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/dports/devel/binutils/binutils-2.37/gas/testsuite/gas/riscv/
H A Dshamt-32.l2 .*:4: Error: improper shift amount \(32\)
3 .*:5: Error: improper shift amount \(63\)
4 .*:9: Error: improper shift amount \(32\)
5 .*:10: Error: improper shift amount \(63\)
6 .*:14: Error: improper shift amount \(32\)
7 .*:15: Error: improper shift amount \(63\)
8 .*:20: Error: improper shift amount \(32\)
9 .*:21: Error: improper shift amount \(63\)
10 .*:25: Error: improper shift amount \(32\)
11 .*:26: Error: improper shift amount \(63\)
[all …]
H A Dshamt-64.l2 .*:19: Error: improper shift amount \(32\)
3 .*:20: Error: improper shift amount \(63\)
4 .*:24: Error: improper shift amount \(32\)
5 .*:25: Error: improper shift amount \(63\)
6 .*:29: Error: improper shift amount \(32\)
7 .*:30: Error: improper shift amount \(63\)
/dports/devel/arm-elf-binutils/binutils-2.37/gas/testsuite/gas/riscv/
H A Dshamt-32.l2 .*:4: Error: improper shift amount \(32\)
3 .*:5: Error: improper shift amount \(63\)
4 .*:9: Error: improper shift amount \(32\)
5 .*:10: Error: improper shift amount \(63\)
6 .*:14: Error: improper shift amount \(32\)
7 .*:15: Error: improper shift amount \(63\)
8 .*:20: Error: improper shift amount \(32\)
9 .*:21: Error: improper shift amount \(63\)
10 .*:25: Error: improper shift amount \(32\)
11 .*:26: Error: improper shift amount \(63\)
[all …]
H A Dshamt-64.l2 .*:19: Error: improper shift amount \(32\)
3 .*:20: Error: improper shift amount \(63\)
4 .*:24: Error: improper shift amount \(32\)
5 .*:25: Error: improper shift amount \(63\)
6 .*:29: Error: improper shift amount \(32\)
7 .*:30: Error: improper shift amount \(63\)
/dports/devel/gnulibiberty/binutils-2.37/gas/testsuite/gas/riscv/
H A Dshamt-32.l2 .*:4: Error: improper shift amount \(32\)
3 .*:5: Error: improper shift amount \(63\)
4 .*:9: Error: improper shift amount \(32\)
5 .*:10: Error: improper shift amount \(63\)
6 .*:14: Error: improper shift amount \(32\)
7 .*:15: Error: improper shift amount \(63\)
8 .*:20: Error: improper shift amount \(32\)
9 .*:21: Error: improper shift amount \(63\)
10 .*:25: Error: improper shift amount \(32\)
11 .*:26: Error: improper shift amount \(63\)
[all …]
H A Dshamt-64.l2 .*:19: Error: improper shift amount \(32\)
3 .*:20: Error: improper shift amount \(63\)
4 .*:24: Error: improper shift amount \(32\)
5 .*:25: Error: improper shift amount \(63\)
6 .*:29: Error: improper shift amount \(32\)
7 .*:30: Error: improper shift amount \(63\)
/dports/science/lammps/lammps-stable_29Sep2021/doc/src/
H A Dimproper_style.rst27 Set the formula(s) LAMMPS uses to compute improper interactions
29 of the simulation. The list of improper quadruplets is read in by a
32 an improper quadruplet determines the definition of the improper
37 potentials can be setup using the *hybrid* improper style.
54 When both an improper and pair style is defined, the
73 The individual style names on the :ref:`Commands improper <improper>` page are followed by one or
76 * :doc:`none <improper_none>` - turn off improper interactions
80 * :doc:`class2 <improper_class2>` - COMPASS (class 2) improper
82 * :doc:`cvff <improper_cvff>` - CVFF improper
86 * :doc:`harmonic <improper_harmonic>` - harmonic improper
[all …]
H A Dimproper_hybrid.rst13 * style1,style2 = list of one or more improper styles
27 The *hybrid* style enables the use of multiple improper styles in one
28 simulation. An improper style is assigned to each improper type. For
29 example, impropers in a polymer flow (of improper type 1) could be
31 boundary (of improper type 2) could be computed with a *cvff*
32 potential. The assignment of improper type to style is made via the
38 impropers of improper type 1 to be computed with a *harmonic*
59 after the improper type. For
62 improper style of *skip* as a placeholder, e.g.
85 This improper style can only be used if LAMMPS was built with the
[all …]
H A Dimproper_coeff.rst13 * N = improper type (see asterisk form below)
14 * args = coefficients for one or more improper types
28 Specify the improper force field coefficients for one or more improper
30 improper style. Improper coefficients can also be set in the data
36 used to set the coefficients for multiple improper types. This takes
44 setting for the same improper type. For example, these commands set
46 improper type 2:
53 A line in a data file that specifies improper coefficients uses the
71 The list of all improper styles defined in LAMMPS is given on the
73 in more compact form on the :ref:`Commands improper <improper>` doc page.
[all …]
H A Dimproper_zero.rst25 Using an improper style of zero means improper forces and energies are
26 not computed, but the geometry of improper quadruplets is still
29 As an example, the :doc:`compute improper/local <compute_improper_local>` command can be used to
30 compute the chi values for the list of quadruplets of improper atoms
32 command. If no improper style is defined, this command cannot be
36 section for any improper style. Similarly, any improper_coeff commands
37 will only be checked for the improper type number and the rest ignored.
40 used for all improper types, though no additional values are
H A Dcompute_improper_local.rst1 .. index:: compute improper/local
3 compute improper/local command
11 compute ID group-ID improper/local value1 value2 ...
14 * improper/local = style name of this compute command
20 *chi* = tabulate improper angles
27 compute 1 all improper/local chi
32 Define a computation that calculates properties of individual improper
38 the individual improper styles listed on
42 the atoms owned on a processor and their impropers. An improper will
43 only be included if all 4 atoms in the improper are in the specified
[all …]
H A Dimproper_cvff.rst28 The *cvff* improper style uses the potential
34 where phi is the improper dihedral angle.
36 If the 4 atoms in an improper quadruplet (listed in the data file read
38 the improper dihedral angle is between the plane of I,J,K and the
40 angle, the formula for this improper style is the same as for
46 improper to be defined between the 4 atoms.
48 The following coefficients must be defined for each improper type via
67 This improper style can only be used if LAMMPS was built with the
H A Dcompute_improper.rst1 .. index:: compute improper
3 compute improper command
11 compute ID group-ID improper
14 * improper = style name of this compute command
21 compute 1 all improper
26 Define a computation that extracts the improper energy calculated by
27 each of the improper sub-styles used in the :doc:`improper_style hybrid <improper_hybrid>` command.…
H A Dimproper_none.rst23 Using an improper style of none means improper forces and energies are
24 not computed, even if quadruplets of improper atoms were listed in the
28 calculate improper statistics, but compute no improper interactions.
/dports/science/nwchem-data/nwchem-7.0.2-release/src/java/
H A DSegment.java10 public ImproperDefinition[] improper; field in Segment
150 if(improper[i].atomk>improper[j].atomk || in order()
151 (improper[i].atomk==improper[j].atomk && improper[i].atoml>improper[j].atoml) || in order()
152 …(improper[i].atomk==improper[j].atomk && improper[i].atoml==improper[j].atoml && improper[i].atomi… in order()
153 (improper[i].atomk==improper[j].atomk && improper[i].atoml==improper[j].atoml && in order()
154 improper[i].atomi==improper[j].atomi && improper[i].atomj>improper[j].atomj)){ in order()
155 otemp=improper[i]; improper[i]=improper[j]; improper[j]=otemp; in order()
263 file.printf("%5d",improper[i].atomi); in write()
264 file.printf("%5d",improper[i].atomj); in write()
265 file.printf("%5d",improper[i].atomk); in write()
[all …]
H A Dnwchem_Segment.java862 … if(idt[ToSgm.improper[j].atomi]==ida[number][0] && idt[ToSgm.improper[j].atomj]==ida[number][1] in actionPerformed()
863 …&& idt[ToSgm.improper[j].atomk]==ida[number][2] && idt[ToSgm.improper[j].atoml]==ida[number][3]) j… in actionPerformed()
864 … if(idt[ToSgm.improper[j].atomi]==ida[number][1] && idt[ToSgm.improper[j].atomj]==ida[number][0] in actionPerformed()
865 …&& idt[ToSgm.improper[j].atomk]==ida[number][2] && idt[ToSgm.improper[j].atoml]==ida[number][3]) j… in actionPerformed()
866 … if(idt[ToSgm.improper[j].atomi]==ida[number][0] && idt[ToSgm.improper[j].atomj]==ida[number][3] in actionPerformed()
867 …&& idt[ToSgm.improper[j].atomk]==ida[number][2] && idt[ToSgm.improper[j].atoml]==ida[number][1]) j… in actionPerformed()
868 … if(idt[ToSgm.improper[j].atomi]==ida[number][3] && idt[ToSgm.improper[j].atomj]==ida[number][0] in actionPerformed()
869 …&& idt[ToSgm.improper[j].atomk]==ida[number][2] && idt[ToSgm.improper[j].atoml]==ida[number][1]) j… in actionPerformed()
870 … if(idt[ToSgm.improper[j].atomi]==ida[number][1] && idt[ToSgm.improper[j].atomj]==ida[number][3] in actionPerformed()
872 … if(idt[ToSgm.improper[j].atomi]==ida[number][3] && idt[ToSgm.improper[j].atomj]==ida[number][1] in actionPerformed()
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/java/
H A DSegment.java10 public ImproperDefinition[] improper; field in Segment
150 if(improper[i].atomk>improper[j].atomk || in order()
151 (improper[i].atomk==improper[j].atomk && improper[i].atoml>improper[j].atoml) || in order()
152 …(improper[i].atomk==improper[j].atomk && improper[i].atoml==improper[j].atoml && improper[i].atomi… in order()
153 (improper[i].atomk==improper[j].atomk && improper[i].atoml==improper[j].atoml && in order()
154 improper[i].atomi==improper[j].atomi && improper[i].atomj>improper[j].atomj)){ in order()
155 otemp=improper[i]; improper[i]=improper[j]; improper[j]=otemp; in order()
263 file.printf("%5d",improper[i].atomi); in write()
264 file.printf("%5d",improper[i].atomj); in write()
265 file.printf("%5d",improper[i].atomk); in write()
[all …]
H A Dnwchem_Segment.java862 … if(idt[ToSgm.improper[j].atomi]==ida[number][0] && idt[ToSgm.improper[j].atomj]==ida[number][1] in actionPerformed()
863 …&& idt[ToSgm.improper[j].atomk]==ida[number][2] && idt[ToSgm.improper[j].atoml]==ida[number][3]) j… in actionPerformed()
864 … if(idt[ToSgm.improper[j].atomi]==ida[number][1] && idt[ToSgm.improper[j].atomj]==ida[number][0] in actionPerformed()
865 …&& idt[ToSgm.improper[j].atomk]==ida[number][2] && idt[ToSgm.improper[j].atoml]==ida[number][3]) j… in actionPerformed()
866 … if(idt[ToSgm.improper[j].atomi]==ida[number][0] && idt[ToSgm.improper[j].atomj]==ida[number][3] in actionPerformed()
867 …&& idt[ToSgm.improper[j].atomk]==ida[number][2] && idt[ToSgm.improper[j].atoml]==ida[number][1]) j… in actionPerformed()
868 … if(idt[ToSgm.improper[j].atomi]==ida[number][3] && idt[ToSgm.improper[j].atomj]==ida[number][0] in actionPerformed()
869 …&& idt[ToSgm.improper[j].atomk]==ida[number][2] && idt[ToSgm.improper[j].atoml]==ida[number][1]) j… in actionPerformed()
870 … if(idt[ToSgm.improper[j].atomi]==ida[number][1] && idt[ToSgm.improper[j].atomj]==ida[number][3] in actionPerformed()
872 … if(idt[ToSgm.improper[j].atomi]==ida[number][3] && idt[ToSgm.improper[j].atomj]==ida[number][1] in actionPerformed()
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/unittest/force-styles/
H A Dtest_improper_style.cpp161 if (!lmp->force->improper) { in restart_lammps()
347 auto improper = lmp->force->improper; in TEST() local
368 stress = improper->virial; in TEST()
380 stress = improper->virial; in TEST()
415 improper = lmp->force->improper; in TEST()
478 improper = lmp->force->improper; in TEST()
508 improper = lmp->force->improper; in TEST()
577 auto improper = lmp->force->improper; in TEST() local
599 stress = improper->virial; in TEST()
611 stress = improper->virial; in TEST()
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/src/
H A Dcompute_improper.cpp40 improper = (ImproperHybrid *) force->improper_match("hybrid"); in ComputeImproper()
41 if (!improper) in ComputeImproper()
44 size_vector = nsub = improper->nstyles; in ComputeImproper()
64 improper = (ImproperHybrid *) force->improper_match("hybrid"); in init()
65 if (!improper) in init()
68 if (improper->nstyles != nsub) in init()
81 emine[i] = improper->styles[i]->energy; in compute_vector()
/dports/science/py-pymol/pymol-open-source-2.4.0/modules/chempy/tinker/
H A Damber.py172 self.improper = {}
365 self.improper = {}
366 impr = self.improper
522 self.improper = {}
524 improper = top.improper
784 improper = {}
798 self.improper[kee][1],self.improper[kee][2]))
800 improper = {}
904 improper = {}
911 improper[kee] = a
[all …]
/dports/devel/plan9port/plan9port-1f098efb7370a0b28306d10681e21883fb1c1507/lp/process/
H A Dgeneric22 case *; echo $FILETYPE(2) -T$FILETYPE(5) output is improper for $LPDEST >[1=2]
30 case *; echo $FILETYPE file is improper for $LPDEST >[1=2]
57 case *; echo $FILETYPE(2) file is improper for $LPDEST >[1=2]
64 case *; echo $FILETYPE(2) file is improper for $LPDEST >[1=2]
69 case *; echo $FILETYPE(2) file is improper for $LPDEST >[1=2]
74 case *; echo $FILETYPE(2) file is improper for $LPDEST >[1=2]
78 case *; echo $FILETYPE(2) file is improper for $LPDEST >[1=2]
102 echo $FILETYPE(2) file is improper for $LPDEST >[1=2]
/dports/science/lammps/lammps-stable_29Sep2021/src/KOKKOS/
H A Dverlet_kokkos.cpp145 if (force->improper) { in setup()
146 atomKK->sync(force->improper->execution_space,force->improper->datamask_read); in setup()
147 force->improper->compute(eflag,vflag); in setup()
148 atomKK->modified(force->improper->execution_space,force->improper->datamask_modify); in setup()
234 if (force->improper) { in setup_minimal()
235 atomKK->sync(force->improper->execution_space,force->improper->datamask_read); in setup_minimal()
236 force->improper->compute(eflag,vflag); in setup_minimal()
237 atomKK->modified(force->improper->execution_space,force->improper->datamask_modify); in setup_minimal()
423 if (atomKK->molecular && force->improper) { in run()
480 if (force->improper) { in run()
[all …]
/dports/lang/chez-scheme/ChezScheme-9.5.4/s/
H A D5_2.ss74 (define improper-list-error
86 (define index-range/improper-list-error
335 (define improper-alist
398 (define improper-list
400 ($oops who "improper list ~s" ls)))
498 (define improper-list
537 (improper-list 'remq ls))))
544 (improper-list 'remv ls))))
556 (improper-list 'remove ls))))
586 (improper-list 'remp ls))))
[all …]
/dports/lang/racket/racket-8.3/src/ChezScheme/s/
H A D5_2.ss74 (define improper-list-error
89 (define index-range/improper-list-error
338 (define improper-alist
401 (define improper-list
403 ($oops who "improper list ~s" ls)))
501 (define improper-list
540 (improper-list 'remq ls))))
547 (improper-list 'remv ls))))
559 (improper-list 'remove ls))))
589 (improper-list 'remp ls))))
[all …]

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