diff --git a/doc/src/compute_stress_mop.txt b/doc/src/compute_stress_mop.txt new file mode 100644 index 0000000000000000000000000000000000000000..1006463179acf18cecff15105d4738c9f2bdc87a --- /dev/null +++ b/doc/src/compute_stress_mop.txt @@ -0,0 +1,111 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +compute stress/mop command :h3 +compute stress/mop/profile command :h3 + + +[Syntax:] + +compute ID group-ID style dir args keywords ... :pre + +ID, group-ID are documented in "compute"_compute.html command +style = {stress/mop} or {stress/mop/profile} +dir = {x} or {y} or {z} is the direction normal to the plane +args = argument specific to the compute style +keywords = {kin} or {conf} or {total} (one of more can be specified) :ul + {stress/mop} args = pos + pos = {lower} or {center} or {upper} or coordinate value (distance units) is the position of the plane + {stress/mop/profile} args = origin delta + origin = {lower} or {center} or {upper} or coordinate value (distance units) is the position of the first plane + delta = value (distance units) is the distance between planes :pre + +compute 1 all stress/mop x lower total +compute 1 liquid stress/mop z 0.0 kin conf +fix 1 all ave/time 10 1000 10000 c_1\[*\] file mop.time +fix 1 all ave/time 10 1000 10000 c_1\[2\] file mop.time :pre + +compute 1 all stress/mop/profile x lower 0.1 total +compute 1 liquid stress/mop/profile z 0.0 0.25 kin conf +fix 1 all ave/time 500 20 10000 c_1\[*\] ave running overwrite file mopp.time mode vector :pre + + +[Description:] + +Compute {stress/mop} and compute {stress/mop/profile} define computations that +calculate components of the local stress tensor using the method of +planes "(Todd)"_#mop-todd. Specifically in compute {stress/mop} calculates 3 +components are computed in directions {dir},{x}; {dir},{y}; and +{dir},{z}; where {dir} is the direction normal to the plane, while +in compute {stress/mop/profile} the profile of the stress is computed. + +Contrary to methods based on histograms of atomic stress (i.e. using +"compute stress/atom"_compute_stress_atom.html), the method of planes is +compatible with mechanical balance in heterogeneous systems and at +interfaces "(Todd)"_#mop-todd. + +The stress tensor is the sum of a kinetic term and a configurational +term, which are given respectively by Eq. (21) and Eq. (16) in +"(Todd)"_#mop-todd. For the kinetic part, the algorithm considers that +atoms have crossed the plane if their positions at times t-dt and t are +one on either side of the plane, and uses the velocity at time t-dt/2 +given by the velocity-Verlet algorithm. + +Between one and three keywords can be used to indicate which +contributions to the stress must be computed: kinetic stress (kin), +configurational stress (conf), and/or total stress (total). + +NOTE 1: The configurational stress is computed considering all pairs of atoms where at least one atom belongs to group group-ID. + +NOTE 2: The local stress does not include any Lennard-Jones tail +corrections to the pressure added by the "pair_modify tail +yes"_pair_modify.html command, since those are contributions to the global system pressure. + +[Output info:] + +Compute {stress/mop} calculates a global vector (indices starting at 1), with 3 +values for each declared keyword (in the order the keywords have been +declared). For each keyword, the stress tensor components are ordered as +follows: stress_dir,x, stress_dir,y, and stress_dir,z. + +Compute {stress/mop/profile} instead calculates a global array, with 1 column +giving the position of the planes where the stress tensor was computed, +and with 3 columns of values for each declared keyword (in the order the +keywords have been declared). For each keyword, the profiles of stress +tensor components are ordered as follows: stress_dir,x; stress_dir,y; +and stress_dir,z. + +The values are in pressure "units"_units.html. + +The values produced by this compute can be accessed by various "output commands"_Howto_output.html. For instance, the results can be written to a file using the "fix ave/time"_fix_ave_time.html command. Please see the example in the examples/USER/mop folder. + +[Restrictions:] + +These styles are part of the USER-MISC package. They are only enabled if +LAMMPS is built with that package. See the "Build package"_Build_package.html +doc page on for more info. + +The method is only implemented for 3d orthogonal simulation boxes whose +size does not change in time, and axis-aligned planes. + +The method only works with two-body pair interactions, because it +requires the class method pair->single() to be implemented. In +particular, it does not work with more than two-body pair interactions, +intra-molecular interactions, and long range (kspace) interactions. + +[Related commands:] + +"compute stress/atom"_compute_stress_atom.html + +[Default:] none + +:line + +:link(mop-todd) +[(Todd)] B. D. Todd, Denis J. Evans, and Peter J. Daivis: "Pressure tensor for inhomogeneous fluids", +Phys. Rev. E 52, 1627 (1995). diff --git a/doc/src/computes.txt b/doc/src/computes.txt index 6528f78e40e38424828bc0349ec5689c8987d593..a6a194ac248c10f0ef7c0fa6b9b1f721beca41e5 100644 --- a/doc/src/computes.txt +++ b/doc/src/computes.txt @@ -100,6 +100,7 @@ Computes :h1 compute_sna_atom compute_spin compute_stress_atom + compute_stress_mop compute_tally compute_tdpd_cc_atom compute_temp diff --git a/doc/src/lammps.book b/doc/src/lammps.book index 751622ffc041a598cf9bd9684009266c36af0e59..0e5ceae861b5693074de7949f0c9b2393da1a8bd 100644 --- a/doc/src/lammps.book +++ b/doc/src/lammps.book @@ -497,6 +497,7 @@ compute_smd_vol.html compute_sna_atom.html compute_spin.html compute_stress_atom.html +compute_stress_mop.html compute_tally.html compute_tdpd_cc_atom.html compute_temp.html diff --git a/examples/USER/misc/mop/data.mop b/examples/USER/misc/mop/data.mop new file mode 100644 index 0000000000000000000000000000000000000000..7f158d7626f983cef1479763a80332344481d478 --- /dev/null +++ b/examples/USER/misc/mop/data.mop @@ -0,0 +1,2467 @@ +LAMMPS data file via write_data, version 31 Aug 2018, timestep = 0 + +1224 atoms +2 atom types + +0.0000000000000000e+00 9.5244063118091962e+00 xlo xhi +0.0000000000000000e+00 9.5244063118091962e+00 ylo yhi +-2.0e+00 1.6e+01 zlo zhi + +Masses + +1 1 +2 1 + +Atoms # atomic + +793 2 0.0000000000000000e+00 0.0000000000000000e+00 -1.5874010519681994e+00 0 0 0 +794 2 7.9370052598409979e-01 7.9370052598409979e-01 -1.5874010519681994e+00 0 0 0 +797 2 1.5874010519681996e+00 0.0000000000000000e+00 -1.5874010519681994e+00 0 0 0 +798 2 2.3811015779522990e+00 7.9370052598409979e-01 -1.5874010519681994e+00 0 0 0 +801 2 3.1748021039363992e+00 0.0000000000000000e+00 -1.5874010519681994e+00 0 0 0 +802 2 3.9685026299204984e+00 7.9370052598409979e-01 -1.5874010519681994e+00 0 0 0 +805 2 4.7622031559045981e+00 0.0000000000000000e+00 -1.5874010519681994e+00 0 0 0 +806 2 5.5559036818886973e+00 7.9370052598409979e-01 -1.5874010519681994e+00 0 0 0 +809 2 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+pair_coeff * * 1.0 1.0 +pair_coeff 1 2 0.5 1.0 +pair_coeff 2 2 0.0 0.0 +neigh_modify delay 0 + +group liquid type 1 +group solid type 2 +region bottom block INF INF INF INF INF 7.0 +group bottom region bottom +group solid_bottom intersect solid bottom +group solid_up subtract solid solid_bottom + +variable faSolid equal ${p_solid}*lx*ly/count(solid_up) +fix piston_up solid_up aveforce NULL NULL -${faSolid} +fix freeze_up solid_up setforce 0.0 0.0 NULL +fix freeze_bottom solid_bottom setforce 0.0 0.0 0.0 +fix nvesol solid nve +compute Tliq liquid temp +fix nvtliq liquid nvt temp $T $T 0.5 +fix_modify nvtliq temp Tliq + +thermo 1000 +thermo_modify flush yes temp Tliq + +fix fxbal all balance 1000 1.05 shift z 10 1.05 + +compute mopz0 all stress/mop z center kin conf +fix mopz0t all ave/time 1 1 1 c_mopz0[*] file mopz0.time + +compute moppz liquid stress/mop/profile z 0.0 0.1 kin conf +fix moppzt all ave/time 1 1 1 c_moppz[*] ave running overwrite file moppz.time mode vector + +run 0 + diff --git a/examples/USER/misc/mop/log.5Sep18.compute_stress_mop.g++.1 b/examples/USER/misc/mop/log.5Sep18.compute_stress_mop.g++.1 new file mode 100644 index 0000000000000000000000000000000000000000..7b3f24cf3863ce026eb8949075e44523797db417 --- /dev/null +++ b/examples/USER/misc/mop/log.5Sep18.compute_stress_mop.g++.1 @@ -0,0 +1,111 @@ +LAMMPS (5 Sep 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + using 1 OpenMP thread(s) per MPI task +variable T equal 0.8 +variable p_solid equal 0.05 + +read_data data.mop + orthogonal box = (0 0 -2) to (9.52441 9.52441 16) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1224 atoms + reading velocities ... + 1224 velocities + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 +pair_coeff 1 2 0.5 1.0 +pair_coeff 2 2 0.0 0.0 +neigh_modify delay 0 + +group liquid type 1 +792 atoms in group liquid +group solid type 2 +432 atoms in group solid +region bottom block INF INF INF INF INF 7.0 +group bottom region bottom +630 atoms in group bottom +group solid_bottom intersect solid bottom +216 atoms in group solid_bottom +group solid_up subtract solid solid_bottom +216 atoms in group solid_up + +variable faSolid equal ${p_solid}*lx*ly/count(solid_up) +variable faSolid equal 0.05*lx*ly/count(solid_up) +fix piston_up solid_up aveforce NULL NULL -${faSolid} +fix piston_up solid_up aveforce NULL NULL -0.0209986841649146 +fix freeze_up solid_up setforce 0.0 0.0 NULL +fix freeze_bottom solid_bottom setforce 0.0 0.0 0.0 +fix nvesol solid nve +compute Tliq liquid temp +fix nvtliq liquid nvt temp $T $T 0.5 +fix nvtliq liquid nvt temp 0.8 $T 0.5 +fix nvtliq liquid nvt temp 0.8 0.8 0.5 +fix_modify nvtliq temp Tliq +WARNING: Temperature for fix modify is not for group all (src/fix_nh.cpp:1404) + +thermo 1000 +thermo_modify flush yes temp Tliq +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) + +fix fxbal all balance 1000 1.05 shift z 10 1.05 + +compute mopz0 all stress/mop z center kin conf +fix mopz0t all ave/time 1 1 1 c_mopz0[*] file mopz0.time + +compute moppz liquid stress/mop/profile z 0.0 0.1 kin conf +fix moppzt all ave/time 1 1 1 c_moppz[*] ave running overwrite file moppz.time mode vector + +run 0 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 7 7 13 + 3 neighbor lists, perpetual/occasional/extra = 1 2 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute stress/mop, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) compute stress/mop/profile, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.596 | 3.596 | 3.596 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.82011245 -3.0642111 0 -2.2692246 0.16906107 1632.8577 +Loop time of 1.19209e-06 on 1 procs for 0 steps with 1224 atoms + +167.8% 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 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 1.192e-06 | | |100.00 + +Nlocal: 1224 ave 1224 max 1224 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2975 ave 2975 max 2975 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 40241 ave 40241 max 40241 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 40241 +Ave neighs/atom = 32.8766 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:00 diff --git a/examples/USER/misc/mop/log.5Sep18.compute_stress_mop.g++.4 b/examples/USER/misc/mop/log.5Sep18.compute_stress_mop.g++.4 new file mode 100644 index 0000000000000000000000000000000000000000..dd1dc0af0f551e19105bf88f427a5386c5e32505 --- /dev/null +++ b/examples/USER/misc/mop/log.5Sep18.compute_stress_mop.g++.4 @@ -0,0 +1,111 @@ +LAMMPS (5 Sep 2018) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) + using 1 OpenMP thread(s) per MPI task +variable T equal 0.8 +variable p_solid equal 0.05 + +read_data data.mop + orthogonal box = (0 0 -2) to (9.52441 9.52441 16) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 1224 atoms + reading velocities ... + 1224 velocities + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 +pair_coeff 1 2 0.5 1.0 +pair_coeff 2 2 0.0 0.0 +neigh_modify delay 0 + +group liquid type 1 +792 atoms in group liquid +group solid type 2 +432 atoms in group solid +region bottom block INF INF INF INF INF 7.0 +group bottom region bottom +630 atoms in group bottom +group solid_bottom intersect solid bottom +216 atoms in group solid_bottom +group solid_up subtract solid solid_bottom +216 atoms in group solid_up + +variable faSolid equal ${p_solid}*lx*ly/count(solid_up) +variable faSolid equal 0.05*lx*ly/count(solid_up) +fix piston_up solid_up aveforce NULL NULL -${faSolid} +fix piston_up solid_up aveforce NULL NULL -0.0209986841649146 +fix freeze_up solid_up setforce 0.0 0.0 NULL +fix freeze_bottom solid_bottom setforce 0.0 0.0 0.0 +fix nvesol solid nve +compute Tliq liquid temp +fix nvtliq liquid nvt temp $T $T 0.5 +fix nvtliq liquid nvt temp 0.8 $T 0.5 +fix nvtliq liquid nvt temp 0.8 0.8 0.5 +fix_modify nvtliq temp Tliq +WARNING: Temperature for fix modify is not for group all (src/fix_nh.cpp:1404) + +thermo 1000 +thermo_modify flush yes temp Tliq +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488) + +fix fxbal all balance 1000 1.05 shift z 10 1.05 + +compute mopz0 all stress/mop z center kin conf +fix mopz0t all ave/time 1 1 1 c_mopz0[*] file mopz0.time + +compute moppz liquid stress/mop/profile z 0.0 0.1 kin conf +fix moppzt all ave/time 1 1 1 c_moppz[*] ave running overwrite file moppz.time mode vector + +run 0 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.8 + ghost atom cutoff = 2.8 + binsize = 1.4, bins = 7 7 13 + 3 neighbor lists, perpetual/occasional/extra = 1 2 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute stress/mop, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none + (3) compute stress/mop/profile, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.509 | 3.51 | 3.511 Mbytes +Step Temp E_pair E_mol TotEng Press Volume + 0 0.82011245 -3.0642111 0 -2.2692246 0.16906107 1632.8577 +Loop time of 4.06504e-05 on 4 procs for 0 steps with 1224 atoms + +65.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 4.065e-05 | | |100.00 + +Nlocal: 306 ave 320 max 295 min +Histogram: 1 1 0 0 0 0 1 0 0 1 +Nghost: 1450.25 ave 1485 max 1422 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Neighs: 10060.2 ave 10866 max 9507 min +Histogram: 2 0 0 0 0 1 0 0 0 1 + +Total # of neighbors = 40241 +Ave neighs/atom = 32.8766 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:00 diff --git a/examples/USER/misc/mop/moppz.time.reference b/examples/USER/misc/mop/moppz.time.reference new file mode 100644 index 0000000000000000000000000000000000000000..1550df422d80b540c58881a36ab4e93f9d560335 --- /dev/null +++ b/examples/USER/misc/mop/moppz.time.reference @@ -0,0 +1,185 @@ +# Time-averaged data for fix moppzt +# TimeStep Number-of-rows +# Row c_moppz[1] c_moppz[2] c_moppz[3] c_moppz[4] c_moppz[5] c_moppz[6] c_moppz[7] +0 181 +1 -2 0 0 0 0 0 0 +2 -1.9 0 0 0 0 0 0 +3 -1.8 0 0 0 0 0 0 +4 -1.7 0 0 0 0 0 0 +5 -1.6 0 0 0 0 0 0 +6 -1.5 0 0 0 -9.81273e-05 0.000228605 -0.00421138 +7 -1.4 0 0 0 -9.81273e-05 0.000228605 -0.00421138 +8 -1.3 0 0 0 -9.81273e-05 0.000228605 -0.00421138 +9 -1.2 0 0 0 -9.81273e-05 0.000228605 -0.00421138 +10 -1.1 0 0 0 -9.81273e-05 0.000228605 -0.00421138 +11 -1 0 0 0 -9.81273e-05 0.000228605 -0.00421138 +12 -0.9 0 0 0 -9.81273e-05 0.000228605 -0.00421138 +13 -0.8 0 0 0 -9.81273e-05 0.000228605 -0.00421138 +14 -0.7 0 0 0 -0.000370675 -0.00240125 -0.26848 +15 -0.6 0 0 0 -0.000370675 -0.00240125 -0.26848 +16 -0.5 0 0 0 -0.000370675 -0.00240125 -0.26848 +17 -0.4 0 0 0 -0.000370675 -0.00240125 -0.26848 +18 -0.3 0 0 0 -0.000370675 -0.00240125 -0.26848 +19 -0.2 0 0 0 -0.000370675 -0.00240125 -0.26848 +20 -0.1 0 0 0 -0.000370675 -0.00240125 -0.26848 +21 0 0 0 0 -0.000370675 -0.00240125 -0.26848 +22 0.1 0 0 0 0.190761 -0.491728 0.287704 +23 0.2 0 0 0 0.190761 -0.491728 0.287704 +24 0.3 0 0 0 0.190761 -0.491728 0.287704 +25 0.4 0 0 0 0.190761 -0.491728 0.287704 +26 0.5 0 0 0 0.190761 -0.491728 0.287704 +27 0.6 0 0 0 0.190761 -0.491728 0.287704 +28 0.7 0 0 0 0.190761 -0.491728 0.287704 +29 0.8 0 0 0 -0.181602 -0.198457 -0.0964774 +30 0.9 0 0 0 -0.15138 0.183353 0.206848 +31 1 0 0 0 0.174362 1.27701 0.600545 +32 1.1 0 0 0 0.160987 0.563442 0.494994 +33 1.2 0 0 0 0.218876 0.59796 0.398527 +34 1.3 0 0 0 0.187614 0.558909 0.372353 +35 1.4 0 0 0 0.118586 0.410013 0.331945 +36 1.5 0 0 0 -0.0514208 0.40381 0.128097 +37 1.6 3.08628 0.241189 5.90817 -0.198262 0.324128 -0.0449302 +38 1.7 0 0 0 -0.104542 0.256677 -0.332854 +39 1.8 0.222123 2.43524 1.10089 -0.324638 -0.168682 -1.06238 +40 1.9 0 0 0 -0.175732 -0.186846 -0.163062 +41 2 0 0 0 -0.137995 0.0920401 -0.260106 +42 2.1 -0.179621 -2.59775 1.80077 -0.480624 -0.0439511 -0.0824913 +43 2.2 0 0 0 -0.499868 -0.0106185 -0.108924 +44 2.3 0 0 0 -0.703301 0.124555 -0.0880158 +45 2.4 0 0 0 -0.581211 -0.244281 -0.250071 +46 2.5 1.05274 -2.86043 3.36339 -0.575104 -0.148715 -0.249092 +47 2.6 0 0 0 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-0.930143 +90 6.9 0 0 0 1.08829 -1.11737 -0.808187 +91 7 1.62633 1.08234 0.844097 1.18575 -0.408792 -0.752394 +92 7.1 0 0 0 1.03324 -0.470631 -0.486767 +93 7.2 0 0 0 0.950164 -0.112451 -0.479409 +94 7.3 -2.66121 -0.326607 7.83093 0.359 -0.482493 0.154384 +95 7.4 0 0 0 0.359089 -1.12337 0.409711 +96 7.5 -1.88971 1.34806 3.56893 0.394677 -1.0109 0.548348 +97 7.6 -1.34494 -0.896214 2.06959 0.231398 -0.728529 0.313513 +98 7.7 0 0 0 0.415681 -0.45268 0.507181 +99 7.8 0 0 0 0.259423 -0.11638 0.464208 +100 7.9 -1.97572 -1.20836 3.95731 0.252257 -0.0845701 -0.249345 +101 8 0 0 0 0.0688154 0.290386 -0.462467 +102 8.1 0.25925 -0.458269 3.33086 0.360399 -0.0409494 -0.656911 +103 8.2 0 0 0 -0.0587033 0.347698 -0.340604 +104 8.3 0 0 0 -0.377192 0.153096 -0.914654 +105 8.4 0 0 0 -0.431553 0.274996 -0.946252 +106 8.5 0 0 0 -0.898366 0.146653 -1.36383 +107 8.6 0 0 0 -0.889593 0.385951 0.125116 +108 8.7 0 0 0 -0.0139171 -0.162302 -0.0287854 +109 8.8 0 0 0 -0.266284 -0.148945 0.393533 +110 8.9 0 0 0 -0.00920376 -0.0770818 0.334642 +111 9 0 0 0 -0.0949156 0.0113352 -0.0761263 +112 9.1 0 0 0 0.0688045 0.104558 -0.101891 +113 9.2 3.79773 0.0255401 3.75032 0.419832 0.295402 0.652533 +114 9.3 0 0 0 0.594267 0.70396 0.836434 +115 9.4 0 0 0 0.174722 1.00483 1.42787 +116 9.5 0 0 0 0.0626835 0.518952 0.269158 +117 9.6 0 0 0 -0.302859 -0.265212 -0.0145578 +118 9.7 0 0 0 -0.114026 -0.201336 -0.539522 +119 9.8 0 0 0 0.104008 -0.30236 -0.0789062 +120 9.9 0 0 0 -0.0482778 -0.553118 0.45214 +121 10 0 0 0 -0.0554938 -0.402692 0.141112 +122 10.1 0 0 0 0.174338 0.556958 -0.0922154 +123 10.2 0 0 0 -1.06045 0.541565 -0.0409312 +124 10.3 0 0 0 -1.20782 0.464574 -0.413871 +125 10.4 0 0 0 -0.891701 0.327653 -0.286438 +126 10.5 0 0 0 0.231227 -0.064277 -0.89684 +127 10.6 -1.27989 -4.87365 9.40433 0.211278 0.230826 -1.23536 +128 10.7 -2.1001 -0.417817 1.17745 0.425856 0.078728 -1.44229 +129 10.8 0 0 0 0.30965 0.450884 -1.74985 +130 10.9 0 0 0 0.36735 0.990032 -1.19971 +131 11 0.253834 -1.84303 3.91828 1.01826 0.0660896 -0.481086 +132 11.1 0 0 0 0.744006 0.0906555 -0.897417 +133 11.2 0 0 0 0.339073 0.361038 -0.545084 +134 11.3 -1.9974 -0.431998 3.46296 0.611295 0.17282 0.0341483 +135 11.4 0 0 0 -0.491432 -0.958871 1.28001 +136 11.5 0 0 0 0.0431048 -1.50924 1.24037 +137 11.6 0 0 0 -0.684419 -0.0163951 1.06179 +138 11.7 0 0 0 -0.425278 -0.127741 0.757298 +139 11.8 -2.09164 0.00894897 2.22812 -0.0955178 -0.310572 0.661289 +140 11.9 0 0 0 0.156959 -0.233409 0.802568 +141 12 0 0 0 -0.05541 -0.346448 0.541571 +142 12.1 0 0 0 0.706767 0.182767 0.25767 +143 12.2 0 0 0 0.4791 0.464612 -0.212887 +144 12.3 0 0 0 0.81454 0.440323 -0.461359 +145 12.4 0 0 0 -0.110025 0.200698 -0.996706 +146 12.5 0 0 0 -0.149791 0.165599 -1.02233 +147 12.6 0 0 0 -0.170933 0.0644682 -0.866174 +148 12.7 0 0 0 -0.122869 -0.0196287 -0.801348 +149 12.8 0 0 0 -0.0693832 -0.0673091 -0.382802 +150 12.9 0 0 0 -0.0693832 -0.0673091 -0.382802 +151 13 0 0 0 -0.0693832 -0.0673091 -0.382802 +152 13.1 0 0 0 -0.0693832 -0.0673091 -0.382802 +153 13.2 0 0 0 -0.0693832 -0.0673091 -0.382802 +154 13.3 0 0 0 -0.0693832 -0.0673091 -0.382802 +155 13.4 0 0 0 -0.0693832 -0.0673091 -0.382802 +156 13.5 0 0 0 -0.000502433 0.000137492 -0.227425 +157 13.6 0 0 0 -0.000502433 0.000137492 -0.227425 +158 13.7 0 0 0 -0.000502433 0.000137492 -0.227425 +159 13.8 0 0 0 -0.000502433 0.000137492 -0.227425 +160 13.9 0 0 0 -0.000502433 0.000137492 -0.227425 +161 14 0 0 0 -0.000502433 0.000137492 -0.227425 +162 14.1 0 0 0 -0.000502433 0.000137492 -0.227425 +163 14.2 0 0 0 -0.000502433 0.000137492 -0.227425 +164 14.3 0 0 0 5.79042e-05 4.68687e-05 -0.00286094 +165 14.4 0 0 0 5.79042e-05 4.68687e-05 -0.00286094 +166 14.5 0 0 0 5.79042e-05 4.68687e-05 -0.00286094 +167 14.6 0 0 0 5.79042e-05 4.68687e-05 -0.00286094 +168 14.7 0 0 0 5.79042e-05 4.68687e-05 -0.00286094 +169 14.8 0 0 0 5.79042e-05 4.68687e-05 -0.00286094 +170 14.9 0 0 0 5.79042e-05 4.68687e-05 -0.00286094 +171 15 0 0 0 5.79042e-05 4.68687e-05 -0.00286094 +172 15.1 0 0 0 0 0 0 +173 15.2 0 0 0 0 0 0 +174 15.3 0 0 0 0 0 0 +175 15.4 0 0 0 0 0 0 +176 15.5 0 0 0 0 0 0 +177 15.6 0 0 0 0 0 0 +178 15.7 0 0 0 0 0 0 +179 15.8 0 0 0 0 0 0 +180 15.9 0 0 0 0 0 0 +181 16 0 0 0 0 0 0 diff --git a/examples/USER/misc/mop/mopz0.time.reference b/examples/USER/misc/mop/mopz0.time.reference new file mode 100644 index 0000000000000000000000000000000000000000..d6dbb2ff09a97938c1f4a85d8b550782e599a97a --- /dev/null +++ b/examples/USER/misc/mop/mopz0.time.reference @@ -0,0 +1,3 @@ +# Time-averaged data for fix mopz0t +# TimeStep c_mopz0[1] c_mopz0[2] c_mopz0[3] c_mopz0[4] c_mopz0[5] c_mopz0[6] +0 1.62633 1.08234 0.844097 1.18575 -0.408792 -0.752394 diff --git a/src/.gitignore b/src/.gitignore index df3a22a5cd08b1a924aadde018674d972f340a5f..3a6ba21426d2c0783f10b74fe5a311f307aba5a3 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -302,6 +302,10 @@ /compute_rigid_local.h /compute_spec_atom.cpp /compute_spec_atom.h +/compute_stress_mop.cpp +/compute_stress_mop.h +/compute_stress_mop.profile.cpp +/compute_stress_mop.profile.h /compute_stress_tally.cpp /compute_stress_tally.h /compute_temp_asphere.cpp diff --git a/src/USER-MISC/README b/src/USER-MISC/README index 0f9e7bf383bf3e005b828672ad24b360d6f9b440..eb221c07db67bbd8569ac7d61f4594af29b76654 100644 --- a/src/USER-MISC/README +++ b/src/USER-MISC/README @@ -30,6 +30,8 @@ compute ackland/atom, Gerolf Ziegenhain, gerolf at ziegenhain.com, 4 Oct 2007 compute basal/atom, Christopher Barrett, cdb333 at cavs.msstate.edu, 3 Mar 2013 compute cnp/atom, Paulo Branicio (USC), branicio at usc.edu, 31 May 2017 compute entropy/atom, Pablo Piaggi (EPFL), pablo.piaggi at epfl.ch, 15 June 2018 +compute stress/mop, Romain Vermorel (U Pau) & Laurent Joly (U Lyon), romain.vermorel at univ-pau.fr & ljoly.ulyon at gmail.com, 5 Sep 18 +compute stress/mop/profile, Romain Vermorel (U Pau) & Laurent Joly (U Lyon), romain.vermorel at univ-pau.fr & ljoly.ulyon at gmail.com, 5 Sep 18 compute temp/rotate, Laurent Joly (U Lyon), ljoly.ulyon at gmail.com, 8 Aug 11 compute PRESSURE/GREM, David Stelter, dstelter@bu.edu, 22 Nov 16 dihedral_style cosine/shift/exp, Carsten Svaneborg, science at zqex.dk, 8 Aug 11 diff --git a/src/USER-MISC/compute_stress_mop.cpp b/src/USER-MISC/compute_stress_mop.cpp new file mode 100644 index 0000000000000000000000000000000000000000..f764e0ee7e9ca85410db98cb613e0fea98d130f0 --- /dev/null +++ b/src/USER-MISC/compute_stress_mop.cpp @@ -0,0 +1,424 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + ------------------------------------------------------------------------- */ + +/*------------------------------------------------------------------------ + Contributing Authors : Romain Vermorel (LFCR), Laurent Joly (ULyon) + --------------------------------------------------------------------------*/ + +#include <mpi.h> +#include <cmath> +#include <cstring> +#include <cstdlib> + +#include "compute_stress_mop.h" +#include "atom.h" +#include "update.h" +#include "domain.h" +#include "group.h" +#include "modify.h" +#include "fix.h" +#include "neighbor.h" +#include "force.h" +#include "pair.h" +#include "neigh_request.h" +#include "neigh_list.h" +#include "error.h" +#include "memory.h" + +using namespace LAMMPS_NS; + +enum{X,Y,Z}; +enum{TOTAL,CONF,KIN}; + +#define BIG 1000000000 + +/* ---------------------------------------------------------------------- */ + +ComputeStressMop::ComputeStressMop(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg) +{ + if (narg < 6) error->all(FLERR,"Illegal compute stress/mop command"); + + MPI_Comm_rank(world,&me); + + // set compute mode and direction of plane(s) for pressure calculation + + if (strcmp(arg[3],"x")==0) { + dir = X; + } else if (strcmp(arg[3],"y")==0) { + dir = Y; + } else if (strcmp(arg[3],"z")==0) { + dir = Z; + } else error->all(FLERR,"Illegal compute stress/mop command"); + + // Position of the plane + + if (strcmp(arg[4],"lower")==0) { + pos = domain->boxlo[dir]; + } else if (strcmp(arg[4],"upper")==0) { + pos = domain->boxhi[dir]; + } else if (strcmp(arg[4],"center")==0) { + pos = 0.5*(domain->boxlo[dir]+domain->boxhi[dir]); + } else pos = force->numeric(FLERR,arg[4]); + + if ( pos < (domain->boxlo[dir]+domain->prd_half[dir]) ) { + pos1 = pos + domain->prd[dir]; + } else { + pos1 = pos - domain->prd[dir]; + } + + // parse values until one isn't recognized + + which = new int[3*(narg-5)]; + nvalues = 0; + int i; + + int iarg=5; + while (iarg < narg) { + if (strcmp(arg[iarg],"conf") == 0) { + for (i=0; i<3; i++) { + which[nvalues] = CONF; + nvalues++; + } + } else if (strcmp(arg[iarg],"kin") == 0) { + for (i=0; i<3; i++) { + which[nvalues] = KIN; + nvalues++; + } + } else if (strcmp(arg[iarg],"total") == 0) { + for (i=0; i<3; i++) { + which[nvalues] = TOTAL; + nvalues++; + } + } else error->all(FLERR, "Illegal compute stress/mop command"); //break; + + iarg++; + } + + // Error check + // 3D only + + if (domain->dimension < 3) + error->all(FLERR, "Compute stress/mop incompatible with simulation dimension"); + + // orthogonal simulation box + if (domain->triclinic != 0) + error->all(FLERR, "Compute stress/mop incompatible with triclinic simulation box"); + // plane inside the box + if (pos >domain->boxhi[dir] || pos <domain->boxlo[dir]) + error->all(FLERR, "Plane for compute stress/mop is out of bounds"); + + + // Initialize some variables + + values_local = values_global = vector = NULL; + + // this fix produces a global vector + + memory->create(vector,nvalues,"stress/mop:vector"); + memory->create(values_local,nvalues,"stress/mop/spatial:values_local"); + memory->create(values_global,nvalues,"stress/mop/spatial:values_global"); + size_vector = nvalues; + + vector_flag = 1; + extvector = 0; + +} + +/* ---------------------------------------------------------------------- */ + +ComputeStressMop::~ComputeStressMop() +{ + + delete [] which; + + memory->destroy(values_local); + memory->destroy(values_global); + memory->destroy(vector); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeStressMop::init() +{ + + // Conversion constants + + nktv2p = force->nktv2p; + ftm2v = force->ftm2v; + + // Plane area + + area = 1; + int i; + for (i=0; i<3; i++){ + if (i!=dir) area = area*domain->prd[i]; + } + + // Timestep Value + + dt = update->dt; + + // Error check + + // Compute stress/mop requires fixed simulation box + if (domain->box_change_size || domain->box_change_shape || domain->deform_flag) + error->all(FLERR, "Compute stress/mop requires a fixed simulation box"); + + // This compute requires a pair style with pair_single method implemented + + if (force->pair == NULL) + error->all(FLERR,"No pair style is defined for compute stress/mop"); + if (force->pair->single_enable == 0) + error->all(FLERR,"Pair style does not support compute stress/mop"); + + // Warnings + + if (me==0){ + + //Compute stress/mop only accounts for pair interactions. + // issue a warning if any intramolecular potential or Kspace is defined. + + if (force->bond!=NULL) + error->warning(FLERR,"compute stress/mop does not account for bond potentials"); + if (force->angle!=NULL) + error->warning(FLERR,"compute stress/mop does not account for angle potentials"); + if (force->dihedral!=NULL) + error->warning(FLERR,"compute stress/mop does not account for dihedral potentials"); + if (force->improper!=NULL) + error->warning(FLERR,"compute stress/mop does not account for improper potentials"); + if (force->kspace!=NULL) + error->warning(FLERR,"compute stress/mop does not account for kspace contributions"); + } + + // need an occasional half neighbor list + int irequest = neighbor->request((void *) this); + neighbor->requests[irequest]->pair = 0; + neighbor->requests[irequest]->compute = 1; + neighbor->requests[irequest]->occasional = 1; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeStressMop::init_list(int id, NeighList *ptr) +{ + list = ptr; +} + + +/* ---------------------------------------------------------------------- + compute output vector + ------------------------------------------------------------------------- */ + +void ComputeStressMop::compute_vector() +{ + invoked_array = update->ntimestep; + + //Compute pressures on separate procs + compute_pairs(); + + // sum pressure contributions over all procs + MPI_Allreduce(values_local,values_global,nvalues, + MPI_DOUBLE,MPI_SUM,world); + + int m; + for (m=0; m<nvalues; m++) { + vector[m] = values_global[m]; + } + +} + + +/*------------------------------------------------------------------------ + compute pressure contribution of local proc + -------------------------------------------------------------------------*/ + +void ComputeStressMop::compute_pairs() + +{ + int i,j,m,n,ii,jj,inum,jnum,itype,jtype; + double delx,dely,delz; + double rsq,eng,fpair,factor_coul,factor_lj; + int *ilist,*jlist,*numneigh,**firstneigh; + + double *mass = atom->mass; + int *type = atom->type; + int *mask = atom->mask; + int nlocal = atom->nlocal; + double *special_coul = force->special_coul; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + + + // zero out arrays for one sample + + for (i = 0; i < nvalues; i++) values_local[i] = 0.0; + + // invoke half neighbor list (will copy or build if necessary) + + neighbor->build_one(list); + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + Pair *pair = force->pair; + double **cutsq = force->pair->cutsq; + + // Parse values + + double xi[3]; + double vi[3]; + double fi[3]; + double xj[3]; + + m = 0; + while (m<nvalues) { + if (which[m] == CONF || which[m] == TOTAL) { + + //Compute configurational contribution to pressure + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + + xi[0] = atom->x[i][0]; + xi[1] = atom->x[i][1]; + xi[2] = atom->x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + factor_coul = special_coul[sbmask(j)]; + j &= NEIGHMASK; + + // skip if neither I nor J are in group + if (!(mask[i] & groupbit || mask[j] & groupbit)) continue; + + xj[0] = atom->x[j][0]; + xj[1] = atom->x[j][1]; + xj[2] = atom->x[j][2]; + delx = xi[0] - xj[0]; + dely = xi[1] - xj[1]; + delz = xi[2] - xj[2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + if (rsq >= cutsq[itype][jtype]) continue; + + if (newton_pair || j < nlocal) { + + //check if ij pair is accross plane, add contribution to pressure + if ( ((xi[dir]>pos) && (xj[dir]<pos)) || ((xi[dir]>pos1) && (xj[dir]<pos1)) ) { + + pair->single(i,j,itype,jtype,rsq,factor_coul,factor_lj,fpair); + + values_local[m] += fpair*(xi[0]-xj[0])/area*nktv2p; + values_local[m+1] += fpair*(xi[1]-xj[1])/area*nktv2p; + values_local[m+2] += fpair*(xi[2]-xj[2])/area*nktv2p; + } + else if ( ((xi[dir]<pos) && (xj[dir]>pos)) || ((xi[dir]<pos1) && (xj[dir]>pos1)) ){ + + pair->single(i,j,itype,jtype,rsq,factor_coul,factor_lj,fpair); + + values_local[m] -= fpair*(xi[0]-xj[0])/area*nktv2p; + values_local[m+1] -= fpair*(xi[1]-xj[1])/area*nktv2p; + values_local[m+2] -= fpair*(xi[2]-xj[2])/area*nktv2p; + } + + } else { + + if ( ((xi[dir]>pos) && (xj[dir]<pos)) || ((xi[dir]>pos1) && (xj[dir]<pos1)) ) { + + pair->single(i,j,itype,jtype,rsq,factor_coul,factor_lj,fpair); + + values_local[m] += fpair*(xi[0]-xj[0])/area*nktv2p; + values_local[m+1] += fpair*(xi[1]-xj[1])/area*nktv2p; + values_local[m+2] += fpair*(xi[2]-xj[2])/area*nktv2p; + } + + } + + } + + } + + } + + + // Compute kinetic contribution to pressure + // counts local particles transfers across the plane + + if (which[m] == KIN || which[m] == TOTAL){ + double vcm[3]; + double masstotal,sgn; + + for (int i = 0; i < nlocal; i++){ + + // skip if I is not in group + if (mask[i] & groupbit){ + + itype = type[i]; + + //coordinates at t + xi[0] = atom->x[i][0]; + xi[1] = atom->x[i][1]; + xi[2] = atom->x[i][2]; + + //velocities at t + vi[0] = atom->v[i][0]; + vi[1] = atom->v[i][1]; + vi[2] = atom->v[i][2]; + + //forces at t + fi[0] = atom->f[i][0]; + fi[1] = atom->f[i][1]; + fi[2] = atom->f[i][2]; + + //coordinates at t-dt (based on Velocity-Verlet alg.) + xj[0] = xi[0]-vi[0]*dt+fi[0]/2/mass[itype]*dt*dt*ftm2v; + xj[1] = xi[1]-vi[1]*dt+fi[1]/2/mass[itype]*dt*dt*ftm2v; + xj[2] = xi[2]-vi[2]*dt+fi[2]/2/mass[itype]*dt*dt*ftm2v; + + // because LAMMPS does not put atoms back in the box + // at each timestep, must check atoms going through the + // image of the plane that is closest to the box + + double pos_temp = pos+copysign(1,domain->prd_half[dir]-pos)*domain->prd[dir]; + if (fabs(xi[dir]-pos)<fabs(xi[dir]-pos_temp)) pos_temp = pos; + + if (((xi[dir]-pos_temp)*(xj[dir]-pos_temp)<0)){ + + //sgn = copysign(1,vi[dir]-vcm[dir]); + sgn = copysign(1,vi[dir]); + + //approximate crossing velocity by v(t-dt/2) (based on Velocity-Verlet alg.) + double vcross[3]; + vcross[0] = vi[0]-fi[0]/mass[itype]/2*ftm2v*dt; + vcross[1] = vi[1]-fi[1]/mass[itype]/2*ftm2v*dt; + vcross[2] = vi[2]-fi[2]/mass[itype]/2*ftm2v*dt; + + values_local[m] += mass[itype]*vcross[0]*sgn/dt/area*nktv2p/ftm2v; + values_local[m+1] += mass[itype]*vcross[1]*sgn/dt/area*nktv2p/ftm2v; + values_local[m+2] += mass[itype]*vcross[2]*sgn/dt/area*nktv2p/ftm2v; + } + } + } + } + m+=3; + } +} + diff --git a/src/USER-MISC/compute_stress_mop.h b/src/USER-MISC/compute_stress_mop.h new file mode 100644 index 0000000000000000000000000000000000000000..2047d1d54fe05770996022335a4267b9791d251d --- /dev/null +++ b/src/USER-MISC/compute_stress_mop.h @@ -0,0 +1,102 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + ------------------------------------------------------------------------- */ + +/*------------------------------------------------------------------------ + Contributing Authors : Romain Vermorel (LFCR), Laurent Joly (ULyon) + --------------------------------------------------------------------------*/ + +#ifdef COMPUTE_CLASS + +ComputeStyle(stress/mop,ComputeStressMop) + +#else + +#ifndef LMP_COMPUTE_STRESS_MOP_H +#define LMP_COMPUTE_STRESS_MOP_H + +#include "compute.h" + +namespace LAMMPS_NS { + + class ComputeStressMop : public Compute { + public: + ComputeStressMop(class LAMMPS *, int, char **); + virtual ~ComputeStressMop(); + void init(); + void init_list(int, class NeighList *); + void compute_vector(); + + private: + + void compute_pairs(); + + int me,nvalues,dir; + int *which; + + double *values_local,*values_global; + double pos,pos1,dt,nktv2p,ftm2v; + double area; + class NeighList *list; + + }; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + + E: Illegal ... command + + Self-explanatory. Check the input script syntax and compare to the + documentation for the command. You can use -echo screen as a + command-line option when running LAMMPS to see the offending line. + + E: Compute stress/mop incompatible with simulation dimension + + Compute stress/mop only works with 3D simulations. + + E: Compute stress/mop incompatible with triclinic simulation box + + Self-explanatory. + + E: Compute stress/mop requires a fixed simulation box + + Compute stress/mop is not compatible with any change of volume or shape + or boundary conditions of the simulation box. + + E: No pair style is defined for compute stress/mop + + Self-explanatory. Compute stress/mop requires the definition of a pair style. + + E: Pair style does not support compute stress/mop + + The pair style does not have a single() function, so it can + not be invoked by compute stress/mop. + + W: compute stress/mop does not account for bond potentials + + W: compute stress/mop does not account for angle potentials + + W: compute stress/mop does not account for dihedral potentials + + W: compute stress/mop does not account for improper potentials + + W: compute stress/mop does not account for kspace contributions + + Compute stress/mop only accounts for pairwise additive interactions for + the computation of local stress tensor components. + + */ + diff --git a/src/USER-MISC/compute_stress_mop_profile.cpp b/src/USER-MISC/compute_stress_mop_profile.cpp new file mode 100644 index 0000000000000000000000000000000000000000..7ba0622aa45d0d8dac1b3e30d4f2763c34cc2a39 --- /dev/null +++ b/src/USER-MISC/compute_stress_mop_profile.cpp @@ -0,0 +1,496 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + ------------------------------------------------------------------------- */ + +/*------------------------------------------------------------------------ + Contributing Authors : Romain Vermorel (LFCR), Laurent Joly (ULyon) + --------------------------------------------------------------------------*/ + +#include <mpi.h> +#include <cmath> +#include <cstring> +#include <cstdlib> + +#include "compute_stress_mop_profile.h" +#include "atom.h" +#include "update.h" +#include "domain.h" +#include "group.h" +#include "modify.h" +#include "fix.h" +#include "neighbor.h" +#include "force.h" +#include "pair.h" +#include "neigh_request.h" +#include "neigh_list.h" +#include "error.h" +#include "memory.h" + +using namespace LAMMPS_NS; + +enum{X,Y,Z}; +enum{LOWER,CENTER,UPPER,COORD}; +enum{TOTAL,CONF,KIN}; + +#define BIG 1000000000 + +/* ---------------------------------------------------------------------- */ + +ComputeStressMopProfile::ComputeStressMopProfile(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg) +{ + if (narg < 7) error->all(FLERR,"Illegal compute stress/mop/profile command"); + + MPI_Comm_rank(world,&me); + + // set compute mode and direction of plane(s) for pressure calculation + + if (strcmp(arg[3],"x")==0) { + dir = X; + } else if (strcmp(arg[3],"y")==0) { + dir = Y; + } else if (strcmp(arg[3],"z")==0) { + dir = Z; + } else error->all(FLERR,"Illegal compute stress/mop/profile command"); + + // bin parameters + + if (strcmp(arg[4],"lower") == 0) originflag = LOWER; + else if (strcmp(arg[4],"center") == 0) originflag = CENTER; + else if (strcmp(arg[4],"upper") == 0) originflag = UPPER; + else originflag = COORD; + if (originflag == COORD) + origin = force->numeric(FLERR,arg[4]); + delta = force->numeric(FLERR,arg[5]); + invdelta = 1.0/delta; + + // parse values until one isn't recognized + + which = new int[3*(narg-6)]; + nvalues = 0; + int i; + + int iarg=6; + while (iarg < narg) { + if (strcmp(arg[iarg],"conf") == 0) { + for (i=0; i<3; i++) { + which[nvalues] = CONF; + nvalues++; + } + } else if (strcmp(arg[iarg],"kin") == 0) { + for (i=0; i<3; i++) { + which[nvalues] = KIN; + nvalues++; + } + } else if (strcmp(arg[iarg],"total") == 0) { + for (i=0; i<3; i++) { + which[nvalues] = TOTAL; + nvalues++; + } + } else error->all(FLERR, "Illegal compute stress/mop/profile command"); //break; + + iarg++; + } + + // check domain related errors + + // 3D only + + if (domain->dimension < 3) + error->all(FLERR, "Compute stress/mop/profile incompatible with simulation dimension"); + + // orthogonal simulation box + + if (domain->triclinic != 0) + error->all(FLERR, "Compute stress/mop/profile incompatible with triclinic simulation box"); + + // initialize some variables + + nbins = 0; + coord = coordp = NULL; + values_local = values_global = array = NULL; + + // bin setup + + setup_bins(); + + // this fix produces a global array + + memory->create(array,nbins,1+nvalues,"stress/mop/profile:array"); + size_array_rows = nbins; + size_array_cols = 1 + nvalues; + + array_flag = 1; + extarray = 0; +} + +/* ---------------------------------------------------------------------- */ + +ComputeStressMopProfile::~ComputeStressMopProfile() +{ + + delete [] which; + + memory->destroy(coord); + memory->destroy(coordp); + memory->destroy(values_local); + memory->destroy(values_global); + memory->destroy(array); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeStressMopProfile::init() +{ + + // conversion constants + + nktv2p = force->nktv2p; + ftm2v = force->ftm2v; + + // plane area + + area = 1; + int i; + for (i=0; i<3; i++) { + if (i!=dir) area = area*domain->prd[i]; + } + + // timestep Value + + dt = update->dt; + + // Error check + // Compute stress/mop/profile requires fixed simulation box + + if (domain->box_change_size || domain->box_change_shape || domain->deform_flag) + error->all(FLERR, "Compute stress/mop/profile requires a fixed simulation box"); + + //This compute requires a pair style with pair_single method implemented + + if (force->pair == NULL) + error->all(FLERR,"No pair style is defined for compute stress/mop/profile"); + if (force->pair->single_enable == 0) + error->all(FLERR,"Pair style does not support compute stress/mop/profile"); + + // Warnings + + if (me==0){ + + //Compute stress/mop/profile only accounts for pair interactions. + // issue a warning if any intramolecular potential or Kspace is defined. + + if (force->bond!=NULL) + error->warning(FLERR,"compute stress/mop/profile does not account for bond potentials"); + if (force->angle!=NULL) + error->warning(FLERR,"compute stress/mop/profile does not account for angle potentials"); + if (force->dihedral!=NULL) + error->warning(FLERR,"compute stress/mop/profile does not account for dihedral potentials"); + if (force->improper!=NULL) + error->warning(FLERR,"compute stress/mop/profile does not account for improper potentials"); + if (force->kspace!=NULL) + error->warning(FLERR,"compute stress/mop/profile does not account for kspace contributions"); + } + + // need an occasional half neighbor list + + int irequest = neighbor->request((void *) this); + neighbor->requests[irequest]->pair = 0; + neighbor->requests[irequest]->compute = 1; + neighbor->requests[irequest]->occasional = 1; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeStressMopProfile::init_list(int id, NeighList *ptr) +{ + list = ptr; +} + + +/* ---------------------------------------------------------------------- + compute output array + ------------------------------------------------------------------------- */ + +void ComputeStressMopProfile::compute_array() +{ + invoked_array = update->ntimestep; + + //Compute pressures on separate procs + compute_pairs(); + + // sum pressure contributions over all procs + MPI_Allreduce(&values_local[0][0],&values_global[0][0],nbins*nvalues, + MPI_DOUBLE,MPI_SUM,world); + + int ibin,m,mo; + for (ibin=0; ibin<nbins; ibin++) { + array[ibin][0] = coord[ibin][0]; + mo=1; + + m = 0; + while (m<nvalues) { + array[ibin][m+mo] = values_global[ibin][m]; + m++; + } + } +} + + +/*------------------------------------------------------------------------ + compute pressure contribution of local proc + -------------------------------------------------------------------------*/ + +void ComputeStressMopProfile::compute_pairs() + +{ + int i,j,m,n,ii,jj,inum,jnum,itype,jtype,ibin; + double delx,dely,delz; + double rsq,eng,fpair,factor_coul,factor_lj; + int *ilist,*jlist,*numneigh,**firstneigh; + double pos,pos1,pos_temp; + + double *mass = atom->mass; + int *type = atom->type; + int *mask = atom->mask; + int nlocal = atom->nlocal; + double *special_coul = force->special_coul; + double *special_lj = force->special_lj; + int newton_pair = force->newton_pair; + + + // zero out arrays for one sample + for (m = 0; m < nbins; m++) { + for (i = 0; i < nvalues; i++) values_local[m][i] = 0.0; + } + + // invoke half neighbor list (will copy or build if necessary) + + neighbor->build_one(list); + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // loop over neighbors of my atoms + + Pair *pair = force->pair; + double **cutsq = force->pair->cutsq; + + // parse values + + double xi[3]; + double vi[3]; + double fi[3]; + double xj[3]; + + m = 0; + while (m<nvalues) { + if (which[m] == CONF || which[m] == TOTAL) { + + // Compute configurational contribution to pressure + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + + xi[0] = atom->x[i][0]; + xi[1] = atom->x[i][1]; + xi[2] = atom->x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + factor_lj = special_lj[sbmask(j)]; + factor_coul = special_coul[sbmask(j)]; + j &= NEIGHMASK; + + // skip if neither I nor J are in group + + if (!(mask[i] & groupbit || mask[j] & groupbit)) continue; + + xj[0] = atom->x[j][0]; + xj[1] = atom->x[j][1]; + xj[2] = atom->x[j][2]; + delx = xi[0] - xj[0]; + dely = xi[1] - xj[1]; + delz = xi[2] - xj[2]; + rsq = delx*delx + dely*dely + delz*delz; + jtype = type[j]; + if (rsq >= cutsq[itype][jtype]) continue; + + if (newton_pair || j < nlocal) { + + for (ibin=0;ibin<nbins;ibin++) { + pos = coord[ibin][0]; + pos1 = coordp[ibin][0]; + + //check if ij pair is accross plane, add contribution to pressure + + if ( ((xi[dir]>pos) && (xj[dir]<pos)) + || ((xi[dir]>pos1) && (xj[dir]<pos1)) ) { + + pair->single(i,j,itype,jtype,rsq,factor_coul,factor_lj,fpair); + + values_local[ibin][m] += fpair*(xi[0]-xj[0])/area*nktv2p; + values_local[ibin][m+1] += fpair*(xi[1]-xj[1])/area*nktv2p; + values_local[ibin][m+2] += fpair*(xi[2]-xj[2])/area*nktv2p; + + } else if ( ((xi[dir]<pos) && (xj[dir]>pos)) + || ((xi[dir]<pos1) && (xj[dir]>pos1)) ) { + + pair->single(i,j,itype,jtype,rsq,factor_coul,factor_lj,fpair); + + values_local[ibin][m] -= fpair*(xi[0]-xj[0])/area*nktv2p; + values_local[ibin][m+1] -= fpair*(xi[1]-xj[1])/area*nktv2p; + values_local[ibin][m+2] -= fpair*(xi[2]-xj[2])/area*nktv2p; + } + } + } else { + + for (ibin=0;ibin<nbins;ibin++) { + pos = coord[ibin][0]; + pos1 = coordp[ibin][0]; + + //check if ij pair is accross plane, add contribution to pressure + + if ( ((xi[dir]>pos) && (xj[dir]<pos)) + || ((xi[dir]>pos1) && (xj[dir]<pos1)) ) { + + pair->single(i,j,itype,jtype,rsq,factor_coul,factor_lj,fpair); + + values_local[ibin][m] += fpair*(xi[0]-xj[0])/area*nktv2p; + values_local[ibin][m+1] += fpair*(xi[1]-xj[1])/area*nktv2p; + values_local[ibin][m+2] += fpair*(xi[2]-xj[2])/area*nktv2p; + } + } + } + } + } + } + + // compute kinetic contribution to pressure + // counts local particles transfers across the plane + + if (which[m] == KIN || which[m] == TOTAL){ + + double vcm[3]; + double masstotal,sgn; + + for (int i = 0; i < nlocal; i++){ + + // skip if I is not in group + + if (mask[i] & groupbit){ + + itype = type[i]; + + //coordinates at t + xi[0] = atom->x[i][0]; + xi[1] = atom->x[i][1]; + xi[2] = atom->x[i][2]; + + //velocities at t + vi[0] = atom->v[i][0]; + vi[1] = atom->v[i][1]; + vi[2] = atom->v[i][2]; + + //forces at t + fi[0] = atom->f[i][0]; + fi[1] = atom->f[i][1]; + fi[2] = atom->f[i][2]; + + //coordinates at t-dt (based on Velocity-Verlet alg.) + xj[0] = xi[0]-vi[0]*dt+fi[0]/2/mass[itype]*dt*dt*ftm2v; + xj[1] = xi[1]-vi[1]*dt+fi[1]/2/mass[itype]*dt*dt*ftm2v; + xj[2] = xi[2]-vi[2]*dt+fi[2]/2/mass[itype]*dt*dt*ftm2v; + + for (ibin=0;ibin<nbins;ibin++) { + pos = coord[ibin][0]; + pos1 = coordp[ibin][0]; + + if (((xi[dir]-pos)*(xj[dir]-pos)*(xi[dir]-pos1)*(xj[dir]-pos1)<0)){ + + sgn = copysign(1,vi[dir]); + + //approximate crossing velocity by v(t-dt/2) (based on Velocity-Verlet alg.) + double vcross[3]; + vcross[0] = vi[0]-fi[0]/mass[itype]/2*ftm2v*dt; + vcross[1] = vi[1]-fi[1]/mass[itype]/2*ftm2v*dt; + vcross[2] = vi[2]-fi[2]/mass[itype]/2*ftm2v*dt; + + values_local[ibin][m] += mass[itype]*vcross[0]*sgn/dt/area*nktv2p/ftm2v; + values_local[ibin][m+1] += mass[itype]*vcross[1]*sgn/dt/area*nktv2p/ftm2v; + values_local[ibin][m+2] += mass[itype]*vcross[2]*sgn/dt/area*nktv2p/ftm2v; + } + } + } + } + } + m+=3; + } +} + +/* ---------------------------------------------------------------------- + setup 1d bins and their extent and coordinates + called at init() + ------------------------------------------------------------------------- */ + +void ComputeStressMopProfile::setup_bins() +{ + int i,j,k,m,n; + double lo,hi,coord1,coord2; + + double *boxlo,*boxhi,*prd; + boxlo = domain->boxlo; + boxhi = domain->boxhi; + prd = domain->prd; + + if (originflag == LOWER) origin = boxlo[dir]; + else if (originflag == UPPER) origin = boxhi[dir]; + else if (originflag == CENTER) + origin = 0.5 * (boxlo[dir] + boxhi[dir]); + + if (origin < boxlo[dir]) { + error->all(FLERR,"Origin of bins for compute stress/mop/profile is out of bounds" ); + } else { + n = static_cast<int> ((origin - boxlo[dir]) * invdelta); + lo = origin - n*delta; + } + if (origin < boxhi[dir]) { + n = static_cast<int> ((boxhi[dir] - origin) * invdelta); + hi = origin + n*delta; + } else { + error->all(FLERR,"Origin of bins for compute stress/mop/profile is out of bounds" ); + } + + offset = lo; + nbins = static_cast<int> ((hi-lo) * invdelta + 1.5); + + //allocate bin arrays + memory->create(coord,nbins,1,"stress/mop/profile:coord"); + memory->create(coordp,nbins,1,"stress/mop/profile:coordp"); + memory->create(values_local,nbins,nvalues,"stress/mop/profile:values_local"); + memory->create(values_global,nbins,nvalues,"stress/mop/profile:values_global"); + + // set bin coordinates + for (i = 0; i < nbins; i++) { + coord[i][0] = offset + i*delta; + if ( coord[i][0] < (domain->boxlo[dir]+domain->prd_half[dir]) ) { + coordp[i][0] = coord[i][0] + domain->prd[dir]; + } else { + coordp[i][0] = coord[i][0] - domain->prd[dir]; + } + } +} diff --git a/src/USER-MISC/compute_stress_mop_profile.h b/src/USER-MISC/compute_stress_mop_profile.h new file mode 100644 index 0000000000000000000000000000000000000000..648d86cc7f98d6a289c418627d1760257bf48a20 --- /dev/null +++ b/src/USER-MISC/compute_stress_mop_profile.h @@ -0,0 +1,113 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. + ------------------------------------------------------------------------- */ + +/*------------------------------------------------------------------------ + Contributing Authors : Romain Vermorel (LFCR), Laurent Joly (ULyon) + --------------------------------------------------------------------------*/ + +#ifdef COMPUTE_CLASS + +ComputeStyle(stress/mop/profile,ComputeStressMopProfile) + +#else + +#ifndef LMP_COMPUTE_STRESS_MOP_PROFILE_H +#define LMP_COMPUTE_STRESS_MOP_PROFILE_H + +#include "compute.h" + +namespace LAMMPS_NS { + + class ComputeStressMopProfile : public Compute { + public: + ComputeStressMopProfile(class LAMMPS *, int, char **); + virtual ~ComputeStressMopProfile(); + void init(); + void init_list(int, class NeighList *); + void compute_array(); + + private: + + void compute_pairs(); + void setup_bins(); + + int me,nvalues,dir; + int *which; + + int originflag; + double origin,delta,offset,invdelta; + int nbins; + double **coord,**coordp; + double **values_local,**values_global; + + int ndim; + double dt,nktv2p,ftm2v; + double area; + class NeighList *list; + + }; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + + E: Illegal ... command + + Self-explanatory. Check the input script syntax and compare to the + documentation for the command. You can use -echo screen as a + command-line option when running LAMMPS to see the offending line. + + E: Compute stress/mop/profile incompatible with simulation dimension + + Compute stress/mop/profile only works with 3D simulations. + + E: Compute stress/mop/profile incompatible with triclinic simulation box + + Self-explanatory. + + E: Compute stress/mop/profile requires a fixed simulation box + + Compute stress/mop/profile is not compatible with any change of volume or shape + or boundary conditions of the simulation box. + + E: No pair style is defined for compute stress/mop/profile + + Self-explanatory. Compute stress/mop/profile requires the definition of a pair style. + + E: Pair style does not support compute stress/mop/profile + + The pair style does not have a single() function, so it can + not be invoked by compute stress/mop/profile. + + E: Origin of bins for compute stress/mop/profile is out of bounds + + Self-explanatory. + + W: compute stress/mop/profile does not account for bond potentials + + W: compute stress/mop/profile does not account for angle potentials + + W: compute stress/mop/profile does not account for dihedral potentials + + W: compute stress/mop/profile does not account for improper potentials + + W: compute stress/mop/profile does not account for kspace contributions + + Compute stress/mop/profile only accounts for pairwise additive interactions for + the computation of local stress tensor components. + +*/ +