 1.7887147 1.7887147 Loop time of 1.19221 on 1 procs for 1000 steps with 4000 atoms Performance: 72.470 ns/day, 0.331 hours/ns, 838.777 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59354 | 0.59354 | 0.59354 | 0.0 | 49.78 Neigh | 0.1794 | 0.1794 | 0.1794 | 0.0 | 15.05 Comm | 0.0099821 | 0.0099821 | 0.0099821 | 0.0 | 0.84 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.34747 | 0.34747 | 0.34747 | 0.0 | 29.14 Other | | 0.06178 | | | 5.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 590 ave 590 max 590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 940 ave 940 max 940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940 Ave neighs/atom = 0.235 Neighbor list builds = 46 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 78409878.9755569 A^3 has become larger than 74353279.4273218 A^3. Aborting calculation. Total wall time: 0:05:48