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/dports/science/lammps/lammps-stable_29Sep2021/examples/vashishta/
H A Dlog.27Nov18.vashishta.inp.g++.138 Created triclinic box = (0 0 0) to (5.42884 5.42884 5.42884) with tilt (0 0 0)
79 triclinic box = (-0.00406553 0 0) to (5.4329 5.42884 5.42884) with tilt (0 0 0)
80 triclinic box = (-0.00406553 -0.00406553 0) to (5.4329 5.4329 5.42884) with tilt (0 0 0)
81 triclinic box = (-0.00406553 -0.00406553 -0.00406553) to (5.4329 5.4329 5.4329) with tilt (0 0 0)
195 triclinic box = (-0.0121603 -0.0121603 -0.00811894) to (5.441 5.441 5.43695) with tilt (0 0 0)
196 triclinic box = (-0.0121603 -0.0121603 -0.0121603) to (5.441 5.441 5.441) with tilt (0 0 0)
246 triclinic box = (-0.0161898 -0.0121603 -0.0121603) to (5.44502 5.441 5.441) with tilt (0 0 0)
507 triclinic box = (-0.0361608 -0.0361608 -0.0321898) to (5.465 5.465 5.46103) with tilt (0 0 0)
508 triclinic box = (-0.0361608 -0.0361608 -0.0361608) to (5.465 5.465 5.465) with tilt (0 0 0)
558 triclinic box = (-0.0401203 -0.0361608 -0.0361608) to (5.46896 5.465 5.465) with tilt (0 0 0)
[all …]
H A Dlog.27Nov18.vashishta.inp.g++.438 Created triclinic box = (0 0 0) to (5.42884 5.42884 5.42884) with tilt (0 0 0)
79 triclinic box = (-0.00406553 0 0) to (5.4329 5.42884 5.42884) with tilt (0 0 0)
80 triclinic box = (-0.00406553 -0.00406553 0) to (5.4329 5.4329 5.42884) with tilt (0 0 0)
81 triclinic box = (-0.00406553 -0.00406553 -0.00406553) to (5.4329 5.4329 5.4329) with tilt (0 0 0)
195 triclinic box = (-0.0121603 -0.0121603 -0.00811894) to (5.441 5.441 5.43695) with tilt (0 0 0)
196 triclinic box = (-0.0121603 -0.0121603 -0.0121603) to (5.441 5.441 5.441) with tilt (0 0 0)
246 triclinic box = (-0.0161898 -0.0121603 -0.0121603) to (5.44502 5.441 5.441) with tilt (0 0 0)
507 triclinic box = (-0.0361608 -0.0361608 -0.0321898) to (5.465 5.465 5.46103) with tilt (0 0 0)
508 triclinic box = (-0.0361608 -0.0361608 -0.0361608) to (5.465 5.465 5.465) with tilt (0 0 0)
558 triclinic box = (-0.0401203 -0.0361608 -0.0361608) to (5.46896 5.465 5.465) with tilt (0 0 0)
[all …]
H A Dlog.27Nov18.vashishta.table.inp.g++.138 Created triclinic box = (0 0 0) to (5.42884 5.42884 5.42884) with tilt (0 0 0)
79 triclinic box = (-0.00406553 0 0) to (5.4329 5.42884 5.42884) with tilt (0 0 0)
80 triclinic box = (-0.00406553 -0.00406553 0) to (5.4329 5.4329 5.42884) with tilt (0 0 0)
81 triclinic box = (-0.00406553 -0.00406553 -0.00406553) to (5.4329 5.4329 5.4329) with tilt (0 0 0)
195 triclinic box = (-0.0121603 -0.0121603 -0.00811894) to (5.441 5.441 5.43695) with tilt (0 0 0)
196 triclinic box = (-0.0121603 -0.0121603 -0.0121603) to (5.441 5.441 5.441) with tilt (0 0 0)
246 triclinic box = (-0.0161898 -0.0121603 -0.0121603) to (5.44502 5.441 5.441) with tilt (0 0 0)
507 triclinic box = (-0.0361608 -0.0361608 -0.0321898) to (5.465 5.465 5.46103) with tilt (0 0 0)
508 triclinic box = (-0.0361608 -0.0361608 -0.0361608) to (5.465 5.465 5.465) with tilt (0 0 0)
558 triclinic box = (-0.0401203 -0.0361608 -0.0361608) to (5.46896 5.465 5.465) with tilt (0 0 0)
[all …]
H A Dlog.27Nov18.vashishta.table.inp.g++.438 Created triclinic box = (0 0 0) to (5.42884 5.42884 5.42884) with tilt (0 0 0)
79 triclinic box = (-0.00406553 0 0) to (5.4329 5.42884 5.42884) with tilt (0 0 0)
80 triclinic box = (-0.00406553 -0.00406553 0) to (5.4329 5.4329 5.42884) with tilt (0 0 0)
81 triclinic box = (-0.00406553 -0.00406553 -0.00406553) to (5.4329 5.4329 5.4329) with tilt (0 0 0)
195 triclinic box = (-0.0121603 -0.0121603 -0.00811894) to (5.441 5.441 5.43695) with tilt (0 0 0)
196 triclinic box = (-0.0121603 -0.0121603 -0.0121603) to (5.441 5.441 5.441) with tilt (0 0 0)
246 triclinic box = (-0.0161898 -0.0121603 -0.0121603) to (5.44502 5.441 5.441) with tilt (0 0 0)
507 triclinic box = (-0.0361608 -0.0361608 -0.0321898) to (5.465 5.465 5.46103) with tilt (0 0 0)
508 triclinic box = (-0.0361608 -0.0361608 -0.0361608) to (5.465 5.465 5.465) with tilt (0 0 0)
558 triclinic box = (-0.0401203 -0.0361608 -0.0361608) to (5.46896 5.465 5.465) with tilt (0 0 0)
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/src/
H A Dfix_balance.cpp188 if (domain->triclinic) domain->x2lamda(atom->nlocal); in setup_pre_exchange()
191 if (domain->triclinic) domain->lamda2x(atom->nlocal); in setup_pre_exchange()
223 if (domain->triclinic) domain->x2lamda(atom->nlocal); in pre_exchange()
226 if (domain->triclinic) domain->lamda2x(atom->nlocal); in pre_exchange()
282 if (domain->triclinic) domain->set_lamda_box(); in rebalance()
298 if (domain->triclinic) domain->x2lamda(atom->nlocal); in rebalance()
302 if (domain->triclinic) domain->lamda2x(atom->nlocal); in rebalance()
H A Dverlet.cpp82 triclinic = domain->triclinic; in init()
113 if (triclinic) domain->x2lamda(atom->nlocal); in setup()
121 if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost); in setup()
176 if (triclinic) domain->x2lamda(atom->nlocal); in setup_minimal()
183 if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost); in setup_minimal()
272 if (triclinic) domain->x2lamda(atom->nlocal); in run()
283 if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost); in run()
H A Ddump_atom.cpp78 if (binary && domain->triclinic == 0) in init_style()
80 else if (binary && domain->triclinic == 1) in init_style()
82 else if (!binary && domain->triclinic == 0) in init_style()
84 else if (!binary && domain->triclinic == 1) in init_style()
87 if (scale_flag == 1 && image_flag == 0 && domain->triclinic == 0) in init_style()
89 else if (scale_flag == 1 && image_flag == 1 && domain->triclinic == 0) in init_style()
91 else if (scale_flag == 1 && image_flag == 0 && domain->triclinic == 1) in init_style()
93 else if (scale_flag == 1 && image_flag == 1 && domain->triclinic == 1) in init_style()
243 fwrite(&domain->triclinic,sizeof(int),1,fp); in header_binary()
269 fwrite(&domain->triclinic,sizeof(int),1,fp); in header_binary_triclinic()
H A Dreader_native.cpp120 bigint ReaderNative::read_header(double box[3][3], int &boxinfo, int &triclinic, in read_header() argument
135 triclinic = 0; in read_header()
138 if (line[strlen("ITEM: BOX BOUNDS ")] == 'x') triclinic = 1; in read_header()
141 if (!triclinic) rv = 2 - sscanf(line,"%lg %lg",&box[0][0],&box[0][1]); in read_header()
146 if (!triclinic) rv = 2 - sscanf(line,"%lg %lg",&box[1][0],&box[1][1]); in read_header()
151 if (!triclinic) rv = 2 - sscanf(line,"%lg %lg",&box[2][0],&box[2][1]); in read_header()
/dports/science/tinker/tinker/source/
H A Dunitcell.f42 triclinic = .false.
105 triclinic = .true.
112 triclinic = .true.
121 triclinic = .false.
/dports/science/lammps/lammps-stable_29Sep2021/src/MC/
H A Dfix_widom.cpp274 triclinic = domain->triclinic; in init()
432 if (triclinic) { in pre_exchange()
443 if (triclinic) domain->x2lamda(atom->nlocal); in pre_exchange()
506 if (triclinic == 0) { in attempt_atomic_insertion()
526 if (triclinic == 0) { in attempt_atomic_insertion()
589 if (triclinic == 0) { in attempt_molecule_insertion()
645 if (triclinic == 0) { in attempt_molecule_insertion()
708 if (triclinic == 0) { in attempt_atomic_insertion_full()
728 if (triclinic == 0) { in attempt_atomic_insertion_full()
828 if (triclinic == 0) { in attempt_molecule_insertion_full()
[all …]
H A Dfix_gcmc.cpp446 triclinic = domain->triclinic; in init()
716 if (triclinic) { in pre_exchange()
727 if (triclinic) domain->x2lamda(atom->nlocal); in pre_exchange()
932 if (triclinic == 0) { in attempt_atomic_insertion()
952 if (triclinic == 0) { in attempt_atomic_insertion()
1292 if (triclinic == 0) { in attempt_molecule_insertion()
1349 if (triclinic == 0) { in attempt_molecule_insertion()
1621 if (triclinic == 0) { in attempt_atomic_insertion_full()
1641 if (triclinic == 0) { in attempt_atomic_insertion_full()
2024 if (triclinic == 0) { in attempt_molecule_insertion_full()
[all …]
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/
H A Dneighbor.cpp262 triclinic = domain->triclinic; in init()
278 if (triclinic == 0) { in init()
826 old_triclinic = triclinic; in init()
1019 } else if (triclinic == 1) in choose_build()
1138 } else if (triclinic == 1) in choose_build()
1249 if (triclinic == 0) { in choose_stencil()
1275 if(triclinic == 1) in choose_stencil()
1300 if (triclinic == 0) { in choose_stencil()
1391 if (triclinic == 0) { in check_distance()
1510 if (triclinic == 0) { in build()
[all …]
H A Dregion_block.cpp68 else if (domain->triclinic == 0) xlo = domain->boxlo[0]; in RegBlock()
76 else if (domain->triclinic == 0) xhi = domain->boxhi[0]; in RegBlock()
84 else if (domain->triclinic == 0) ylo = domain->boxlo[1]; in RegBlock()
92 else if (domain->triclinic == 0) yhi = domain->boxhi[1]; in RegBlock()
100 else if (domain->triclinic == 0) zlo = domain->boxlo[2]; in RegBlock()
108 else if (domain->triclinic == 0) zhi = domain->boxhi[2]; in RegBlock()
H A Dverlet.cpp127 triclinic = domain->triclinic; in init()
151 if (triclinic) domain->x2lamda(atom->nlocal); in setup()
162 if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost); in setup()
217 if (triclinic) domain->x2lamda(atom->nlocal); in setup_minimal()
224 if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost); in setup_minimal()
309 if (triclinic) domain->x2lamda(atom->nlocal); in run()
323 if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost); in run()
H A Dreader_native.cpp138 bigint ReaderNative::read_header(double box[3][3], int &triclinic, in read_header() argument
148 triclinic = 0; in read_header()
151 if (line[strlen("ITEM: BOX BOUNDS ")] == 'x') triclinic = 1; in read_header()
154 if (!triclinic) sscanf(line,"%lg %lg",&box[0][0],&box[0][1]); in read_header()
157 if (!triclinic) sscanf(line,"%lg %lg",&box[1][0],&box[1][1]); in read_header()
160 if (!triclinic) sscanf(line,"%lg %lg",&box[2][0],&box[2][1]); in read_header()
H A Dcreate_atoms.cpp218 triclinic = domain->triclinic; in command()
221 if (triclinic) epsilon[0] = epsilon[1] = epsilon[2] = EPSILON; in command()
228 if (triclinic == 0) { in command()
352 if (triclinic) { in add_single()
392 if (triclinic == 0) { in add_random()
440 if (triclinic) { in add_random()
486 if (triclinic == 0) { in add_lattice()
567 if (triclinic) { in add_lattice()
H A Ddomain.cpp103 triclinic(0), in Domain()
243 if (triclinic) { in set_initial_box()
302 if (triclinic) { in set_global_box()
360 if (triclinic == 0) { in set_local_box()
541 if (triclinic == 0) { in pbc()
782 if (triclinic == 0) { in minimum_image()
844 if (triclinic == 0) { in minimum_image()
944 if (triclinic == 0) { in closest_image()
1052 if (triclinic == 0) { in remap()
1141 if (triclinic == 0) { in remap()
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/doc/src/
H A DHowto_triclinic.rst17 LAMMPS also allows simulations to be performed in triclinic
19 triclinic symmetry. The parallelepiped has its "origin" at
25 transform it into the parallelepiped. In LAMMPS the triclinic
87 There is no requirement that a triclinic box be periodic in any
98 style *prism*, then a triclinic box is setup. See the
102 yz" keyword, then a triclinic box is setup. See the
105 was written from a simulation using a triclinic box, then a triclinic
113 orthogonal to triclinic and vice versa.
211 calculated from the 9 triclinic box parameters
224 back into the triclinic box parameters, e.g. xlo = xlo_bound -
[all …]
H A Dbox.rst33 For triclinic (non-orthogonal) simulation boxes, the *tilt* keyword
37 skewed the triclinic box is; see the :doc:`Howto triclinic <Howto_triclinic>` page for a discussion…
H A Dchange_box.rst41 *triclinic* args = none = change box to triclinic
82 simulation box is orthogonal or triclinic and their doc pages explain
85 See the :doc:`Howto triclinic <Howto_triclinic>` page for a
86 geometric description of triclinic boxes, as defined by LAMMPS, and
88 triclinic representations.
163 happen. Only the *ortho* and *triclinic* keywords do not trigger
172 triclinic cells to avoid exceeding the limits on skew after each
177 limits for box skew see the discussion on triclinic boxes on
178 :doc:`Howto triclinic <Howto_triclinic>` doc page.
315 orthogonal or triclinic (non-orthogonal).
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/src/ADIOS/
H A Ddump_atom_adios.cpp132 if (domain->triclinic == 0) { in write()
212 if (domain->triclinic) { in write()
277 if (scale_flag == 1 && image_flag == 0 && domain->triclinic == 0) in init_style()
279 else if (scale_flag == 1 && image_flag == 1 && domain->triclinic == 0) in init_style()
281 else if (scale_flag == 1 && image_flag == 0 && domain->triclinic == 1) in init_style()
283 else if (scale_flag == 1 && image_flag == 1 && domain->triclinic == 1) in init_style()
327 internal->io.DefineAttribute<int>("triclinic", domain->triclinic); in init_style()
/dports/science/lammps/lammps-stable_29Sep2021/src/MPIIO/
H A Ddump_atom_mpiio.cpp126 if (domain->triclinic == 0) { in write()
255 if (binary && domain->triclinic == 0) in init_style()
257 else if (binary && domain->triclinic == 1) in init_style()
259 else if (!binary && domain->triclinic == 0) in init_style()
261 else if (!binary && domain->triclinic == 1) in init_style()
264 if (scale_flag == 1 && image_flag == 0 && domain->triclinic == 0) in init_style()
266 else if (scale_flag == 1 && image_flag == 1 && domain->triclinic == 0) in init_style()
268 else if (scale_flag == 1 && image_flag == 0 && domain->triclinic == 1) in init_style()
270 else if (scale_flag == 1 && image_flag == 1 && domain->triclinic == 1) in init_style()
309 memcpy(headerBuffer + headerSize, &domain->triclinic, sizeof(int)); in header_binary()
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/
H A Ddomain_kokkos.h61 Few<double,3> unmap(Few<double,3> prd, Few<double,6> h, int triclinic,
73 int triclinic, Few<double,3> x, imageint image) in unmap() argument
79 if (triclinic == 0) { in unmap()
/dports/science/lammps/lammps-stable_29Sep2021/unittest/formats/
H A Dtest_file_operations.cpp359 ASSERT_EQ(lmp->domain->triclinic, 0); in TEST_F()
372 ASSERT_EQ(lmp->domain->triclinic, 1); in TEST_F()
378 ASSERT_EQ(lmp->domain->triclinic, 0); in TEST_F()
384 ASSERT_EQ(lmp->domain->triclinic, 1); in TEST_F()
453 ASSERT_EQ(lmp->domain->triclinic, 0); in TEST_F()
466 ASSERT_EQ(lmp->domain->triclinic, 1); in TEST_F()
471 ASSERT_EQ(lmp->domain->triclinic, 0); in TEST_F()
477 ASSERT_EQ(lmp->domain->triclinic, 1); in TEST_F()
/dports/science/lammps/lammps-stable_29Sep2021/unittest/commands/
H A Dtest_lattice_region.cpp500 ASSERT_EQ(lmp->domain->triclinic, 0); in TEST_F()
525 ASSERT_EQ(lmp->domain->triclinic, 0); in TEST_F()
543 ASSERT_EQ(lmp->domain->triclinic, 0); in TEST_F()
555 ASSERT_EQ(lmp->domain->triclinic, 0); in TEST_F()
567 ASSERT_EQ(lmp->domain->triclinic, 1); in TEST_F()
579 ASSERT_EQ(lmp->domain->triclinic, 0); in TEST_F()
593 ASSERT_EQ(lmp->domain->triclinic, 0); in TEST_F()
607 ASSERT_EQ(lmp->domain->triclinic, 0); in TEST_F()
623 ASSERT_EQ(lmp->domain->triclinic, 0); in TEST_F()

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