Loading doc/src/pair_atm.txt +80 −0 Changes for doc/src/pair_atm.txt: 80 added lines, 0 removed lines. Original line number Diff line number Diff line Loading @@ -21,10 +21,14 @@ pair_coeff * * * 0.072 :pre pair_style hybrid/overlay lj/cut 6.5 atm 2.5 pair_coeff * * lj/cut 1.0 1.0 <<<<<<< HEAD pair_coeff 1 1 atm 1 0.064 pair_coeff 1 1 atm 2 0.080 pair_coeff 1 2 atm 2 0.100 pair_coeff 2 2 atm 2 0.125 :pre ======= pair_coeff * * atm * 0.072 :pre >>>>>>> 75ec0a6a990ae6eec59ca7fa80c8cff14d561495 [Description:] Loading @@ -33,6 +37,7 @@ potential for the energy E of a system of atoms as :c,image(Eqs/pair_atm.jpg) <<<<<<< HEAD where nu is the three-body interaction strength, and the distances between pairs of atoms r12, r23 and r31 and the angles gamma1, gamma2 and gamma3 Loading @@ -42,11 +47,18 @@ are shown at the diagram: There is no \"central\" atom, the interaction is symmetric with respect to permutation of atom types. ======= where r12, r23 and r31 are the distances between pairs of atoms, gamma1 is the angle ???, gamma2 is the angle ???, gamma3 is the angle ???, and nu is the three-body interaction strength. A diagram of the 3 atoms might help here. >>>>>>> 75ec0a6a990ae6eec59ca7fa80c8cff14d561495 The {atm} potential is typically used in combination with a two-body potential using the "pair_style hybrid/overlay"_pair_hybrid.html command as in the example above. <<<<<<< HEAD The potential is calculated if all three atoms are in the "neighbor list"_neighbor.html and the distances between atoms satisfy r12 r23 r31 > cutoff^3. Loading Loading @@ -78,6 +90,57 @@ pair_coeff 2 1 1 nu :pre Thus, to specify all ATM interactions between two atom types (eg 1 and 2) it is sufficient to provide four pair_coeff commands, eg: ======= -------------------- The rest of this section needs some work to make things more clear. You need to explain exactly how the cutoff is used. I don't think this is true: The calculations are not undertaken if the distances between atoms satisfy r12 r23 r31 > cutoff^3. If r12 > cutoff+skin, then that pair of atoms is not in the neighbor list, regardless of what r23 and r31 are, so how can it be computed? What does this line mean? Virtual cutoff distance based on a user defined tolerance tol is not used. You must explain exactly what the user needs to put in the input script to model single element and multi-element systems. You refer to an ATM potential file, but I don't think there is such a thing. There is no code in pair_atm.cpp that reads a file. Isn't it all pair_coeff commands? In LAMMPS lingo, potential files are the files in the potentials dir. There is no such thing for ATM, right? What is the geometry of i,j,k interactions - you don't explain it. Which one is the central atom? You say all the K values for a particular I,J must be specified. I don't see where the code checks for this. This is the way to word the explation of the per-pair values required: The following coefficients must be defined for each pair of atoms types via the "pair_coeff"_pair_coeff.html command as in the examples above, or in the restart files read by the "read_restart"_read_restart.html commands: ?? explain what K is and what are the allowed values nu (energy/distance^9 units) :ul Again: what file are you talking about? The Axilrod-Teller-Muto potential file must contain entries for all the elements listed in the pair_coeff command. It can also contain entries for additional elements not being used in a particular simulation; LAMMPS ignores those entries. >>>>>>> 75ec0a6a990ae6eec59ca7fa80c8cff14d561495 pair_coeff 1 1 1 nu1 pair_coeff 1 1 2 nu2 Loading Loading @@ -121,6 +184,19 @@ no requirement to supply the values of nu for all triplets. -------------------- I think a better syntax for the pair coeff command might be this: pair_coeff I J v1 v2 ... vN when 1,2,...N are the number of atom types defined. Then there be one pair_coeff command for each type pair, the same syntax as all other potentials in LAMMPS use. Note that you refer to "elements", but the pair coeff command knows nothing about elements. Only atom types. There could be 10 atom types that all map to the same chemical element. :line [Mixing, shift, table, tail correction, restart, rRESPA info]: Loading Loading @@ -155,4 +231,8 @@ LAMMPS"_Section_start.html#start_3 section for more info. :link(Axilrod) [(Axilrod)] Axilrod and Teller, J Chem Phys, 11, 299 (1943); <<<<<<< HEAD Muto, Nippon Sugaku-Buturigakkwaishi 17, 629 (1943). ======= Muto, Nippon, Sugaku, Butsuri, Gakkwaishi 17, 629 (1943). >>>>>>> 75ec0a6a990ae6eec59ca7fa80c8cff14d561495 examples/README +1 −0 Changes for examples/README: 1 added line, 0 removed lines. Original line number Diff line number Diff line Loading @@ -59,6 +59,7 @@ sub-directories: accelerate: use of all the various accelerator packages airebo: polyethylene with AIREBO potential atm: Axilrod-Teller-Muto potential balance: dynamic load balancing, 2d system body: body particles, 2d system cmap: CMAP 5-body contributions to CHARMM force field Loading examples/in.atm→examples/atm/in.atm +4 −2 Changes for examples/atm/in.atm: 4 added lines, 2 removed lines. Original line number Diff line number Diff line # Axilrod-Teller-Muto potential example variable x index 1 variable y index 1 variable z index 1 Loading @@ -24,6 +26,6 @@ velocity all create 1.033 12345678 loop geom fix 1 all nvt temp 1.033 1.033 0.05 timestep 0.002 thermo 1 thermo 5 run 50 run 25 examples/atm/log.9Jul18.atm.g++.1 0 → 100644 +100 −0 Changes for examples/atm/log.9Jul18.atm.g++.1: 100 added lines, 0 removed lines. Original line number Diff line number Diff line LAMMPS (29 Jun 2018) # Axilrod-Teller-Muto potential example variable x index 1 variable y index 1 variable z index 1 variable xx equal 10*$x variable xx equal 10*1 variable yy equal 10*$y variable yy equal 10*1 variable zz equal 10*$z variable zz equal 10*1 units lj atom_style atomic lattice fcc 0.65 Lattice spacing in x,y,z = 1.83252 1.83252 1.83252 region box block 0 ${xx} 0 ${yy} 0 ${zz} region box block 0 10 0 ${yy} 0 ${zz} region box block 0 10 0 10 0 ${zz} region box block 0 10 0 10 0 10 create_box 1 box Created orthogonal box = (0 0 0) to (18.3252 18.3252 18.3252) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms Time spent = 0.00120211 secs pair_style hybrid/overlay lj/cut 4.5 atm 2.5 pair_coeff * * lj/cut 1.0 1.0 pair_coeff * * atm * 0.072 mass * 1.0 velocity all create 1.033 12345678 loop geom fix 1 all nvt temp 1.033 1.033 0.05 timestep 0.002 thermo 5 run 25 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.8 ghost atom cutoff = 4.8 binsize = 2.4, bins = 8 8 8 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair lj/cut, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (2) pair atm, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.033 -4.5929584 0 -3.0438458 -3.6506231 5 1.0335109 -4.5924034 0 -3.0425247 -3.6376817 10 1.0347484 -4.5941952 0 -3.0424606 -3.6032204 15 1.0357954 -4.5962409 0 -3.0429363 -3.5421887 20 1.0350606 -4.595891 0 -3.0436883 -3.4478779 25 1.0301813 -4.5896962 0 -3.0448107 -3.3111695 Loop time of 34.5602 on 1 procs for 25 steps with 4000 atoms Performance: 124.999 tau/day, 0.723 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.556 | 34.556 | 34.556 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001323 | 0.001323 | 0.001323 | 0.0 | 0.00 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.0016184 | 0.0016184 | 0.0016184 | 0.0 | 0.00 Other | | 0.0006311 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 640000 ave 640000 max 640000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.28e+06 ave 1.28e+06 max 1.28e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280000 Ave neighs/atom = 320 Neighbor list builds = 0 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:36 examples/atm/log.9Jul18.atm.g++.4 0 → 100644 +100 −0 Changes for examples/atm/log.9Jul18.atm.g++.4: 100 added lines, 0 removed lines. Original line number Diff line number Diff line LAMMPS (29 Jun 2018) # Axilrod-Teller-Muto potential example variable x index 1 variable y index 1 variable z index 1 variable xx equal 10*$x variable xx equal 10*1 variable yy equal 10*$y variable yy equal 10*1 variable zz equal 10*$z variable zz equal 10*1 units lj atom_style atomic lattice fcc 0.65 Lattice spacing in x,y,z = 1.83252 1.83252 1.83252 region box block 0 ${xx} 0 ${yy} 0 ${zz} region box block 0 10 0 ${yy} 0 ${zz} region box block 0 10 0 10 0 ${zz} region box block 0 10 0 10 0 10 create_box 1 box Created orthogonal box = (0 0 0) to (18.3252 18.3252 18.3252) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 4000 atoms Time spent = 0.000735998 secs pair_style hybrid/overlay lj/cut 4.5 atm 2.5 pair_coeff * * lj/cut 1.0 1.0 pair_coeff * * atm * 0.072 mass * 1.0 velocity all create 1.033 12345678 loop geom fix 1 all nvt temp 1.033 1.033 0.05 timestep 0.002 thermo 5 run 25 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.8 ghost atom cutoff = 4.8 binsize = 2.4, bins = 8 8 8 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair lj/cut, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (2) pair atm, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.532 | 5.532 | 5.532 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.033 -4.5929584 0 -3.0438458 -3.6506231 5 1.0335109 -4.5924034 0 -3.0425247 -3.6376817 10 1.0347484 -4.5941952 0 -3.0424606 -3.6032204 15 1.0357954 -4.5962409 0 -3.0429363 -3.5421887 20 1.0350606 -4.595891 0 -3.0436883 -3.4478779 25 1.0301813 -4.5896962 0 -3.0448107 -3.3111695 Loop time of 10.061 on 4 procs for 25 steps with 4000 atoms Performance: 429.382 tau/day, 2.485 timesteps/s 100.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8393 | 9.9439 | 10.008 | 2.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052154 | 0.11613 | 0.22077 | 18.7 | 1.15 Output | 7.2241e-05 | 8.2552e-05 | 0.00011158 | 0.0 | 0.00 Modify | 0.00053763 | 0.00055265 | 0.00056624 | 0.0 | 0.01 Other | | 0.0002971 | | | 0.00 Nlocal: 1000 ave 1000 max 1000 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 5835 ave 5835 max 5835 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 160000 ave 160000 max 160000 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 320000 ave 320000 max 320000 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280000 Ave neighs/atom = 320 Neighbor list builds = 0 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:10 Loading
doc/src/pair_atm.txt +80 −0 Changes for doc/src/pair_atm.txt: 80 added lines, 0 removed lines. Original line number Diff line number Diff line Loading @@ -21,10 +21,14 @@ pair_coeff * * * 0.072 :pre pair_style hybrid/overlay lj/cut 6.5 atm 2.5 pair_coeff * * lj/cut 1.0 1.0 <<<<<<< HEAD pair_coeff 1 1 atm 1 0.064 pair_coeff 1 1 atm 2 0.080 pair_coeff 1 2 atm 2 0.100 pair_coeff 2 2 atm 2 0.125 :pre ======= pair_coeff * * atm * 0.072 :pre >>>>>>> 75ec0a6a990ae6eec59ca7fa80c8cff14d561495 [Description:] Loading @@ -33,6 +37,7 @@ potential for the energy E of a system of atoms as :c,image(Eqs/pair_atm.jpg) <<<<<<< HEAD where nu is the three-body interaction strength, and the distances between pairs of atoms r12, r23 and r31 and the angles gamma1, gamma2 and gamma3 Loading @@ -42,11 +47,18 @@ are shown at the diagram: There is no \"central\" atom, the interaction is symmetric with respect to permutation of atom types. ======= where r12, r23 and r31 are the distances between pairs of atoms, gamma1 is the angle ???, gamma2 is the angle ???, gamma3 is the angle ???, and nu is the three-body interaction strength. A diagram of the 3 atoms might help here. >>>>>>> 75ec0a6a990ae6eec59ca7fa80c8cff14d561495 The {atm} potential is typically used in combination with a two-body potential using the "pair_style hybrid/overlay"_pair_hybrid.html command as in the example above. <<<<<<< HEAD The potential is calculated if all three atoms are in the "neighbor list"_neighbor.html and the distances between atoms satisfy r12 r23 r31 > cutoff^3. Loading Loading @@ -78,6 +90,57 @@ pair_coeff 2 1 1 nu :pre Thus, to specify all ATM interactions between two atom types (eg 1 and 2) it is sufficient to provide four pair_coeff commands, eg: ======= -------------------- The rest of this section needs some work to make things more clear. You need to explain exactly how the cutoff is used. I don't think this is true: The calculations are not undertaken if the distances between atoms satisfy r12 r23 r31 > cutoff^3. If r12 > cutoff+skin, then that pair of atoms is not in the neighbor list, regardless of what r23 and r31 are, so how can it be computed? What does this line mean? Virtual cutoff distance based on a user defined tolerance tol is not used. You must explain exactly what the user needs to put in the input script to model single element and multi-element systems. You refer to an ATM potential file, but I don't think there is such a thing. There is no code in pair_atm.cpp that reads a file. Isn't it all pair_coeff commands? In LAMMPS lingo, potential files are the files in the potentials dir. There is no such thing for ATM, right? What is the geometry of i,j,k interactions - you don't explain it. Which one is the central atom? You say all the K values for a particular I,J must be specified. I don't see where the code checks for this. This is the way to word the explation of the per-pair values required: The following coefficients must be defined for each pair of atoms types via the "pair_coeff"_pair_coeff.html command as in the examples above, or in the restart files read by the "read_restart"_read_restart.html commands: ?? explain what K is and what are the allowed values nu (energy/distance^9 units) :ul Again: what file are you talking about? The Axilrod-Teller-Muto potential file must contain entries for all the elements listed in the pair_coeff command. It can also contain entries for additional elements not being used in a particular simulation; LAMMPS ignores those entries. >>>>>>> 75ec0a6a990ae6eec59ca7fa80c8cff14d561495 pair_coeff 1 1 1 nu1 pair_coeff 1 1 2 nu2 Loading Loading @@ -121,6 +184,19 @@ no requirement to supply the values of nu for all triplets. -------------------- I think a better syntax for the pair coeff command might be this: pair_coeff I J v1 v2 ... vN when 1,2,...N are the number of atom types defined. Then there be one pair_coeff command for each type pair, the same syntax as all other potentials in LAMMPS use. Note that you refer to "elements", but the pair coeff command knows nothing about elements. Only atom types. There could be 10 atom types that all map to the same chemical element. :line [Mixing, shift, table, tail correction, restart, rRESPA info]: Loading Loading @@ -155,4 +231,8 @@ LAMMPS"_Section_start.html#start_3 section for more info. :link(Axilrod) [(Axilrod)] Axilrod and Teller, J Chem Phys, 11, 299 (1943); <<<<<<< HEAD Muto, Nippon Sugaku-Buturigakkwaishi 17, 629 (1943). ======= Muto, Nippon, Sugaku, Butsuri, Gakkwaishi 17, 629 (1943). >>>>>>> 75ec0a6a990ae6eec59ca7fa80c8cff14d561495
examples/README +1 −0 Changes for examples/README: 1 added line, 0 removed lines. Original line number Diff line number Diff line Loading @@ -59,6 +59,7 @@ sub-directories: accelerate: use of all the various accelerator packages airebo: polyethylene with AIREBO potential atm: Axilrod-Teller-Muto potential balance: dynamic load balancing, 2d system body: body particles, 2d system cmap: CMAP 5-body contributions to CHARMM force field Loading
examples/in.atm→examples/atm/in.atm +4 −2 Changes for examples/atm/in.atm: 4 added lines, 2 removed lines. Original line number Diff line number Diff line # Axilrod-Teller-Muto potential example variable x index 1 variable y index 1 variable z index 1 Loading @@ -24,6 +26,6 @@ velocity all create 1.033 12345678 loop geom fix 1 all nvt temp 1.033 1.033 0.05 timestep 0.002 thermo 1 thermo 5 run 50 run 25
examples/atm/log.9Jul18.atm.g++.1 0 → 100644 +100 −0 Changes for examples/atm/log.9Jul18.atm.g++.1: 100 added lines, 0 removed lines. Original line number Diff line number Diff line LAMMPS (29 Jun 2018) # Axilrod-Teller-Muto potential example variable x index 1 variable y index 1 variable z index 1 variable xx equal 10*$x variable xx equal 10*1 variable yy equal 10*$y variable yy equal 10*1 variable zz equal 10*$z variable zz equal 10*1 units lj atom_style atomic lattice fcc 0.65 Lattice spacing in x,y,z = 1.83252 1.83252 1.83252 region box block 0 ${xx} 0 ${yy} 0 ${zz} region box block 0 10 0 ${yy} 0 ${zz} region box block 0 10 0 10 0 ${zz} region box block 0 10 0 10 0 10 create_box 1 box Created orthogonal box = (0 0 0) to (18.3252 18.3252 18.3252) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms Time spent = 0.00120211 secs pair_style hybrid/overlay lj/cut 4.5 atm 2.5 pair_coeff * * lj/cut 1.0 1.0 pair_coeff * * atm * 0.072 mass * 1.0 velocity all create 1.033 12345678 loop geom fix 1 all nvt temp 1.033 1.033 0.05 timestep 0.002 thermo 5 run 25 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.8 ghost atom cutoff = 4.8 binsize = 2.4, bins = 8 8 8 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair lj/cut, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (2) pair atm, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 11.47 | 11.47 | 11.47 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.033 -4.5929584 0 -3.0438458 -3.6506231 5 1.0335109 -4.5924034 0 -3.0425247 -3.6376817 10 1.0347484 -4.5941952 0 -3.0424606 -3.6032204 15 1.0357954 -4.5962409 0 -3.0429363 -3.5421887 20 1.0350606 -4.595891 0 -3.0436883 -3.4478779 25 1.0301813 -4.5896962 0 -3.0448107 -3.3111695 Loop time of 34.5602 on 1 procs for 25 steps with 4000 atoms Performance: 124.999 tau/day, 0.723 timesteps/s 100.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.556 | 34.556 | 34.556 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001323 | 0.001323 | 0.001323 | 0.0 | 0.00 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.00 Modify | 0.0016184 | 0.0016184 | 0.0016184 | 0.0 | 0.00 Other | | 0.0006311 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 640000 ave 640000 max 640000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.28e+06 ave 1.28e+06 max 1.28e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280000 Ave neighs/atom = 320 Neighbor list builds = 0 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:36
examples/atm/log.9Jul18.atm.g++.4 0 → 100644 +100 −0 Changes for examples/atm/log.9Jul18.atm.g++.4: 100 added lines, 0 removed lines. Original line number Diff line number Diff line LAMMPS (29 Jun 2018) # Axilrod-Teller-Muto potential example variable x index 1 variable y index 1 variable z index 1 variable xx equal 10*$x variable xx equal 10*1 variable yy equal 10*$y variable yy equal 10*1 variable zz equal 10*$z variable zz equal 10*1 units lj atom_style atomic lattice fcc 0.65 Lattice spacing in x,y,z = 1.83252 1.83252 1.83252 region box block 0 ${xx} 0 ${yy} 0 ${zz} region box block 0 10 0 ${yy} 0 ${zz} region box block 0 10 0 10 0 ${zz} region box block 0 10 0 10 0 10 create_box 1 box Created orthogonal box = (0 0 0) to (18.3252 18.3252 18.3252) 1 by 2 by 2 MPI processor grid create_atoms 1 box Created 4000 atoms Time spent = 0.000735998 secs pair_style hybrid/overlay lj/cut 4.5 atm 2.5 pair_coeff * * lj/cut 1.0 1.0 pair_coeff * * atm * 0.072 mass * 1.0 velocity all create 1.033 12345678 loop geom fix 1 all nvt temp 1.033 1.033 0.05 timestep 0.002 thermo 5 run 25 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.8 ghost atom cutoff = 4.8 binsize = 2.4, bins = 8 8 8 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair lj/cut, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (2) pair atm, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.532 | 5.532 | 5.532 Mbytes Step Temp E_pair E_mol TotEng Press 0 1.033 -4.5929584 0 -3.0438458 -3.6506231 5 1.0335109 -4.5924034 0 -3.0425247 -3.6376817 10 1.0347484 -4.5941952 0 -3.0424606 -3.6032204 15 1.0357954 -4.5962409 0 -3.0429363 -3.5421887 20 1.0350606 -4.595891 0 -3.0436883 -3.4478779 25 1.0301813 -4.5896962 0 -3.0448107 -3.3111695 Loop time of 10.061 on 4 procs for 25 steps with 4000 atoms Performance: 429.382 tau/day, 2.485 timesteps/s 100.0% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8393 | 9.9439 | 10.008 | 2.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052154 | 0.11613 | 0.22077 | 18.7 | 1.15 Output | 7.2241e-05 | 8.2552e-05 | 0.00011158 | 0.0 | 0.00 Modify | 0.00053763 | 0.00055265 | 0.00056624 | 0.0 | 0.01 Other | | 0.0002971 | | | 0.00 Nlocal: 1000 ave 1000 max 1000 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 5835 ave 5835 max 5835 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 160000 ave 160000 max 160000 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 320000 ave 320000 max 320000 min Histogram: 4 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280000 Ave neighs/atom = 320 Neighbor list builds = 0 Dangerous builds = 0 Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:10
