# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.400107890367508*${_u_distance} variable latticeconst_converted equal 6.400107890367508*1 lattice fcc ${latticeconst_converted} lattice fcc 6.40010789036751 Lattice spacing in x,y,z = 6.4001079 6.4001079 6.4001079 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (64.001079 64.001079 64.001079) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (64.001079 64.001079 64.001079) create_atoms CPU = 0.001 seconds variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim interactions Ni #=== BEGIN kim interactions ================================== pair_style kim EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1127) pair_coeff * * Ni #=== END kim interactions ==================================== mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 262157.257791855 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 262157.257791855/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 262157.257791855/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 262157.257791855/(1*1*${_u_distance}) variable V0_metal equal 262157.257791855/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 262157.257791855*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 262157.257791855 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 0.01*${_u_time} variable Tdamp_converted equal 0.01*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 0.1*${_u_time} variable Pdamp_converted equal 0.1*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 0.01 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.01 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.01 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.01 iso 0 0 0.1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 1000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 1000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 1000 # 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 - 1.0" variable T_up equal "333.15 + 1.0" variable P_low equal "0.0 - 5.0" variable P_up equal "0.0 + 5.0" # 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 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 @Article{tadmor:elliott:2011, author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker}, title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels}, journal = {{JOM}}, year = 2011, volume = 63, number = 17, pages = {17}, doi = {10.1007/s11837-011-0102-6} } - OpenKIM potential: https://openkim.org/cite/MO_128037485276_003#item-citation CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.143 | 4.143 | 4.143 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16114.119 -16114.119 -16286.328 -16286.328 333.15 333.15 262157.26 262157.26 334355.1 334355.1 1000 -14464.545 -14464.545 -14633.58 -14633.58 327.00988 327.00988 921930.51 921930.51 278.22691 278.22691 Loop time of 2.63031 on 1 procs for 1000 steps with 4000 atoms Performance: 32.848 ns/day, 0.731 hours/ns, 380.183 timesteps/s, 1.521 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1872 | 2.1872 | 2.1872 | 0.0 | 83.15 Neigh | 0.29626 | 0.29626 | 0.29626 | 0.0 | 11.26 Comm | 0.017924 | 0.017924 | 0.017924 | 0.0 | 0.68 Output | 5.4102e-05 | 5.4102e-05 | 5.4102e-05 | 0.0 | 0.00 Modify | 0.11813 | 0.11813 | 0.11813 | 0.0 | 4.49 Other | | 0.01078 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2730 ave 2730 max 2730 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: 54230 ave 54230 max 54230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54230 Ave neighs/atom = 13.5575 Neighbor list builds = 54 Dangerous builds = 6 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.128073043475, Press = 293.497100263781 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.413 | 3.413 | 3.413 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -14464.545 -14464.545 -14633.58 -14633.58 327.00988 327.00988 921930.51 921930.51 278.22691 278.22691 2000 -14441.082 -14441.082 -14613.285 -14613.285 333.13869 333.13869 1752721.7 1752721.7 117.65684 117.65684 Loop time of 1.53085 on 1 procs for 1000 steps with 4000 atoms Performance: 56.439 ns/day, 0.425 hours/ns, 653.230 timesteps/s, 2.613 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2233 | 1.2233 | 1.2233 | 0.0 | 79.91 Neigh | 0.16359 | 0.16359 | 0.16359 | 0.0 | 10.69 Comm | 0.013039 | 0.013039 | 0.013039 | 0.0 | 0.85 Output | 3.6388e-05 | 3.6388e-05 | 3.6388e-05 | 0.0 | 0.00 Modify | 0.12094 | 0.12094 | 0.12094 | 0.0 | 7.90 Other | | 0.01 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2113 ave 2113 max 2113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29226 ave 29226 max 29226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29226 Ave neighs/atom = 7.3065 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.689350436346, Press = 188.33647850105 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 26 26 26 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.455 | 3.455 | 3.455 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -14441.082 -14441.082 -14613.285 -14613.285 333.13869 333.13869 1752721.7 1752721.7 117.65684 117.65684 3000 -14431.199 -14431.199 -14604.204 -14604.204 334.69034 334.69034 3257671 3257671 57.010266 57.010266 Loop time of 1.09191 on 1 procs for 1000 steps with 4000 atoms Performance: 79.127 ns/day, 0.303 hours/ns, 915.824 timesteps/s, 3.663 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82906 | 0.82906 | 0.82906 | 0.0 | 75.93 Neigh | 0.12085 | 0.12085 | 0.12085 | 0.0 | 11.07 Comm | 0.011222 | 0.011222 | 0.011222 | 0.0 | 1.03 Output | 3.9764e-05 | 3.9764e-05 | 3.9764e-05 | 0.0 | 0.00 Modify | 0.1208 | 0.1208 | 0.1208 | 0.0 | 11.06 Other | | 0.009949 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1692 ave 1692 max 1692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15958 ave 15958 max 15958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15958 Ave neighs/atom = 3.9895 Neighbor list builds = 49 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.916428865902, Press = 139.011759121227 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 32 32 32 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.531 | 3.531 | 3.531 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -14431.199 -14431.199 -14604.204 -14604.204 334.69034 334.69034 3257671 3257671 57.010266 57.010266 4000 -14424.583 -14424.583 -14598.739 -14598.739 336.91716 336.91716 5869922.1 5869922.1 32.396672 32.396672 Loop time of 0.883149 on 1 procs for 1000 steps with 4000 atoms Performance: 97.832 ns/day, 0.245 hours/ns, 1132.312 timesteps/s, 4.529 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63922 | 0.63922 | 0.63922 | 0.0 | 72.38 Neigh | 0.1027 | 0.1027 | 0.1027 | 0.0 | 11.63 Comm | 0.0099316 | 0.0099316 | 0.0099316 | 0.0 | 1.12 Output | 6.3048e-05 | 6.3048e-05 | 6.3048e-05 | 0.0 | 0.01 Modify | 0.12116 | 0.12116 | 0.12116 | 0.0 | 13.72 Other | | 0.01007 | | | 1.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1378 ave 1378 max 1378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9528 ave 9528 max 9528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9528 Ave neighs/atom = 2.382 Neighbor list builds = 56 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.97803328102, Press = 107.706872493818 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 39 39 39 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.66 | 3.66 | 3.66 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -14424.583 -14424.583 -14598.739 -14598.739 336.91716 336.91716 5869922.1 5869922.1 32.396672 32.396672 5000 -14423.076 -14423.076 -14596.019 -14596.019 334.56943 334.56943 10566625 10566625 17.210472 17.210472 Loop time of 0.781709 on 1 procs for 1000 steps with 4000 atoms Performance: 110.527 ns/day, 0.217 hours/ns, 1279.249 timesteps/s, 5.117 Matom-step/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53696 | 0.53696 | 0.53696 | 0.0 | 68.69 Neigh | 0.10367 | 0.10367 | 0.10367 | 0.0 | 13.26 Comm | 0.0092682 | 0.0092682 | 0.0092682 | 0.0 | 1.19 Output | 4.3892e-05 | 4.3892e-05 | 4.3892e-05 | 0.0 | 0.01 Modify | 0.12167 | 0.12167 | 0.12167 | 0.0 | 15.56 Other | | 0.0101 | | | 1.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1145 ave 1145 max 1145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5620 ave 5620 max 5620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5620 Ave neighs/atom = 1.405 Neighbor list builds = 68 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.017589161534, Press = 87.0267265411927 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 48 48 48 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.902 | 3.902 | 3.902 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -14423.076 -14423.076 -14596.019 -14596.019 334.56943 334.56943 10566625 10566625 17.210472 17.210472 6000 -14417.824 -14417.824 -14593.913 -14593.913 340.65566 340.65566 19059658 19059658 9.4306261 9.4306261 Loop time of 0.72461 on 1 procs for 1000 steps with 4000 atoms Performance: 119.237 ns/day, 0.201 hours/ns, 1380.054 timesteps/s, 5.520 Matom-step/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47339 | 0.47339 | 0.47339 | 0.0 | 65.33 Neigh | 0.11077 | 0.11077 | 0.11077 | 0.0 | 15.29 Comm | 0.0089791 | 0.0089791 | 0.0089791 | 0.0 | 1.24 Output | 4.0065e-05 | 4.0065e-05 | 4.0065e-05 | 0.0 | 0.01 Modify | 0.12113 | 0.12113 | 0.12113 | 0.0 | 16.72 Other | | 0.0103 | | | 1.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 947 ave 947 max 947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3236 ave 3236 max 3236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3236 Ave neighs/atom = 0.809 Neighbor list builds = 82 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.003257873174, Press = 72.4475423058489 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 58 58 58 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.286 | 4.286 | 4.286 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -14417.824 -14417.824 -14593.913 -14593.913 340.65566 340.65566 19059658 19059658 9.4306261 9.4306261 7000 -14422.516 -14422.516 -14592.789 -14592.789 329.4051 329.4051 34379066 34379066 5.1146079 5.1146079 Loop time of 0.714801 on 1 procs for 1000 steps with 4000 atoms Performance: 120.873 ns/day, 0.199 hours/ns, 1398.991 timesteps/s, 5.596 Matom-step/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43799 | 0.43799 | 0.43799 | 0.0 | 61.27 Neigh | 0.13324 | 0.13324 | 0.13324 | 0.0 | 18.64 Comm | 0.0087512 | 0.0087512 | 0.0087512 | 0.0 | 1.22 Output | 9.8826e-05 | 9.8826e-05 | 9.8826e-05 | 0.0 | 0.01 Modify | 0.12411 | 0.12411 | 0.12411 | 0.0 | 17.36 Other | | 0.01062 | | | 1.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 804 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2020 ave 2020 max 2020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2020 Ave neighs/atom = 0.505 Neighbor list builds = 96 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.948102920911, Press = 61.7212952789542 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 71 71 71 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.006 | 5.006 | 5.006 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -14422.516 -14422.516 -14592.789 -14592.789 329.4051 329.4051 34379066 34379066 5.1146079 5.1146079 8000 -14418.426 -14418.426 -14592.256 -14592.256 336.28583 336.28583 62244400 62244400 2.940605 2.940605 Loop time of 0.727505 on 1 procs for 1000 steps with 4000 atoms Performance: 118.762 ns/day, 0.202 hours/ns, 1374.561 timesteps/s, 5.498 Matom-step/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40865 | 0.40865 | 0.40865 | 0.0 | 56.17 Neigh | 0.17501 | 0.17501 | 0.17501 | 0.0 | 24.06 Comm | 0.0094457 | 0.0094457 | 0.0094457 | 0.0 | 1.30 Output | 5.1396e-05 | 5.1396e-05 | 5.1396e-05 | 0.0 | 0.01 Modify | 0.12338 | 0.12338 | 0.12338 | 0.0 | 16.96 Other | | 0.01097 | | | 1.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1204 ave 1204 max 1204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1204 Ave neighs/atom = 0.301 Neighbor list builds = 117 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.933954611025, Press = 53.5767630563196 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 86 86 86 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.205 | 6.205 | 6.205 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -14418.426 -14418.426 -14592.256 -14592.256 336.28583 336.28583 62244400 62244400 2.940605 2.940605 9000 -14420.423 -14420.423 -14591.508 -14591.508 330.97578 330.97578 1.1308138e+08 1.1308138e+08 1.5724518 1.5724518 Loop time of 0.758074 on 1 procs for 1000 steps with 4000 atoms Performance: 113.973 ns/day, 0.211 hours/ns, 1319.133 timesteps/s, 5.277 Matom-step/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37435 | 0.37435 | 0.37435 | 0.0 | 49.38 Neigh | 0.24031 | 0.24031 | 0.24031 | 0.0 | 31.70 Comm | 0.0092919 | 0.0092919 | 0.0092919 | 0.0 | 1.23 Output | 4.264e-05 | 4.264e-05 | 4.264e-05 | 0.0 | 0.01 Modify | 0.12288 | 0.12288 | 0.12288 | 0.0 | 16.21 Other | | 0.0112 | | | 1.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 530 ave 530 max 530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 770 ave 770 max 770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770 Ave neighs/atom = 0.1925 Neighbor list builds = 137 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.936167005233, Press = 47.2297397953406 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 105 105 105 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.406 | 8.406 | 8.406 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -14420.423 -14420.423 -14591.508 -14591.508 330.97578 330.97578 1.1308138e+08 1.1308138e+08 1.5724518 1.5724518 10000 -14414.756 -14414.756 -14591.339 -14591.339 341.61332 341.61332 2.0642891e+08 2.0642891e+08 0.89829981 0.89829981 Loop time of 0.891116 on 1 procs for 1000 steps with 4000 atoms Performance: 96.957 ns/day, 0.248 hours/ns, 1122.188 timesteps/s, 4.489 Matom-step/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35989 | 0.35989 | 0.35989 | 0.0 | 40.39 Neigh | 0.38401 | 0.38401 | 0.38401 | 0.0 | 43.09 Comm | 0.0098632 | 0.0098632 | 0.0098632 | 0.0 | 1.11 Output | 4.6117e-05 | 4.6117e-05 | 4.6117e-05 | 0.0 | 0.01 Modify | 0.12527 | 0.12527 | 0.12527 | 0.0 | 14.06 Other | | 0.01203 | | | 1.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 429 ave 429 max 429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462 ave 462 max 462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462 Ave neighs/atom = 0.1155 Neighbor list builds = 167 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.959767036647, Press = 42.1715712129253 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 128 128 128 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 12.3 | 12.3 | 12.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -14414.756 -14414.756 -14591.339 -14591.339 341.61332 341.61332 2.0642891e+08 2.0642891e+08 0.89829981 0.89829981 11000 -14413.082 -14413.082 -14591.075 -14591.075 344.33859 344.33859 3.7719639e+08 3.7719639e+08 0.49912094 0.49912094 Loop time of 1.35656 on 1 procs for 1000 steps with 4000 atoms Performance: 63.690 ns/day, 0.377 hours/ns, 737.159 timesteps/s, 2.949 Matom-step/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35623 | 0.35623 | 0.35623 | 0.0 | 26.26 Neigh | 0.83189 | 0.83189 | 0.83189 | 0.0 | 61.32 Comm | 0.011594 | 0.011594 | 0.011594 | 0.0 | 0.85 Output | 4.6808e-05 | 4.6808e-05 | 4.6808e-05 | 0.0 | 0.00 Modify | 0.14148 | 0.14148 | 0.14148 | 0.0 | 10.43 Other | | 0.01532 | | | 1.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 345 ave 345 max 345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 290 ave 290 max 290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 290 Ave neighs/atom = 0.0725 Neighbor list builds = 200 Dangerous builds = 0 if "${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 377196394.294762 A^3 has become larger than 262157257.791855 A^3. Aborting calculation. Total wall time: 0:00:12