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Merge branch 'develop' of https://github.com/lammps/lammps into kk_occupancy

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Stan Moore
2023-01-04 19:59:32 +00:00
parent aee3ba7c6b e902b7a8f1
commit 8644a6601d
39 changed files with 548 additions and 724 deletions
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62
doc/src/Fortran.rst
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@ -5,46 +5,58 @@ The :f:mod:`LIBLAMMPS` module provides an interface to call LAMMPS from
Fortran. It is based on the LAMMPS C library interface and requires a
fully Fortran 2003-compatible compiler to be compiled. It is designed
to be self-contained and not require any support functions written in C,
C++, or Fortran other than those in the C library interface and the module
itself.
C++, or Fortran other than those in the C library interface and the
LAMMPS Fortran module itself.
While C libraries have a defined binary interface (ABI) and can thus be
used from multiple compiler versions from different vendors as long
as they are compatible with the hosting operating system, the same is
not true for Fortran programs. Thus, the LAMMPS Fortran module needs to be
used from multiple compiler versions from different vendors as long as
they are compatible with the hosting operating system, the same is not
true for Fortran programs. Thus, the LAMMPS Fortran module needs to be
compiled alongside the code using it from the source code in
``fortran/lammps.f90``. When linking, you also need to
:doc:`link to the LAMMPS library <Build_link>`. A typical command line
for a simple program using the Fortran interface would be:
``fortran/lammps.f90`` *and* with the same compiler used to build the
rest of the Fortran code that interfaces to LAMMPS. When linking, you
also need to :doc:`link to the LAMMPS library <Build_link>`. A typical
command line for a simple program using the Fortran interface would be:
.. code-block:: bash
mpifort -o testlib.x lammps.f90 testlib.f90 -L. -llammps
Please note that the MPI compiler wrapper is only required when the
calling the library from an MPI-parallelized program. Otherwise, using
the plain Fortran compiler (gfortran, ifort, flang, etc.) will suffice.
It may be necessary to link to additional libraries, depending on how
LAMMPS was configured and whether the LAMMPS library :doc:`was compiled
as a static or dynamic library <Build_link>`.
calling the library *from* an MPI-parallelized program. Otherwise,
using the plain Fortran compiler (gfortran, ifort, flang, etc.) will
suffice, since there are no direct references to MPI library features,
definitions and subroutine calls; MPI communicators are referred to by
their integer index representation as required by the Fortran MPI
interface. It may be necessary to link to additional libraries,
depending on how LAMMPS was configured and whether the LAMMPS library
:doc:`was compiled as a static or dynamic library <Build_link>`.
If the LAMMPS library itself has been compiled with MPI support, the
resulting executable will still be able to run LAMMPS in parallel with
``mpirun``, ``mpiexec``, or equivalent. Please also note that the order
of the source files matters: the ``lammps.f90`` file needs to be
compiled first, since it provides the :f:mod:`LIBLAMMPS` module that is
imported by the Fortran code that uses the interface. A working example
can be found together with equivalent examples in C and C++ in the
``examples/COUPLE/simple`` folder of the LAMMPS distribution.
resulting executable will be able to run LAMMPS in parallel with
``mpirun``, ``mpiexec``, or equivalent. This may be either on the
"world" communicator or a sub-communicator created by the calling
Fortran code. If, on the other hand, the LAMMPS library has been
compiled **without** MPI support, each LAMMPS instance will run
independently using just one processor.
.. versionadded:: 9Oct2020
Please also note that the order of the source files matters: the
``lammps.f90`` file needs to be compiled first, since it provides the
:f:mod:`LIBLAMMPS` module that would need to be imported by the calling
Fortran code in order to uses the Fortran interface.
A working example can be found together with equivalent examples in C and
C++ in the ``examples/COUPLE/simple`` folder of the LAMMPS distribution.
.. versionchanged:: TBD
.. note::
A contributed Fortran interface that more closely resembles the C library
interface is available in the ``examples/COUPLE/fortran2`` folder. Please
see the ``README`` file in that folder for more information about it and how
to contact its author and maintainer.
A contributed Fortran interface interface is available in the
``examples/COUPLE/fortran2`` folder. However, since the completion
of the :f:mod:`LIBLAMMPS` module, this interface is now deprecated,
no longer actively maintained and will likely be removed in the
future. Please see the ``README`` file in that folder for more
information about it and how to contact its author and maintainer.
----------

6
doc/src/fix_sgcmc.rst
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@ -131,7 +131,7 @@ the parameter *window_moves* (see Sect. III.B in :ref:`Sadigh1
------------
Restart, fix_modify, output, run start/stop, minimize info
==========================================================
""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
No information about this fix is written to restart files.
@ -149,7 +149,7 @@ components of the vector represent the following quantities:
* N+2: The current global concentration of species *X* (= number of atoms of type *N* / total number of atoms)
Restrictions
============
""""""""""""
This fix is part of the MC package. It is only enabled if LAMMPS was
built with that package. See the :doc:`Build package <Build_package>`
@ -169,7 +169,7 @@ execution i.e. it only works with a single MPI process.
------------
Default
=======
"""""""
The optional parameters default to the following values:

2
examples/COUPLE/README
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@ -37,8 +37,6 @@ lammps_quest MD with quantum forces, coupling to Quest DFT code
lammps_spparks grain-growth Monte Carlo with strain via MD,
coupling to SPPARKS kinetic MC code
library collection of useful inter-code communication routines
fortran a simple wrapper on the LAMMPS library API that
can be called from Fortran
fortran2 a more sophisticated wrapper on the LAMMPS library API that
can be called from Fortran
fortran_dftb wrapper written by Nir Goldman (LLNL), as an

11
examples/COUPLE/fortran/README
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@ -1,11 +0,0 @@
libfwrapper.c is a C file that wraps a few functions of the LAMMPS
library API in src/library.h so that it can be called from Fortran.
See the couple/simple/simple_f77.f90 program for an example of a Fortran
code that does this.
See the README file in that dir for instructions on how to build a
Fortran code that uses this wrapper and links to the LAMMPS library.
This legacy wrapper is deprecated and will be removed in a future
release of LAMMPS. Please use the Fortran 90 module instead.

102
examples/COUPLE/fortran/libfwrapper.c
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@ -1,102 +0,0 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
LAMMPS development team: developers@lammps.org
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.
------------------------------------------------------------------------- */
/* libwrapper = fortran wrappers for LAMMPS library functions.
See README for compilation instructions */
#include "mpi.h"
#include "stdio.h"
#include "stdlib.h"
#include "string.h"
#include "stdint.h"
#include "library.h" /* this is a LAMMPS include file */
/* wrapper for creating a lammps instance from fortran.
since fortran has no simple way to emit a C-compatible
argument array, we don't support it. for simplicity,
the address of the pointer to the lammps object is
stored in a 64-bit integer on all platforms. */
void lammps_open_(MPI_Fint *comm, int64_t *ptr)
{
*ptr = (int64_t) lammps_open_fortran(0,NULL,*comm);
}
/* no-MPI version of the wrapper from above. */
void lammps_open_no_mpi_(int64_t *ptr)
{
void *obj;
lammps_open_no_mpi(0,NULL,&obj);
*ptr = (int64_t) obj;
}
/* wrapper for shutting down a lammps instance from fortran. */
void lammps_close_(int64_t *ptr)
{
void *obj;
obj = (void *) *ptr;
lammps_close(obj);
}
/* wrapper for passing an input file to lammps from fortran.
since fortran strings are not zero terminated, we have
to pass the length explicitly and make a copy that is. */
void lammps_file_(int64_t *ptr, char *fname, MPI_Fint *len)
{
void *obj;
char *cpy;
obj = (void *) *ptr;
cpy = (char *)calloc(*len + 1,sizeof(char));
memcpy(cpy,fname,*len);
lammps_file(obj,cpy);
free(cpy);
}
/* wrapper for passing a line input to lammps from fortran.
since fortran strings are not zero terminated, we have
to pass the length explicitly and make a copy that is. */
void lammps_command_(int64_t *ptr, char *line, MPI_Fint *len)
{
void *obj;
char *cpy;
obj = (void *) *ptr;
cpy = (char *)calloc(*len + 1,sizeof(char));
memcpy(cpy,line,*len);
lammps_command(obj,cpy);
free(cpy);
}
/* fortran wrapper to get the number of atoms from lammps.
return values require an interface in fortran, so we
make the wrapper into a procedure. */
void lammps_get_natoms_(int64_t *ptr, MPI_Fint *natoms)
{
void *obj;
obj = (void *) *ptr;
*natoms = lammps_get_natoms(obj);
}

13
examples/COUPLE/fortran2/LAMMPS.F90
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@ -1,7 +1,7 @@
!! -----------------------------------------------------------------------
! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
! www.cs.sandia.gov/~sjplimp/lammps.html
! Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
! https://www.lammps.org/ Sandia National Laboratories
! LAMMPS Development team: developers@lammps.org
!
! Copyright (2003) Sandia Corporation. Under the terms of Contract
! DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
@ -17,6 +17,15 @@
! Updated October 2020 by the author (now at the University of Missouri).
!--------------------------------------------------------------------------
!! NOTE -------------------------------------------------------------------
! This interface is obsolete and may be removed in a future release of
! LAMMPS. The interface in fortran/lammps.f90 replaces this one. That API
! is maintained by the LAMMPS developers and has documentation written for
! it; it is based loosely on this one, but binds all procedures to a lammps
! derived type. That interface was written in large
! part by the same author, but is also supported by other developers.
!--------------------------------------------------------------------------
!! LAMMPS, a Fortran 2003 module containing an interface between Fortran
!! programs and the C-style functions in library.cpp that ship with LAMMPS.
!! This file should be accompanied by LAMMPS-wrapper.cpp and LAMMPS-wrapper.h,

4
examples/COUPLE/fortran2/Makefile
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@ -17,6 +17,10 @@ CXXFLAGS = -O2 -fPIC
CPPFLAGS = -DOMPI_SKIP_MPICXX=1 -DMPICH_SKIP_MPICXX
all : liblammps_fortran.a liblammps_fortran.so
@echo "WARNING: this Fortran interface is obsolete and is no longer
maintained. See $(LAMMPS_ROOT)/fortran for the new, maintained interface
(largely written by the same author). You may continue to use this interface if
desired, but it may eventually be removed from LAMMPS."
liblammps_fortran.so : LAMMPS.o LAMMPS-wrapper.o
$(FC) $(FFLAGS) -shared -o $@ $^ $(CXXLIB)

9
examples/COUPLE/fortran2/README
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@ -1,3 +1,12 @@
!! NOTE -------------------------------------------------------------------
! This interface is obsolete and may be removed in a future release of
! LAMMPS. The interface in fortran/lammps.f90 replaces this one. That API
! is maintained by the LAMMPS developers and has documentation written for
! it; it is based loosely on this one, but binds all procedures to a lammps
! derived type. That interface was written in large
! part by the same author, but is also supported by other developers.
!--------------------------------------------------------------------------
LAMMPS.F90 defines a Fortran 2003 module, LAMMPS, which wraps all functions in
src/library.h so they can be used directly from Fortran-encoded programs.

13
examples/COUPLE/simple/README
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@ -8,9 +8,8 @@ code to perform a coupled calculation.
simple.cpp is the C++ driver
simple.c is the C driver
simple.f90 is the Fortran driver using the new Fortran module
simple_f77.f90 is the Fortran driver using the legacy Fortran wrapper
The 4 codes do the same thing, so you can compare them to see how to
The 3 codes do the same thing, so you can compare them to see how to
drive LAMMPS from each language. See python/example/simple.py
to do something similar from Python. The new Fortran driver requires
a Fortran module that uses the Fortran 03 ISO_C_BINDING module to
@ -45,12 +44,7 @@ the fortran directory:
mpifort -L${HOME}/lammps/src ../../../fortran/lammps.f90 simple.f90 -llammps -o simpleF
This builds the legacy Fortran wrapper and driver with the LAMMPS library
using the mpifort (Fortran) MPI compiler wrapper (assuming GNU gfortran).
mpifort -std=legacy -L${HOME}/lammps/src ../fortran/libfwrapper.c simple.f90 -llammps -o simpleF77
You then run simpleCC, simpleC, simpleF, or simpleF77 on a parallel machine
You then run simpleCC, simpleC, or simpleF on a parallel machine
on some number of processors Q with 2 arguments:
% mpirun -np Q simpleCC P in.lj
@ -72,8 +66,7 @@ of LAMMPS. You could add any functions you wish to this file to
manipulate LAMMPS data however you wish.
The Fortran driver is using the Fortran 03 module which uses a derived
type with type bound subroutines. Only a small subset of the C library
functions are currently accessible through the Fortran module.
type with type bound subroutines.
The C++ driver does the same thing, except that it instantiates LAMMPS
as an object first. Some of the functions in src/library.cpp can be

125
examples/COUPLE/simple/simple_f77.f90
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@ -1,125 +0,0 @@
! LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
! https://www.lammps.org/, Sandia National Laboratories
! LAMMPS development team: developers@lammps.org
!
! 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.
! f_driver = simple example of how an umbrella program
! can invoke LAMMPS as a library on some subset of procs
! Syntax: simpleF P in.lammps
! P = # of procs to run LAMMPS on
! must be <= # of procs the driver code itself runs on
! in.lammps = LAMMPS input script
! See README for compilation instructions
PROGRAM f_driver
IMPLICIT NONE
INCLUDE 'mpif.h'
INTEGER, PARAMETER :: fp=20
INTEGER :: n, narg, ierr, me, nprocs, natoms
INTEGER :: lammps, nprocs_lammps, comm_lammps
INTEGER (kind=8) :: ptr
REAL (kind=8), ALLOCATABLE :: x(:)
REAL (kind=8), PARAMETER :: epsilon=0.1
CHARACTER (len=64) :: arg
CHARACTER (len=1024) :: line
! setup MPI and various communicators
! driver runs on all procs in MPI_COMM_WORLD
! comm_lammps only has 1st P procs (could be all or any subset)
CALL mpi_init(ierr)
narg = command_argument_count()
IF (narg /= 2) THEN
PRINT *, 'Syntax: simpleF P in.lammps'
CALL mpi_abort(MPI_COMM_WORLD,1,ierr)
END IF
CALL mpi_comm_rank(MPI_COMM_WORLD,me,ierr);
CALL mpi_comm_size(MPI_COMM_WORLD,nprocs,ierr);
CALL get_command_argument(1,arg)
READ (arg,'(I10)') nprocs_lammps
IF (nprocs_lammps > nprocs) THEN
IF (me == 0) THEN
PRINT *, 'ERROR: LAMMPS cannot use more procs than available'
CALL mpi_abort(MPI_COMM_WORLD,2,ierr)
END IF
END IF
lammps = 0
IF (me < nprocs_lammps) THEN
lammps = 1
ELSE
lammps = MPI_UNDEFINED
END IF
CALL mpi_comm_split(MPI_COMM_WORLD,lammps,0,comm_lammps,ierr)
! open LAMMPS input script on rank zero
CALL get_command_argument(2,arg)
OPEN(UNIT=fp, FILE=arg, ACTION='READ', STATUS='OLD', IOSTAT=ierr)
IF (ierr /= 0) THEN
PRINT *, 'ERROR: Could not open LAMMPS input script'
CALL mpi_abort(MPI_COMM_WORLD,3,ierr);
END IF
! run the input script thru LAMMPS one line at a time until end-of-file
! driver proc 0 reads a line, Bcasts it to all procs
! (could just send it to proc 0 of comm_lammps and let it Bcast)
! all LAMMPS procs call lammps_command() on the line */
IF (lammps == 1) CALL lammps_open(comm_lammps,ptr)
n = 0
DO
IF (me == 0) THEN
READ (UNIT=fp, FMT='(A)', IOSTAT=ierr) line
n = 0
IF (ierr == 0) THEN
n = LEN(TRIM(line))
IF (n == 0 ) THEN
line = ' '
n = 1
END IF
END IF
END IF
CALL mpi_bcast(n,1,MPI_INTEGER,0,MPI_COMM_WORLD,ierr)
IF (n == 0) EXIT
CALL mpi_bcast(line,n,MPI_CHARACTER,0,MPI_COMM_WORLD,ierr)
IF (lammps == 1) CALL lammps_command(ptr,line,n)
END DO
CLOSE(UNIT=fp)
! run 10 more steps followed by a single step */
IF (lammps == 1) THEN
CALL lammps_command(ptr,'run 10',6)
CALL lammps_get_natoms(ptr,natoms)
print*,'natoms=',natoms
CALL lammps_command(ptr,'run 1',5);
END IF
! free LAMMPS object
IF (lammps == 1) CALL lammps_close(ptr);
! close down MPI
CALL mpi_finalize(ierr)
END PROGRAM f_driver

36
fortran/lammps.f90
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@ -333,6 +333,10 @@ MODULE LIBLAMMPS
CLASS(*), POINTER :: caller => NULL()
CLASS(lammps), POINTER :: lammps_instance => NULL()
END TYPE fix_external_data
! constructor to make Fortran 2003 compilers happy (F2008 should be OK)
INTERFACE fix_external_data
MODULE PROCEDURE construct_fix_external_data
END INTERFACE fix_external_data
! Array used to store Fortran-facing callback functions for fix external
TYPE(fix_external_data), DIMENSION(:), ALLOCATABLE, TARGET, SAVE :: ext_data
@ -1250,9 +1254,9 @@ CONTAINS
CALL C_F_POINTER(Catomptr(1), peratom_data%r64_mat, [nrows,ncols])
CASE (-1)
CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, &
'per-atom property ' // name // 'not found in extract_setting')
'per-atom property ' // name // ' not found in extract_setting')
CASE DEFAULT
error_msg = ''
error_msg = ' '
WRITE(error_msg,'(A,I0,A)') 'return value ', datatype, &
' from lammps_extract_atom_datatype not known [Fortran/extract_atom]'
CALL lmp_error(self, LMP_ERROR_ALL + LMP_ERROR_WORLD, error_msg)
@ -2428,7 +2432,7 @@ CONTAINS
CHARACTER(LEN=1, KIND=c_char), DIMENSION(LEN(buffer)+1), TARGET :: Cbuffer
TYPE(c_ptr) :: ptr
buffer = ''
buffer = ' '
buf_size = LEN(buffer, KIND=c_int) + 1_c_int
ptr = C_LOC(Cbuffer(1))
CALL lammps_get_os_info(ptr, INT(buf_size, KIND=c_int))
@ -2507,7 +2511,7 @@ CONTAINS
Cidx = idx - 1
Cptr = C_LOC(Cbuffer(1))
Csuccess = lammps_config_package_name(Cidx, Cptr, LEN(buffer)+1)
buffer = ''
buffer = ' '
IF (Csuccess /= 0_c_int) THEN
buffer = array2string(Cbuffer)
ELSE
@ -2566,7 +2570,7 @@ CONTAINS
CHARACTER(LEN=1, KIND=c_char), DIMENSION(LEN(buffer)+1), TARGET :: Cbuffer
TYPE(c_ptr) :: Cptr
buffer = ''
buffer = ' '
buf_size = LEN(buffer) + 1
Cptr = C_LOC(Cbuffer)
CALL lammps_get_gpu_device_info(Cptr, buf_size)
@ -2609,7 +2613,7 @@ CONTAINS
CHARACTER(LEN=1, KIND=c_char), DIMENSION(LEN(buffer)+1), TARGET :: Cbuffer
TYPE(c_ptr) :: Ccategory, Cptr
buffer = ''
buffer = ' '
buf_size = LEN(buffer, KIND=c_int) + 1_c_int
Ccategory = f2c_string(category)
Cptr = C_LOC(Cbuffer)
@ -2660,7 +2664,7 @@ CONTAINS
TYPE(c_ptr) :: Ccategory, Cptr
CHARACTER(LEN=1, KIND=c_char), DIMENSION(LEN(buffer)+1), TARGET :: Cbuffer
buffer = ''
buffer = ' '
Ccategory = f2c_string(category)
buf_size = LEN(buffer, KIND=c_int)
Cptr = C_LOC(Cbuffer(1))
@ -2690,8 +2694,8 @@ CONTAINS
stylebuf = c2f_string(Cstylebuf)
namebuf = c2f_string(Cnamebuf)
ELSE
stylebuf = ''
namebuf = ''
stylebuf = ' '
namebuf = ' '
CALL lmp_error(self, LMP_ERROR_WARNING + LMP_ERROR_WORLD, &
'call to lammps_plugin_name failed [Fortran/plugin_name]')
END IF
@ -2786,6 +2790,12 @@ CONTAINS
END IF
END SUBROUTINE lmp_decode_image_flags_bigbig
! constructor for fix_external_data that avoids a warning with Fortran 2003
! compilers
TYPE(fix_external_data) FUNCTION construct_fix_external_data()
construct_fix_external_data%id = ' '
END FUNCTION construct_fix_external_data
! equivalent function to lammps_set_fix_external_callback for -DSMALLSMALL
! note that "caller" is wrapped into a fix_external_data derived type along
! with the fix id and the Fortran calling function.
@ -3033,7 +3043,7 @@ CONTAINS
&[Fortran/fix_external_set_energy_peratom]')
END IF
Cid = f2c_string(id)
Ceng = C_LOC(eng)
Ceng = C_LOC(eng(1))
CALL lammps_fix_external_set_energy_peratom(self%handle, Cid, Ceng)
CALL lammps_free(Cid)
END SUBROUTINE lmp_fix_external_set_energy_peratom
@ -3125,7 +3135,7 @@ CONTAINS
CHARACTER(LEN=1, KIND=c_char), DIMENSION(LEN(buffer)+1), TARGET :: Cbuffer
TYPE(c_ptr) :: Cptr
buffer = ''
buffer = ' '
IF (lmp_has_error(self)) THEN
buflen = LEN(buffer, KIND=c_int) + 1_c_int
Cptr = C_LOC(Cbuffer(1))
@ -3135,7 +3145,7 @@ CONTAINS
status = Cstatus
END IF
ELSE
buffer = ''
buffer = ' '
IF (PRESENT(status)) THEN
status = 0
END IF
@ -3401,7 +3411,7 @@ CONTAINS
INTEGER :: n
IF (.NOT. C_ASSOCIATED(ptr)) THEN
f_string = ''
f_string = ' '
ELSE
n = INT(c_strlen(ptr), KIND=KIND(n))
CALL C_F_POINTER(ptr, c_string, [n+1])

16
lib/gpu/lal_dpd.cpp
View File

@ -99,16 +99,25 @@ int DPDT::init(const int ntypes,
cutsq.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
this->atom->type_pack1(ntypes,lj_types,cutsq,host_rsq,host_cutsq);
double special_sqrt[4];
special_sqrt[0] = sqrt(host_special_lj[0]);
special_sqrt[1] = sqrt(host_special_lj[1]);
special_sqrt[2] = sqrt(host_special_lj[2]);
special_sqrt[3] = sqrt(host_special_lj[3]);
UCL_H_Vec<double> dview;
sp_lj.alloc(4,*(this->ucl_device),UCL_READ_ONLY);
dview.view(host_special_lj,4,*(this->ucl_device));
ucl_copy(sp_lj,dview,false);
sp_sqrt.alloc(4,*(this->ucl_device),UCL_READ_ONLY);
dview.view(special_sqrt,4,*(this->ucl_device));
ucl_copy(sp_sqrt,dview,false);
_tstat_only = 0;
if (tstat_only) _tstat_only=1;
_allocated=true;
this->_max_bytes=coeff.row_bytes()+cutsq.row_bytes()+sp_lj.row_bytes();
this->_max_bytes=coeff.row_bytes()+cutsq.row_bytes()+sp_lj.row_bytes()+sp_sqrt.row_bytes();
return 0;
}
@ -121,6 +130,7 @@ void DPDT::clear() {
coeff.clear();
cutsq.clear();
sp_lj.clear();
sp_sqrt.clear();
this->clear_atomic();
}
@ -144,7 +154,7 @@ int DPDT::loop(const int eflag, const int vflag) {
this->time_pair.start();
if (shared_types) {
this->k_pair_sel->set_size(GX,BX);
this->k_pair_sel->run(&this->atom->x, &coeff, &sp_lj,
this->k_pair_sel->run(&this->atom->x, &coeff, &sp_lj, &sp_sqrt,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->ans->force, &this->ans->engv, &eflag,
&vflag, &ainum, &nbor_pitch, &this->atom->v, &cutsq,
@ -152,7 +162,7 @@ int DPDT::loop(const int eflag, const int vflag) {
&this->_tstat_only, &this->_threads_per_atom);
} else {
this->k_pair.set_size(GX,BX);
this->k_pair.run(&this->atom->x, &coeff, &_lj_types, &sp_lj,
this->k_pair.run(&this->atom->x, &coeff, &_lj_types, &sp_lj, &sp_sqrt,
&this->nbor->dev_nbor, &this->_nbor_data->begin(),
&this->ans->force, &this->ans->engv, &eflag, &vflag,
&ainum, &nbor_pitch, &this->atom->v, &cutsq, &this->_dtinvsqrt,

24
lib/gpu/lal_dpd.cu
View File

@ -165,6 +165,7 @@ __kernel void k_dpd(const __global numtyp4 *restrict x_,
const __global numtyp4 *restrict coeff,
const int lj_types,
const __global numtyp *restrict sp_lj,
const __global numtyp *restrict sp_sqrt,
const __global int * dev_nbor,
const __global int * dev_packed,
__global acctyp4 *restrict ans,
@ -200,11 +201,12 @@ __kernel void k_dpd(const __global numtyp4 *restrict x_,
numtyp4 iv; fetch4(iv,i,vel_tex); //v_[i];
int itag=iv.w;
numtyp factor_dpd;
numtyp factor_dpd, factor_sqrt;
for ( ; nbor<nbor_end; nbor+=n_stride) {
int j=dev_packed[nbor];
factor_dpd = sp_lj[sbmask(j)];
factor_sqrt = sp_sqrt[sbmask(j)];
j &= NEIGHMASK;
numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
@ -245,8 +247,9 @@ __kernel void k_dpd(const __global numtyp4 *restrict x_,
numtyp force = (numtyp)0.0;
if (!tstat_only) force = coeff[mtype].x*wd;
force -= coeff[mtype].y*wd*wd*dot*rinv;
force += coeff[mtype].z*wd*randnum*dtinvsqrt;
force*=factor_dpd*rinv;
force *= factor_dpd;
force += factor_sqrt*coeff[mtype].z*wd*randnum*dtinvsqrt;
force*=rinv;
f.x+=delx*force;
f.y+=dely*force;
@ -278,6 +281,7 @@ __kernel void k_dpd(const __global numtyp4 *restrict x_,
__kernel void k_dpd_fast(const __global numtyp4 *restrict x_,
const __global numtyp4 *restrict coeff_in,
const __global numtyp *restrict sp_lj_in,
const __global numtyp *restrict sp_sqrt_in,
const __global int * dev_nbor,
const __global int * dev_packed,
__global acctyp4 *restrict ans,
@ -295,8 +299,10 @@ __kernel void k_dpd_fast(const __global numtyp4 *restrict x_,
#ifndef ONETYPE
__local numtyp4 coeff[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
__local numtyp sp_lj[4];
__local numtyp sp_sqrt[4];
if (tid<4)
sp_lj[tid]=sp_lj_in[tid];
sp_sqrt[tid]=sp_sqrt_in[tid];
if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
coeff[tid]=coeff_in[tid];
}
@ -333,12 +339,15 @@ __kernel void k_dpd_fast(const __global numtyp4 *restrict x_,
numtyp4 iv; fetch4(iv,i,vel_tex); //v_[i];
int itag=iv.w;
numtyp factor_dpd;
#ifndef ONETYPE
numtyp factor_dpd, factor_sqrt;
#endif
for ( ; nbor<nbor_end; nbor+=n_stride) {
int j=dev_packed[nbor];
#ifndef ONETYPE
factor_dpd = sp_lj[sbmask(j)];
factor_sqrt = sp_sqrt[sbmask(j)];
j &= NEIGHMASK;
#endif
@ -390,12 +399,13 @@ __kernel void k_dpd_fast(const __global numtyp4 *restrict x_,
numtyp force = (numtyp)0.0;
if (!tstat_only) force = coeffx*wd;
force -= coeffy*wd*wd*dot*rinv;
force += coeffz*wd*randnum*dtinvsqrt;
#ifndef ONETYPE
force*=factor_dpd*rinv;
force *= factor_dpd;
force += factor_sqrt*coeffz*wd*randnum*dtinvsqrt;
#else
force*=rinv;
force += coeffz*wd*randnum*dtinvsqrt;
#endif
force*=rinv;
f.x+=delx*force;
f.y+=dely*force;

2
lib/gpu/lal_dpd.h
View File

@ -65,7 +65,7 @@ class DPD : public BaseDPD<numtyp, acctyp> {
UCL_D_Vec<numtyp> cutsq;
/// Special LJ values
UCL_D_Vec<numtyp> sp_lj;
UCL_D_Vec<numtyp> sp_lj, sp_sqrt;
/// If atom type constants fit in shared memory, use fast kernels
bool shared_types;

13
src/DPD-BASIC/pair_dpd.cpp
View File

@ -68,7 +68,7 @@ void PairDPD::compute(int eflag, int vflag)
int i,j,ii,jj,inum,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
double vxtmp,vytmp,vztmp,delvx,delvy,delvz;
double rsq,r,rinv,dot,wd,randnum,factor_dpd;
double rsq,r,rinv,dot,wd,randnum,factor_dpd,factor_sqrt;
int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = 0.0;
@ -105,6 +105,7 @@ void PairDPD::compute(int eflag, int vflag)
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
factor_dpd = special_lj[sbmask(j)];
factor_sqrt = special_sqrt[sbmask(j)];
j &= NEIGHMASK;
delx = xtmp - x[j][0];
@ -127,11 +128,13 @@ void PairDPD::compute(int eflag, int vflag)
// conservative force = a0 * wd
// drag force = -gamma * wd^2 * (delx dot delv) / r
// random force = sigma * wd * rnd * dtinvsqrt;
// random force must be scaled by sqrt(factor_dpd)
fpair = a0[itype][jtype]*wd;
fpair -= gamma[itype][jtype]*wd*wd*dot*rinv;
fpair += sigma[itype][jtype]*wd*randnum*dtinvsqrt;
fpair *= factor_dpd*rinv;
fpair *= factor_dpd;
fpair += factor_sqrt*sigma[itype][jtype]*wd*randnum*dtinvsqrt;
fpair *= rinv;
f[i][0] += delx*fpair;
f[i][1] += dely*fpair;
@ -263,6 +266,10 @@ void PairDPD::init_style()
error->warning(FLERR, "Pair dpd needs newton pair on for momentum conservation");
neighbor->add_request(this);
// precompute random force scaling factors
for (int i = 0; i < 4; ++i) special_sqrt[i] = sqrt(force->special_lj[i]);
}
/* ----------------------------------------------------------------------

1
src/DPD-BASIC/pair_dpd.h
View File

@ -43,6 +43,7 @@ class PairDPD : public Pair {
protected:
double cut_global, temperature;
double special_sqrt[4];
int seed;
double **cut;
double **a0, **gamma;

41
src/DPD-BASIC/pair_dpd_ext.cpp
View File

@ -73,7 +73,8 @@ void PairDPDExt::compute(int eflag, int vflag)
int i,j,ii,jj,inum,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpairx,fpairy,fpairz,fpair;
double vxtmp,vytmp,vztmp,delvx,delvy,delvz;
double rsq,r,rinv,dot,wd,wdPar,wdPerp,randnum,randnumx,randnumy,randnumz,factor_dpd;
double rsq,r,rinv,dot,wd,wdPar,wdPerp,randnum,randnumx,randnumy,randnumz;
double prefactor_g,prefactor_s,factor_dpd,factor_sqrt;
double P[3][3];
int *ilist,*jlist,*numneigh,**firstneigh;
@ -111,6 +112,7 @@ void PairDPDExt::compute(int eflag, int vflag)
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
factor_dpd = special_lj[sbmask(j)];
factor_sqrt = special_sqrt[sbmask(j)];
j &= NEIGHMASK;
delx = xtmp - x[j][0];
@ -154,33 +156,26 @@ void PairDPDExt::compute(int eflag, int vflag)
// drag force - parallel
fpair -= gamma[itype][jtype]*wdPar*wdPar*dot*rinv;
fpair *= factor_dpd;
// random force - parallel
fpair += sigma[itype][jtype]*wdPar*randnum*dtinvsqrt;
fpair += factor_sqrt*sigma[itype][jtype]*wdPar*randnum*dtinvsqrt;
fpairx = fpair*rinv*delx;
fpairy = fpair*rinv*dely;
fpairz = fpair*rinv*delz;
// drag force - perpendicular
fpairx -= gammaT[itype][jtype]*wdPerp*wdPerp*
(P[0][0]*delvx + P[0][1]*delvy + P[0][2]*delvz);
fpairy -= gammaT[itype][jtype]*wdPerp*wdPerp*
(P[1][0]*delvx + P[1][1]*delvy + P[1][2]*delvz);
fpairz -= gammaT[itype][jtype]*wdPerp*wdPerp*
(P[2][0]*delvx + P[2][1]*delvy + P[2][2]*delvz);
prefactor_g = factor_dpd*gammaT[itype][jtype]*wdPerp*wdPerp;
fpairx -= prefactor_g * (P[0][0]*delvx + P[0][1]*delvy + P[0][2]*delvz);
fpairy -= prefactor_g * (P[1][0]*delvx + P[1][1]*delvy + P[1][2]*delvz);
fpairz -= prefactor_g * (P[2][0]*delvx + P[2][1]*delvy + P[2][2]*delvz);
// random force - perpendicular
fpairx += sigmaT[itype][jtype]*wdPerp*
(P[0][0]*randnumx + P[0][1]*randnumy + P[0][2]*randnumz)*dtinvsqrt;
fpairy += sigmaT[itype][jtype]*wdPerp*
(P[1][0]*randnumx + P[1][1]*randnumy + P[1][2]*randnumz)*dtinvsqrt;
fpairz += sigmaT[itype][jtype]*wdPerp*
(P[2][0]*randnumx + P[2][1]*randnumy + P[2][2]*randnumz)*dtinvsqrt;
fpairx *= factor_dpd;
fpairy *= factor_dpd;
fpairz *= factor_dpd;
prefactor_s = factor_sqrt * sigmaT[itype][jtype]*wdPerp * dtinvsqrt;
fpairx += prefactor_s * (P[0][0]*randnumx + P[0][1]*randnumy + P[0][2]*randnumz);
fpairy += prefactor_s * (P[1][0]*randnumx + P[1][1]*randnumy + P[1][2]*randnumz);
fpairz += prefactor_s * (P[2][0]*randnumx + P[2][1]*randnumy + P[2][2]*randnumz);
f[i][0] += fpairx;
f[i][1] += fpairy;
@ -198,10 +193,8 @@ void PairDPDExt::compute(int eflag, int vflag)
evdwl = 0.5*a0[itype][jtype]*cut[itype][jtype] * wd*wd;
evdwl *= factor_dpd;
}
if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,
evdwl,0.0,
fpairx, fpairy, fpairz,
delx,dely,delz);
if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,evdwl,0.0,fpairx,fpairy,fpairz,
delx,dely,delz);
}
}
}
@ -332,6 +325,10 @@ void PairDPDExt::init_style()
error->warning(FLERR, "Pair dpd needs newton pair on for momentum conservation");
neighbor->add_request(this);
// precompute random force scaling factors
for (int i = 0; i < 4; ++i) special_sqrt[i] = sqrt(force->special_lj[i]);
}
/* ----------------------------------------------------------------------

1
src/DPD-BASIC/pair_dpd_ext.h
View File

@ -43,6 +43,7 @@ class PairDPDExt : public Pair {
protected:
double cut_global, temperature;
double special_sqrt[4];
int seed;
double **cut;
double **a0, **gamma, **gammaT;

32
src/DPD-BASIC/pair_dpd_ext_tstat.cpp
View File

@ -47,7 +47,8 @@ void PairDPDExtTstat::compute(int eflag, int vflag)
int i,j,ii,jj,inum,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,fpairx,fpairy,fpairz,fpair;
double vxtmp,vytmp,vztmp,delvx,delvy,delvz;
double rsq,r,rinv,dot,wd,wdPar,wdPerp,randnum,randnumx,randnumy,randnumz,factor_dpd;
double rsq,r,rinv,dot,wd,wdPar,wdPerp,randnum,randnumx,randnumy,randnumz;
double prefactor_g,prefactor_s,factor_dpd,factor_sqrt;
double P[3][3];
int *ilist,*jlist,*numneigh,**firstneigh;
@ -99,6 +100,7 @@ void PairDPDExtTstat::compute(int eflag, int vflag)
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
factor_dpd = special_lj[sbmask(j)];
factor_sqrt = special_sqrt[sbmask(j)];
j &= NEIGHMASK;
delx = xtmp - x[j][0];
@ -138,34 +140,26 @@ void PairDPDExtTstat::compute(int eflag, int vflag)
randnumz = random->gaussian();
// drag force - parallel
fpair = -gamma[itype][jtype]*wdPar*wdPar*dot*rinv;
fpair = -factor_dpd * gamma[itype][jtype]*wdPar*wdPar*dot*rinv;
// random force - parallel
fpair += sigma[itype][jtype]*wdPar*randnum*dtinvsqrt;
fpair += factor_sqrt*sigma[itype][jtype]*wdPar*randnum*dtinvsqrt;
fpairx = fpair*rinv*delx;
fpairy = fpair*rinv*dely;
fpairz = fpair*rinv*delz;
// drag force - perpendicular
fpairx -= gammaT[itype][jtype]*wdPerp*wdPerp*
(P[0][0]*delvx + P[0][1]*delvy + P[0][2]*delvz);
fpairy -= gammaT[itype][jtype]*wdPerp*wdPerp*
(P[1][0]*delvx + P[1][1]*delvy + P[1][2]*delvz);
fpairz -= gammaT[itype][jtype]*wdPerp*wdPerp*
(P[2][0]*delvx + P[2][1]*delvy + P[2][2]*delvz);
prefactor_g = factor_dpd*gammaT[itype][jtype]*wdPerp*wdPerp;
fpairx -= prefactor_g * (P[0][0]*delvx + P[0][1]*delvy + P[0][2]*delvz);
fpairy -= prefactor_g * (P[1][0]*delvx + P[1][1]*delvy + P[1][2]*delvz);
fpairz -= prefactor_g * (P[2][0]*delvx + P[2][1]*delvy + P[2][2]*delvz);
// random force - perpendicular
fpairx += sigmaT[itype][jtype]*wdPerp*
(P[0][0]*randnumx + P[0][1]*randnumy + P[0][2]*randnumz)*dtinvsqrt;
fpairy += sigmaT[itype][jtype]*wdPerp*
(P[1][0]*randnumx + P[1][1]*randnumy + P[1][2]*randnumz)*dtinvsqrt;
fpairz += sigmaT[itype][jtype]*wdPerp*
(P[2][0]*randnumx + P[2][1]*randnumy + P[2][2]*randnumz)*dtinvsqrt;
fpairx *= factor_dpd;
fpairy *= factor_dpd;
fpairz *= factor_dpd;
prefactor_s = factor_sqrt * sigmaT[itype][jtype]*wdPerp * dtinvsqrt;
fpairx += prefactor_s * (P[0][0]*randnumx + P[0][1]*randnumy + P[0][2]*randnumz);
fpairy += prefactor_s * (P[1][0]*randnumx + P[1][1]*randnumy + P[1][2]*randnumz);
fpairz += prefactor_s * (P[2][0]*randnumx + P[2][1]*randnumy + P[2][2]*randnumz);
f[i][0] += fpairx;
f[i][1] += fpairy;

9
src/DPD-BASIC/pair_dpd_tstat.cpp
View File

@ -43,7 +43,7 @@ void PairDPDTstat::compute(int eflag, int vflag)
int i,j,ii,jj,inum,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,fpair;
double vxtmp,vytmp,vztmp,delvx,delvy,delvz;
double rsq,r,rinv,dot,wd,randnum,factor_dpd;
double rsq,r,rinv,dot,wd,randnum,factor_dpd,factor_sqrt;
int *ilist,*jlist,*numneigh,**firstneigh;
ev_init(eflag,vflag);
@ -91,6 +91,7 @@ void PairDPDTstat::compute(int eflag, int vflag)
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
factor_dpd = special_lj[sbmask(j)];
factor_sqrt = special_sqrt[sbmask(j)];
j &= NEIGHMASK;
delx = xtmp - x[j][0];
@ -113,9 +114,9 @@ void PairDPDTstat::compute(int eflag, int vflag)
// drag force = -gamma * wd^2 * (delx dot delv) / r
// random force = sigma * wd * rnd * dtinvsqrt;
fpair = -gamma[itype][jtype]*wd*wd*dot*rinv;
fpair += sigma[itype][jtype]*wd*randnum*dtinvsqrt;
fpair *= factor_dpd*rinv;
fpair = -factor_dpd*gamma[itype][jtype]*wd*wd*dot*rinv;
fpair += factor_sqrt*sigma[itype][jtype]*wd*randnum*dtinvsqrt;
fpair *= rinv;
f[i][0] += delx*fpair;
f[i][1] += dely*fpair;

12
src/GPU/pair_dpd_gpu.cpp
View File

@ -313,7 +313,7 @@ void PairDPDGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */, in
int i, j, ii, jj, jnum, itype, jtype;
double xtmp, ytmp, ztmp, delx, dely, delz, evdwl, fpair;
double vxtmp, vytmp, vztmp, delvx, delvy, delvz;
double rsq, r, rinv, dot, wd, randnum, factor_dpd;
double rsq, r, rinv, dot, wd, randnum, factor_dpd, factor_sqrt;
int *jlist;
tagint itag, jtag;
@ -344,6 +344,7 @@ void PairDPDGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */, in
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
factor_dpd = special_lj[sbmask(j)];
factor_sqrt = special_sqrt[sbmask(j)];
j &= NEIGHMASK;
delx = xtmp - x[j][0];
@ -376,10 +377,11 @@ void PairDPDGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */, in
// drag force = -gamma * wd^2 * (delx dot delv) / r
// random force = sigma * wd * rnd * dtinvsqrt;
fpair = a0[itype][jtype] * wd;
fpair -= gamma[itype][jtype] * wd * wd * dot * rinv;
fpair += sigma[itype][jtype] * wd * randnum * dtinvsqrt;
fpair *= factor_dpd * rinv;
fpair = a0[itype][jtype]*wd;
fpair -= gamma[itype][jtype]*wd*wd*dot*rinv;
fpair *= factor_dpd;
fpair += factor_sqrt*sigma[itype][jtype]*wd*randnum*dtinvsqrt;
fpair *= rinv;
f[i][0] += delx * fpair;
f[i][1] += dely * fpair;

9
src/GPU/pair_dpd_tstat_gpu.cpp
View File

@ -329,7 +329,7 @@ void PairDPDTstatGPU::cpu_compute(int start, int inum, int /* eflag */, int /* v
int i, j, ii, jj, jnum, itype, jtype;
double xtmp, ytmp, ztmp, delx, dely, delz, fpair;
double vxtmp, vytmp, vztmp, delvx, delvy, delvz;
double rsq, r, rinv, dot, wd, randnum, factor_dpd;
double rsq, r, rinv, dot, wd, randnum, factor_dpd, factor_sqrt;
int *jlist;
tagint itag, jtag;
@ -360,6 +360,7 @@ void PairDPDTstatGPU::cpu_compute(int start, int inum, int /* eflag */, int /* v
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
factor_dpd = special_lj[sbmask(j)];
factor_sqrt = special_sqrt[sbmask(j)];
j &= NEIGHMASK;
delx = xtmp - x[j][0];
@ -392,9 +393,9 @@ void PairDPDTstatGPU::cpu_compute(int start, int inum, int /* eflag */, int /* v
// drag force = -gamma * wd^2 * (delx dot delv) / r
// random force = sigma * wd * rnd * dtinvsqrt;
fpair = -gamma[itype][jtype] * wd * wd * dot * rinv;
fpair += sigma[itype][jtype] * wd * randnum * dtinvsqrt;
fpair *= factor_dpd * rinv;
fpair = -factor_dpd * gamma[itype][jtype] * wd * wd * dot * rinv;
fpair += factor_sqrt * sigma[itype][jtype] * wd * randnum * dtinvsqrt;
fpair *= rinv;
f[i][0] += delx * fpair;
f[i][1] += dely * fpair;

17
src/INTEL/pair_dpd_intel.cpp
View File

@ -325,8 +325,11 @@ void PairDPDIntel::eval(const int offload, const int vflag,
const flt_t rinv = (flt_t)1.0/sqrt(rsq);
if (rinv > icut) {
flt_t factor_dpd;
if (!ONETYPE) factor_dpd = special_lj[sbindex];
flt_t factor_dpd, factor_sqrt;
if (!ONETYPE) {
factor_dpd = special_lj[sbindex];
factor_sqrt = special_lj[sbindex];
}
flt_t delvx = vxtmp - v[j].x;
flt_t delvy = vytmp - v[j].y;
@ -342,8 +345,11 @@ void PairDPDIntel::eval(const int offload, const int vflag,
gamma = parami[jtype].gamma;
sigma = parami[jtype].sigma;
}
flt_t fpair = a0 - iwd * gamma * dot + sigma * randnum * dtinvsqrt;
if (!ONETYPE) fpair *= factor_dpd;
flt_t fpair = a0 - iwd * gamma * dot;
if (!ONETYPE) {
fpair *= factor_dpd;
fpair += factor_sqrt * sigma * randnum * dtinvsqrt;
} else fpair += sigma * randnum * dtinvsqrt;
fpair *= iwd;
const flt_t fpx = fpair * delx;
@ -493,8 +499,7 @@ void PairDPDIntel::init_style()
fix->pair_init_check();
#ifdef _LMP_INTEL_OFFLOAD
if (fix->offload_balance() != 0.0)
error->all(FLERR,
"Offload for dpd/intel is not yet available. Set balance to 0.");
error->all(FLERR, "Offload for dpd/intel is not yet available. Set balance to 0.");
#endif
if (fix->precision() == FixIntel::PREC_MODE_MIXED)

41
src/KOKKOS/pair_dpd_ext_kokkos.cpp
View File

@ -41,10 +41,10 @@ using namespace LAMMPS_NS;
template<class DeviceType>
PairDPDExtKokkos<DeviceType>::PairDPDExtKokkos(class LAMMPS *lmp) :
PairDPDExt(lmp) ,
PairDPDExtKokkos<DeviceType>::PairDPDExtKokkos(class LAMMPS *_lmp) :
PairDPDExt(_lmp) ,
#ifdef DPD_USE_RAN_MARS
rand_pool(0 /* unused */, lmp)
rand_pool(0 /* unused */, _lmp)
#else
rand_pool()
#endif
@ -134,6 +134,10 @@ void PairDPDExtKokkos<DeviceType>::compute(int eflagin, int vflagin)
special_lj[1] = force->special_lj[1];
special_lj[2] = force->special_lj[2];
special_lj[3] = force->special_lj[3];
special_rf[0] = sqrt(force->special_lj[0]);
special_rf[1] = sqrt(force->special_lj[1]);
special_rf[2] = sqrt(force->special_lj[2]);
special_rf[3] = sqrt(force->special_lj[3]);
nlocal = atom->nlocal;
dtinvsqrt = 1.0/sqrt(update->dt);
@ -232,7 +236,8 @@ void PairDPDExtKokkos<DeviceType>::operator() (TagDPDExtKokkos<NEIGHFLAG,EVFLAG>
int i,j,jj,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,fpairx,fpairy,fpairz,fpair;
double vxtmp,vytmp,vztmp,delvx,delvy,delvz;
double rsq,r,rinv,dot,wd,wdPar,wdPerp,randnum,randnumx,randnumy,randnumz,factor_dpd;
double rsq,r,rinv,dot,wd,wdPar,wdPerp,randnum,randnumx,randnumy,randnumz;
double prefactor_g,prefactor_s,factor_dpd,factor_sqrt;
double fx = 0,fy = 0,fz = 0;
double evdwl = 0;
i = d_ilist[ii];
@ -249,6 +254,7 @@ void PairDPDExtKokkos<DeviceType>::operator() (TagDPDExtKokkos<NEIGHFLAG,EVFLAG>
double P[3][3];
j = d_neighbors(i,jj);
factor_dpd = special_lj[sbmask(j)];
factor_sqrt = special_rf[sbmask(j)];
j &= NEIGHMASK;
delx = xtmp - x(j,0);
@ -291,33 +297,26 @@ void PairDPDExtKokkos<DeviceType>::operator() (TagDPDExtKokkos<NEIGHFLAG,EVFLAG>
// drag force - parallel
fpair -= params(itype,jtype).gamma*wdPar*wdPar*dot*rinv;
fpair *= factor_dpd;
// random force - parallel
fpair += params(itype,jtype).sigma*wdPar*randnum*dtinvsqrt;
fpair += factor_sqrt*params(itype,jtype).sigma*wdPar*randnum*dtinvsqrt;
fpairx = fpair*rinv*delx;
fpairy = fpair*rinv*dely;
fpairz = fpair*rinv*delz;
// drag force - perpendicular
fpairx -= params(itype,jtype).gammaT*wdPerp*wdPerp*
(P[0][0]*delvx + P[0][1]*delvy + P[0][2]*delvz);
fpairy -= params(itype,jtype).gammaT*wdPerp*wdPerp*
(P[1][0]*delvx + P[1][1]*delvy + P[1][2]*delvz);
fpairz -= params(itype,jtype).gammaT*wdPerp*wdPerp*
(P[2][0]*delvx + P[2][1]*delvy + P[2][2]*delvz);
prefactor_g = factor_dpd*params(itype,jtype).gammaT*wdPerp*wdPerp;
fpairx -= prefactor_g * (P[0][0]*delvx + P[0][1]*delvy + P[0][2]*delvz);
fpairy -= prefactor_g * (P[1][0]*delvx + P[1][1]*delvy + P[1][2]*delvz);
fpairz -= prefactor_g * (P[2][0]*delvx + P[2][1]*delvy + P[2][2]*delvz);
// random force - perpendicular
fpairx += params(itype,jtype).sigmaT*wdPerp*
(P[0][0]*randnumx + P[0][1]*randnumy + P[0][2]*randnumz)*dtinvsqrt;
fpairy += params(itype,jtype).sigmaT*wdPerp*
(P[1][0]*randnumx + P[1][1]*randnumy + P[1][2]*randnumz)*dtinvsqrt;
fpairz += params(itype,jtype).sigmaT*wdPerp*
(P[2][0]*randnumx + P[2][1]*randnumy + P[2][2]*randnumz)*dtinvsqrt;
fpairx *= factor_dpd;
fpairy *= factor_dpd;
fpairz *= factor_dpd;
prefactor_s = factor_sqrt*params(itype,jtype).sigmaT*wdPerp;
fpairx += prefactor_s * (P[0][0]*randnumx + P[0][1]*randnumy + P[0][2]*randnumz)*dtinvsqrt;
fpairy += prefactor_s * (P[1][0]*randnumx + P[1][1]*randnumy + P[1][2]*randnumz)*dtinvsqrt;
fpairz += prefactor_s * (P[2][0]*randnumx + P[2][1]*randnumy + P[2][2]*randnumz)*dtinvsqrt;
fx += fpairx;
fy += fpairy;

2
src/KOKKOS/pair_dpd_ext_kokkos.h
View File

@ -80,7 +80,7 @@ class PairDPDExtKokkos : public PairDPDExt {
const F_FLOAT &fx, const F_FLOAT &fy, const F_FLOAT &fz,
const F_FLOAT &delx, const F_FLOAT &dely, const F_FLOAT &delz) const;
private:
double special_lj[4];
double special_lj[4], special_rf[4];
int eflag,vflag;
int neighflag,nlocal;
double dtinvsqrt;

44
src/KOKKOS/pair_dpd_ext_tstat_kokkos.cpp
View File

@ -41,10 +41,10 @@ using namespace LAMMPS_NS;
template<class DeviceType>
PairDPDExtTstatKokkos<DeviceType>::PairDPDExtTstatKokkos(class LAMMPS *lmp) :
PairDPDExtTstat(lmp) ,
PairDPDExtTstatKokkos<DeviceType>::PairDPDExtTstatKokkos(class LAMMPS *_lmp) :
PairDPDExtTstat(_lmp) ,
#ifdef DPD_USE_RAN_MARS
rand_pool(0 /* unused */, lmp)
rand_pool(0 /* unused */, _lmp)
#else
rand_pool()
#endif
@ -149,6 +149,10 @@ void PairDPDExtTstatKokkos<DeviceType>::compute(int eflagin, int vflagin)
special_lj[1] = force->special_lj[1];
special_lj[2] = force->special_lj[2];
special_lj[3] = force->special_lj[3];
special_rf[0] = sqrt(force->special_lj[0]);
special_rf[1] = sqrt(force->special_lj[1]);
special_rf[2] = sqrt(force->special_lj[2]);
special_rf[3] = sqrt(force->special_lj[3]);
nlocal = atom->nlocal;
dtinvsqrt = 1.0/sqrt(update->dt);
@ -233,11 +237,11 @@ void PairDPDExtTstatKokkos<DeviceType>::operator() (TagDPDExtTstatKokkos<NEIGHFL
auto v_f = ScatterViewHelper<NeedDup_v<NEIGHFLAG,DeviceType>,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f);
auto a_f = v_f.template access<AtomicDup_v<NEIGHFLAG,DeviceType>>();
int i,j,jj,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,fpairx,fpairy,fpairz,fpair;
double vxtmp,vytmp,vztmp,delvx,delvy,delvz;
double rsq,r,rinv,dot,wd,wdPar,wdPerp,randnum,randnumx,randnumy,randnumz,factor_dpd;
double rsq,r,rinv,dot,wd,wdPar,wdPerp,randnum,randnumx,randnumy,randnumz;
double prefactor_g,prefactor_s,factor_dpd,factor_sqrt;
double fx = 0,fy = 0,fz = 0;
i = d_ilist[ii];
@ -254,6 +258,7 @@ void PairDPDExtTstatKokkos<DeviceType>::operator() (TagDPDExtTstatKokkos<NEIGHFL
double P[3][3];
j = d_neighbors(i,jj);
factor_dpd = special_lj[sbmask(j)];
factor_sqrt = special_rf[sbmask(j)];
j &= NEIGHMASK;
delx = xtmp - x(j,0);
@ -292,34 +297,27 @@ void PairDPDExtTstatKokkos<DeviceType>::operator() (TagDPDExtTstatKokkos<NEIGHFL
randnumz = rand_gen.normal();
// drag force - parallel
fpair = -params(itype,jtype).gamma*wdPar*wdPar*dot*rinv;
fpair = params(itype,jtype).gamma*wdPar*wdPar*dot*rinv;
fpair *= factor_dpd;
// random force - parallel
fpair += params(itype,jtype).sigma*wdPar*randnum*dtinvsqrt;
fpair += factor_sqrt*params(itype,jtype).sigma*wdPar*randnum*dtinvsqrt;
fpairx = fpair*rinv*delx;
fpairy = fpair*rinv*dely;
fpairz = fpair*rinv*delz;
// drag force - perpendicular
fpairx -= params(itype,jtype).gammaT*wdPerp*wdPerp*
(P[0][0]*delvx + P[0][1]*delvy + P[0][2]*delvz);
fpairy -= params(itype,jtype).gammaT*wdPerp*wdPerp*
(P[1][0]*delvx + P[1][1]*delvy + P[1][2]*delvz);
fpairz -= params(itype,jtype).gammaT*wdPerp*wdPerp*
(P[2][0]*delvx + P[2][1]*delvy + P[2][2]*delvz);
prefactor_g = factor_dpd*params(itype,jtype).gammaT*wdPerp*wdPerp;
fpairx -= prefactor_g * (P[0][0]*delvx + P[0][1]*delvy + P[0][2]*delvz);
fpairy -= prefactor_g * (P[1][0]*delvx + P[1][1]*delvy + P[1][2]*delvz);
fpairz -= prefactor_g * (P[2][0]*delvx + P[2][1]*delvy + P[2][2]*delvz);
// random force - perpendicular
fpairx += params(itype,jtype).sigmaT*wdPerp*
(P[0][0]*randnumx + P[0][1]*randnumy + P[0][2]*randnumz)*dtinvsqrt;
fpairy += params(itype,jtype).sigmaT*wdPerp*
(P[1][0]*randnumx + P[1][1]*randnumy + P[1][2]*randnumz)*dtinvsqrt;
fpairz += params(itype,jtype).sigmaT*wdPerp*
(P[2][0]*randnumx + P[2][1]*randnumy + P[2][2]*randnumz)*dtinvsqrt;
fpairx *= factor_dpd;
fpairy *= factor_dpd;
fpairz *= factor_dpd;
prefactor_s = factor_sqrt*params(itype,jtype).sigmaT*wdPerp;
fpairx += prefactor_s * (P[0][0]*randnumx + P[0][1]*randnumy + P[0][2]*randnumz)*dtinvsqrt;
fpairy += prefactor_s * (P[1][0]*randnumx + P[1][1]*randnumy + P[1][2]*randnumz)*dtinvsqrt;
fpairz += prefactor_s * (P[2][0]*randnumx + P[2][1]*randnumy + P[2][2]*randnumz)*dtinvsqrt;
fx += fpairx;
fy += fpairy;

2
src/KOKKOS/pair_dpd_ext_tstat_kokkos.h
View File

@ -79,7 +79,7 @@ class PairDPDExtTstatKokkos : public PairDPDExtTstat {
const F_FLOAT &fx,const F_FLOAT &fy, const F_FLOAT &fz,
const F_FLOAT &delx,const F_FLOAT &dely, const F_FLOAT &delz) const;
private:
double special_lj[4];
double special_lj[4], special_rf[4];
int eflag,vflag;
int neighflag,nlocal;
double dtinvsqrt;

18
src/KOKKOS/pair_dpd_kokkos.cpp
View File

@ -41,10 +41,10 @@ using namespace LAMMPS_NS;
template<class DeviceType>
PairDPDKokkos<DeviceType>::PairDPDKokkos(class LAMMPS *lmp) :
PairDPD(lmp) ,
PairDPDKokkos<DeviceType>::PairDPDKokkos(class LAMMPS *_lmp) :
PairDPD(_lmp) ,
#ifdef DPD_USE_RAN_MARS
rand_pool(0 /* unused */, lmp)
rand_pool(0 /* unused */, _lmp)
#else
rand_pool()
#endif
@ -134,6 +134,10 @@ void PairDPDKokkos<DeviceType>::compute(int eflagin, int vflagin)
special_lj[1] = force->special_lj[1];
special_lj[2] = force->special_lj[2];
special_lj[3] = force->special_lj[3];
special_rf[0] = sqrt(force->special_lj[0]);
special_rf[1] = sqrt(force->special_lj[1]);
special_rf[2] = sqrt(force->special_lj[2]);
special_rf[3] = sqrt(force->special_lj[3]);
nlocal = atom->nlocal;
dtinvsqrt = 1.0/sqrt(update->dt);
@ -232,7 +236,7 @@ void PairDPDKokkos<DeviceType>::operator() (TagDPDKokkos<NEIGHFLAG,EVFLAG>, cons
int i,j,jj,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,fpair;
double vxtmp,vytmp,vztmp,delvx,delvy,delvz;
double rsq,r,rinv,dot,wd,randnum,factor_dpd;
double rsq,r,rinv,dot,wd,randnum,factor_dpd,factor_sqrt;
double fx = 0,fy = 0,fz = 0;
double evdwl = 0;
i = d_ilist[ii];
@ -248,6 +252,7 @@ void PairDPDKokkos<DeviceType>::operator() (TagDPDKokkos<NEIGHFLAG,EVFLAG>, cons
for (jj = 0; jj < jnum; jj++) {
j = d_neighbors(i,jj);
factor_dpd = special_lj[sbmask(j)];
factor_sqrt = special_rf[sbmask(j)];
j &= NEIGHMASK;
delx = xtmp - x(j,0);
@ -273,10 +278,11 @@ void PairDPDKokkos<DeviceType>::operator() (TagDPDKokkos<NEIGHFLAG,EVFLAG>, cons
// drag force - parallel
fpair -= params(itype,jtype).gamma*wd*wd*dot*rinv;
fpair *= factor_dpd;
// random force - parallel
fpair += params(itype,jtype).sigma*wd*randnum*dtinvsqrt;
fpair *= factor_dpd*rinv;
fpair += factor_sqrt*params(itype,jtype).sigma*wd*randnum*dtinvsqrt;
fpair *= rinv;
fx += fpair*delx;
fy += fpair*dely;

6
src/KOKKOS/pair_dpd_kokkos.h
View File

@ -76,10 +76,10 @@ class PairDPDKokkos : public PairDPD {
template<int NEIGHFLAG>
KOKKOS_INLINE_FUNCTION
void ev_tally(EV_FLOAT &ev, const int &i, const int &j,
const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
const F_FLOAT &dely, const F_FLOAT &delz) const;
const F_FLOAT &epair, const F_FLOAT &fpair,
const F_FLOAT &delx, const F_FLOAT &dely, const F_FLOAT &delz) const;
private:
double special_lj[4];
double special_lj[4], special_rf[4];
int eflag,vflag;
int neighflag,nlocal;
double dtinvsqrt;

19
src/KOKKOS/pair_dpd_tstat_kokkos.cpp
View File

@ -41,10 +41,10 @@ using namespace LAMMPS_NS;
template<class DeviceType>
PairDPDTstatKokkos<DeviceType>::PairDPDTstatKokkos(class LAMMPS *lmp) :
PairDPDTstat(lmp) ,
PairDPDTstatKokkos<DeviceType>::PairDPDTstatKokkos(class LAMMPS *_lmp) :
PairDPDTstat(_lmp) ,
#ifdef DPD_USE_RAN_MARS
rand_pool(0 /* unused */, lmp)
rand_pool(0 /* unused */, _lmp)
#else
rand_pool()
#endif
@ -128,7 +128,6 @@ void PairDPDTstatKokkos<DeviceType>::compute(int eflagin, int vflagin)
memory->create(eatom,maxeatom,"pair:eatom");
memset(&eatom[0], 0, maxeatom * sizeof(double));
}
if (vflag_atom) {
memoryKK->destroy_kokkos(k_vatom,vatom);
memoryKK->create_kokkos(k_vatom,vatom,maxvatom,"pair:vatom");
@ -149,6 +148,10 @@ void PairDPDTstatKokkos<DeviceType>::compute(int eflagin, int vflagin)
special_lj[1] = force->special_lj[1];
special_lj[2] = force->special_lj[2];
special_lj[3] = force->special_lj[3];
special_rf[0] = sqrt(force->special_lj[0]);
special_rf[1] = sqrt(force->special_lj[1]);
special_rf[2] = sqrt(force->special_lj[2]);
special_rf[3] = sqrt(force->special_lj[3]);
nlocal = atom->nlocal;
dtinvsqrt = 1.0/sqrt(update->dt);
@ -236,7 +239,7 @@ void PairDPDTstatKokkos<DeviceType>::operator() (TagDPDTstatKokkos<NEIGHFLAG,VFL
int i,j,jj,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,fpair;
double vxtmp,vytmp,vztmp,delvx,delvy,delvz;
double rsq,r,rinv,dot,wd,randnum,factor_dpd;
double rsq,r,rinv,dot,wd,randnum,factor_dpd,factor_sqrt;
double fx = 0,fy = 0,fz = 0;
i = d_ilist[ii];
@ -252,6 +255,7 @@ void PairDPDTstatKokkos<DeviceType>::operator() (TagDPDTstatKokkos<NEIGHFLAG,VFL
for (jj = 0; jj < jnum; jj++) {
j = d_neighbors(i,jj);
factor_dpd = special_lj[sbmask(j)];
factor_sqrt = special_rf[sbmask(j)];
j &= NEIGHMASK;
delx = xtmp - x(j,0);
@ -274,10 +278,11 @@ void PairDPDTstatKokkos<DeviceType>::operator() (TagDPDTstatKokkos<NEIGHFLAG,VFL
// drag force - parallel
fpair = -params(itype,jtype).gamma*wd*wd*dot*rinv;
fpair *= factor_dpd;
// random force - parallel
fpair += params(itype,jtype).sigma*wd*randnum*dtinvsqrt;
fpair *= factor_dpd*rinv;
fpair += factor_sqrt*params(itype,jtype).sigma*wd*randnum*dtinvsqrt;
fpair *= rinv;
fx += fpair*delx;
fy += fpair*dely;

2
src/KOKKOS/pair_dpd_tstat_kokkos.h
View File

@ -79,7 +79,7 @@ class PairDPDTstatKokkos : public PairDPDTstat {
const F_FLOAT &fpair, const F_FLOAT &delx,
const F_FLOAT &dely, const F_FLOAT &delz) const;
private:
double special_lj[4];
double special_lj[4], special_rf[4];
int eflag,vflag;
int neighflag,nlocal;
double dtinvsqrt;

30
src/OPENMP/pair_dpd_ext_omp.cpp
View File

@ -123,7 +123,7 @@ void PairDPDExtOMP::eval(int iifrom, int iito, ThrData * const thr)
int i,j,ii,jj,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpairx,fpairy,fpairz,fpair;
double vxtmp,vytmp,vztmp,delvx,delvy,delvz;
double rsq,r,rinv,dot,wd,wdPar,wdPerp,randnum,randnumx,randnumy,randnumz,factor_dpd;
double rsq,r,rinv,dot,wd,wdPar,wdPerp,randnum,randnumx,randnumy,randnumz,factor_dpd,factor_sqrt;
double P[3][3];
int *ilist,*jlist,*numneigh,**firstneigh;
@ -162,6 +162,7 @@ void PairDPDExtOMP::eval(int iifrom, int iito, ThrData * const thr)
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
factor_dpd = special_lj[sbmask(j)];
factor_sqrt = special_sqrt[sbmask(j)];
j &= NEIGHMASK;
delx = xtmp - x[j].x;
@ -205,33 +206,26 @@ void PairDPDExtOMP::eval(int iifrom, int iito, ThrData * const thr)
// drag force - parallel
fpair -= gamma[itype][jtype]*wdPar*wdPar*dot*rinv;
fpair *= factor_dpd;
// random force - parallel
fpair += sigma[itype][jtype]*wdPar*randnum*dtinvsqrt;
fpair += factor_sqrt*sigma[itype][jtype]*wdPar*randnum*dtinvsqrt;
fpairx = fpair*rinv*delx;
fpairy = fpair*rinv*dely;
fpairz = fpair*rinv*delz;
// drag force - perpendicular
fpairx -= gammaT[itype][jtype]*wdPerp*wdPerp*
(P[0][0]*delvx + P[0][1]*delvy + P[0][2]*delvz);
fpairy -= gammaT[itype][jtype]*wdPerp*wdPerp*
(P[1][0]*delvx + P[1][1]*delvy + P[1][2]*delvz);
fpairz -= gammaT[itype][jtype]*wdPerp*wdPerp*
(P[2][0]*delvx + P[2][1]*delvy + P[2][2]*delvz);
const double prefactor_g = factor_dpd * gammaT[itype][jtype]*wdPerp*wdPerp;
fpairx -= prefactor_g * (P[0][0]*delvx + P[0][1]*delvy + P[0][2]*delvz);
fpairy -= prefactor_g * (P[1][0]*delvx + P[1][1]*delvy + P[1][2]*delvz);
fpairz -= prefactor_g * (P[2][0]*delvx + P[2][1]*delvy + P[2][2]*delvz);
// random force - perpendicular
fpairx += sigmaT[itype][jtype]*wdPerp*
(P[0][0]*randnumx + P[0][1]*randnumy + P[0][2]*randnumz)*dtinvsqrt;
fpairy += sigmaT[itype][jtype]*wdPerp*
(P[1][0]*randnumx + P[1][1]*randnumy + P[1][2]*randnumz)*dtinvsqrt;
fpairz += sigmaT[itype][jtype]*wdPerp*
(P[2][0]*randnumx + P[2][1]*randnumy + P[2][2]*randnumz)*dtinvsqrt;
fpairx *= factor_dpd;
fpairy *= factor_dpd;
fpairz *= factor_dpd;
const double prefactor_s = factor_sqrt * sigmaT[itype][jtype]*wdPerp * dtinvsqrt;
fpairx += prefactor_s * (P[0][0]*randnumx + P[0][1]*randnumy + P[0][2]*randnumz);
fpairy += prefactor_s * (P[1][0]*randnumx + P[1][1]*randnumy + P[1][2]*randnumz);
fpairz += prefactor_s * (P[2][0]*randnumx + P[2][1]*randnumy + P[2][2]*randnumz);
fxtmp += fpairx;
fytmp += fpairy;

31
src/OPENMP/pair_dpd_ext_tstat_omp.cpp
View File

@ -138,7 +138,7 @@ void PairDPDExtTstatOMP::eval(int iifrom, int iito, ThrData * const thr)
int i,j,ii,jj,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,fpairx,fpairy,fpairz,fpair;
double vxtmp,vytmp,vztmp,delvx,delvy,delvz;
double rsq,r,rinv,dot,wd,wdPar,wdPerp,randnum,randnumx,randnumy,randnumz,factor_dpd;
double rsq,r,rinv,dot,wd,wdPar,wdPerp,randnum,randnumx,randnumy,randnumz,factor_dpd,factor_sqrt;
double P[3][3];
int *ilist,*jlist,*numneigh,**firstneigh;
@ -175,6 +175,7 @@ void PairDPDExtTstatOMP::eval(int iifrom, int iito, ThrData * const thr)
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
factor_dpd = special_lj[sbmask(j)];
factor_sqrt = special_sqrt[sbmask(j)];
j &= NEIGHMASK;
delx = xtmp - x[j].x;
@ -214,34 +215,26 @@ void PairDPDExtTstatOMP::eval(int iifrom, int iito, ThrData * const thr)
randnumz = rng.gaussian();
// drag force - parallel
fpair = -gamma[itype][jtype]*wdPar*wdPar*dot*rinv;
fpair = -factor_dpd*gamma[itype][jtype]*wdPar*wdPar*dot*rinv;
// random force - parallel
fpair += sigma[itype][jtype]*wdPar*randnum*dtinvsqrt;
fpair += factor_sqrt*sigma[itype][jtype]*wdPar*randnum*dtinvsqrt;
fpairx = fpair*rinv*delx;
fpairy = fpair*rinv*dely;
fpairz = fpair*rinv*delz;
// drag force - perpendicular
fpairx -= gammaT[itype][jtype]*wdPerp*wdPerp*
(P[0][0]*delvx + P[0][1]*delvy + P[0][2]*delvz);
fpairy -= gammaT[itype][jtype]*wdPerp*wdPerp*
(P[1][0]*delvx + P[1][1]*delvy + P[1][2]*delvz);
fpairz -= gammaT[itype][jtype]*wdPerp*wdPerp*
(P[2][0]*delvx + P[2][1]*delvy + P[2][2]*delvz);
const double prefactor_g = factor_dpd * gammaT[itype][jtype]*wdPerp*wdPerp;
fpairx -= prefactor_g * (P[0][0]*delvx + P[0][1]*delvy + P[0][2]*delvz);
fpairy -= prefactor_g * (P[1][0]*delvx + P[1][1]*delvy + P[1][2]*delvz);
fpairz -= prefactor_g * (P[2][0]*delvx + P[2][1]*delvy + P[2][2]*delvz);
// random force - perpendicular
fpairx += sigmaT[itype][jtype]*wdPerp*
(P[0][0]*randnumx + P[0][1]*randnumy + P[0][2]*randnumz)*dtinvsqrt;
fpairy += sigmaT[itype][jtype]*wdPerp*
(P[1][0]*randnumx + P[1][1]*randnumy + P[1][2]*randnumz)*dtinvsqrt;
fpairz += sigmaT[itype][jtype]*wdPerp*
(P[2][0]*randnumx + P[2][1]*randnumy + P[2][2]*randnumz)*dtinvsqrt;
fpairx *= factor_dpd;
fpairy *= factor_dpd;
fpairz *= factor_dpd;
const double prefactor_s = factor_sqrt * sigmaT[itype][jtype]*wdPerp * dtinvsqrt;
fpairx += prefactor_s * (P[0][0]*randnumx + P[0][1]*randnumy + P[0][2]*randnumz);
fpairy += prefactor_s * (P[1][0]*randnumx + P[1][1]*randnumy + P[1][2]*randnumz);
fpairz += prefactor_s * (P[2][0]*randnumx + P[2][1]*randnumy + P[2][2]*randnumz);
fxtmp += fpairx;
fytmp += fpairy;

8
src/OPENMP/pair_dpd_omp.cpp
View File

@ -122,7 +122,7 @@ void PairDPDOMP::eval(int iifrom, int iito, ThrData * const thr)
int i,j,ii,jj,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
double vxtmp,vytmp,vztmp,delvx,delvy,delvz;
double rsq,r,rinv,dot,wd,randnum,factor_dpd;
double rsq,r,rinv,dot,wd,randnum,factor_dpd,factor_sqrt;
int *ilist,*jlist,*numneigh,**firstneigh;
evdwl = 0.0;
@ -160,6 +160,7 @@ void PairDPDOMP::eval(int iifrom, int iito, ThrData * const thr)
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
factor_dpd = special_lj[sbmask(j)];
factor_sqrt = special_sqrt[sbmask(j)];
j &= NEIGHMASK;
delx = xtmp - x[j].x;
@ -185,8 +186,9 @@ void PairDPDOMP::eval(int iifrom, int iito, ThrData * const thr)
fpair = a0[itype][jtype]*wd;
fpair -= gamma[itype][jtype]*wd*wd*dot*rinv;
fpair += sigma[itype][jtype]*wd*randnum*dtinvsqrt;
fpair *= factor_dpd*rinv;
fpair *= factor_dpd;
fpair += factor_sqrt*sigma[itype][jtype]*wd*randnum*dtinvsqrt;
fpair *= rinv;
fxtmp += delx*fpair;
fytmp += dely*fpair;

9
src/OPENMP/pair_dpd_tstat_omp.cpp
View File

@ -122,7 +122,7 @@ void PairDPDTstatOMP::eval(int iifrom, int iito, ThrData * const thr)
int i,j,ii,jj,jnum,itype,jtype;
double xtmp,ytmp,ztmp,delx,dely,delz,fpair;
double vxtmp,vytmp,vztmp,delvx,delvy,delvz;
double rsq,r,rinv,dot,wd,randnum,factor_dpd;
double rsq,r,rinv,dot,wd,randnum,factor_dpd,factor_sqrt;
int *ilist,*jlist,*numneigh,**firstneigh;
const auto * _noalias const x = (dbl3_t *) atom->x[0];
@ -170,6 +170,7 @@ void PairDPDTstatOMP::eval(int iifrom, int iito, ThrData * const thr)
for (jj = 0; jj < jnum; jj++) {
j = jlist[jj];
factor_dpd = special_lj[sbmask(j)];
factor_sqrt = special_sqrt[sbmask(j)];
j &= NEIGHMASK;
delx = xtmp - x[j].x;
@ -192,9 +193,9 @@ void PairDPDTstatOMP::eval(int iifrom, int iito, ThrData * const thr)
// drag force = -gamma * wd^2 * (delx dot delv) / r
// random force = sigma * wd * rnd * dtinvsqrt;
fpair = -gamma[itype][jtype]*wd*wd*dot*rinv;
fpair += sigma[itype][jtype]*wd*randnum*dtinvsqrt;
fpair *= factor_dpd*rinv;
fpair = -factor_dpd*gamma[itype][jtype]*wd*wd*dot*rinv;
fpair += factor_sqrt*sigma[itype][jtype]*wd*randnum*dtinvsqrt;
fpair *= rinv;
fxtmp += delx*fpair;
fytmp += dely*fpair;

126
unittest/force-styles/tests/mol-pair-dpd.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:29 2022
lammps_version: 3 Nov 2022
date_generated: Sat Dec 17 13:40:39 2022
epsilon: 5e-14
skip_tests: gpu intel kokkos_omp single
prerequisites: ! |
@ -26,69 +26,69 @@ natoms: 29
init_vdwl: 50.81607024833933
init_coul: 0
init_stress: ! |2-
3.6892707387868946e+01 6.7100128759684480e+01 2.4650529885588522e+01 -1.5957061281779284e+01 -1.8149194861854802e+01 -5.8188961718178627e+00
3.0629831000023774e+01 6.1744463539522620e+01 2.0491764061347197e+01 -9.3827731001361023e+00 -1.8557186892224781e+01 -5.5009195596421465e+00
init_forces: ! |2
1 -6.1811945724710027e-01 2.3173883571664340e+00 -5.7927743070743345e+00
2 2.8929655050793355e+00 -4.2032369049876186e+00 -4.5732102302996736e-01
3 1.2111415459590413e+00 1.6558234808322891e+00 -2.2961228671122371e+00
4 3.5394004143194646e+00 -2.3035015829595218e+00 -1.3641987601371781e+00
5 -1.8832502792421750e+00 5.0906425469293781e+00 -2.2057512109247330e+00
6 -2.2333912801170257e+00 2.2657582324664594e+00 -3.0734510518473508e+00
7 2.2298272918462989e+00 3.7138822465230423e+00 2.5183334318922919e+00
8 -6.3492168885446878e+00 -1.8828521215298335e+00 5.2030707083876209e+00
9 4.0929931591392581e+00 -7.4054775241769404e+00 7.4915838856534567e+00
10 -3.5586310254099738e+00 5.3603421342951407e-01 3.7197577264422352e+00
11 1.0545983888793937e+00 2.2487334905601659e+00 -3.8191671705714930e-01
12 -1.5652344136101608e+00 2.2541934214449273e+00 -4.5220008905007409e+00
13 2.9243943649558548e+00 -4.9866441037279090e+00 -1.8565392165406420e+00
14 -2.8069161382250161e+00 3.7027724692593043e+00 -4.2624825734854405e-01
15 7.7052459866296241e-01 5.3708815883671424e-01 2.9059187282982779e+00
16 3.0575856982307155e+00 4.9924530450306781e-01 -2.6653711669894414e-01
17 2.6495080101004591e+00 1.2978224993899932e+00 -2.5632209407738165e+00
18 -2.1683893991964789e+00 3.7691362947665716e+00 -1.1918735044626905e+00
19 -5.8713827717704992e-01 1.7228164810783004e+00 4.4129286219489205e-01
20 -2.4088777177527940e+00 -3.5847907968828845e+00 3.4285635166590178e+00
21 4.0089795873488763e+00 -4.1418472837398728e+00 -3.4518728418911024e+00
22 3.0846056053219562e-01 4.3785944212578609e-01 -9.9181014238192505e-02
23 2.3617912754383887e+00 -1.5720129064982027e+00 -1.3546495408095991e+00
24 -1.3523740060071268e+00 -4.3697535216990699e+00 -7.7979874182561053e+00
25 -5.6710838477103620e-01 6.3846221568324069e+00 5.8112107624113110e+00
26 1.1594567498693216e+00 2.5148956294408302e+00 2.5279988363479085e+00
27 -1.2551354817636557e+00 -2.4343811771905930e+00 2.9640832530850625e-01
28 -4.6829625062261160e-01 -1.4739473222403159e+00 1.4861524185706241e+00
29 -4.4395481506746695e+00 -2.5902691799524233e+00 3.2713554765371877e+00
run_vdwl: 50.80967410228065
1 7.3075805028228613e-01 9.1584410186753085e-01 -4.6722447602257153e+00
2 3.4766993686779535e+00 -3.6763199736661596e+00 -1.0186610739730952e+00
3 -3.2572874653578954e-01 1.5030077810939442e+00 -2.9729162119457597e+00
4 5.0956169609964235e+00 -4.8680700203505713e+00 -1.6091423970149989e+00
5 -1.1242239401144138e+00 5.3907964015731418e+00 -3.5253538782416860e+00
6 -4.0287938165776156e+00 4.7603958917839817e+00 -2.8272438707435037e+00
7 2.2588628316388468e+00 4.0007843686962872e+00 4.0903524510442200e+00
8 -6.6975614224003834e+00 -1.9422948681467465e+00 4.9744619897691642e+00
9 4.4351617140501789e+00 -7.9029160475741582e+00 8.3486545837005757e+00
10 -4.0807684122254546e+00 2.3201550318334729e-01 3.6555211305169730e+00
11 1.3481823088592249e+00 2.4930034027260817e+00 4.5092355891051733e-01
12 -2.6974959720471823e+00 1.4112711269282290e+00 -4.3450080370396371e+00
13 3.2101040750219512e+00 -5.6398471877950103e+00 -2.6423924475815297e+00
14 -1.5975565953368469e+00 2.9342810925550209e+00 -1.2140275865298065e+00
15 2.4935036970858537e-01 2.6277960221730532e+00 3.8350672296198041e+00
16 2.2983881227012040e+00 1.9756217936415919e+00 -2.9858853762440069e-01
17 2.8571845980776760e+00 1.1223027952699007e+00 -3.5968200210128787e+00
18 -2.5588071203219336e+00 3.5108104465300860e+00 -1.6268013233322405e+00
19 3.3520450825724146e-01 2.4320717032393699e+00 1.0287083364839147e+00
20 -2.9408027820616316e+00 -4.0357201708074690e+00 3.2760758612395446e+00
21 3.8981096722540656e+00 -4.2828276034738719e+00 -3.0255747104582387e+00
22 -5.2449803092896624e-02 3.1717644449437532e-01 -4.9066978279440920e-01
23 2.8335715541582913e+00 -1.3103495891327928e+00 -1.3894589036862461e+00
24 -1.1738278490333338e+00 -4.5963871457169594e+00 -7.5696287075479987e+00
25 -8.8708092896852919e-01 6.4112028357891306e+00 5.5520748503912003e+00
26 1.3008831370930214e+00 2.7149485745019954e+00 2.5587760376599125e+00
27 -1.7161239459786466e+00 -3.3992793762475388e+00 3.0139214727180846e-01
28 3.2413851210978728e-01 -1.0452296126623406e+00 1.8127133405971463e+00
29 -4.7709944491920773e+00 -2.0540886904734537e+00 2.9398107325473637e+00
run_vdwl: 50.80967653574212
run_coul: 0
run_stress: ! |2-
2.2678525097938930e+01 1.2784099465722879e+02 8.7854358412948542e+01 -1.0634323344871795e+01 1.4108052497366335e+01 8.9515364908436243e+00
1.6964019257997620e+01 1.3374610459106987e+02 8.5631071281489810e+01 -7.7012382600952538e+00 1.3050799639540994e+01 9.4359891162867768e+00
run_forces: ! |2
1 -1.7817873269727535e+00 6.2958320592412083e+00 2.6140480773916126e+00
2 -4.4668514450366299e+00 1.8131714921158988e+00 -3.9607614963066364e+00
3 -1.8360646410869066e+00 1.3242249407188427e+00 -6.3507884122851603e+00
4 3.0092138359786547e-01 2.7395496956815835e-01 -1.0763191332361717e+00
5 4.1513500319666843e+00 -3.3813450528795141e-01 -3.0570629049500382e+00
6 -1.2260313156327576e+00 -2.8493442951267669e+00 -3.8060524656173294e+00
7 -1.3044270874988177e+00 2.8398523334618928e+00 -1.7647525584948087e+00
8 -6.2683632958193503e-01 1.3979093255941417e+00 -4.2665185505765928e+00
9 -1.9549427106357171e+00 3.4247967137764723e+00 2.4584448055910790e-01
10 -2.8933741028250828e+00 1.7423599866923007e+00 2.3222166524863680e-01
11 -2.9946611781847885e+00 7.7799079023894357e-01 -1.9660842792388940e+00
12 5.6191580163197248e+00 -3.1933819064589040e+00 -5.9496481627234021e-01
13 -8.1307257033710965e+00 8.7441296873458327e+00 5.1434628221701804e+00
14 -5.7764739992206438e-01 -3.7916450385835008e+00 -1.6242549437078972e+00
15 4.3521554990960247e+00 1.5350547261912393e+00 -4.2769795281650569e-01
16 3.1094674789710601e+00 -1.1286007702341864e+01 4.4378713310985392e+00
17 3.6730722564407965e+00 -1.8174230235240803e+00 7.5054301291157599e-01
18 -2.0755971173056276e+00 -5.2810808660261943e-01 2.7831781157151609e+00
19 6.1844675625589784e-01 -9.0508801091877344e-01 -1.2260404189643337e+00
20 1.0928003864053180e+00 1.7480100531348799e+00 -7.2333813053057794e-01
21 2.4344679854458739e+00 -2.7774459023705229e+00 -2.3341327389925390e+00
22 1.1690463549067964e+00 -1.5966715112595395e+00 -1.5065928249789802e+00
23 8.6972535785731409e-01 -1.8149971317231608e+00 -7.4430485209621311e-01
24 3.0914870963050090e-01 1.6741775832908039e+00 3.7805111454740654e+00
25 2.5727763210556320e+00 6.4836809086378526e+00 9.3960305698174285e+00
26 1.2803074900998423e+00 -7.1054142754679894e-01 -3.2342724777823051e-01
27 -4.7655979592968084e-01 -2.6983379944944734e+00 1.6792409122971659e+00
28 9.4585460171677649e-01 3.4741640704938903e-01 -6.3920598934117945e-02
29 -2.1531924757822534e+00 -6.1154354408188967e+00 4.7540621930938949e+00
1 -1.6498742801461725e+00 7.9458366859205753e+00 1.5792641532745644e+00
2 -5.1567739460204320e+00 1.1470966082131224e+00 -3.9137726487346503e+00
3 -1.3037529243987507e+00 1.7515802619536196e+00 -6.5015904306500776e+00
4 2.3122264862833846e+00 -2.1181128556463619e-02 -3.8503095693882400e-01
5 4.3167980413755735e+00 -2.5972937929033248e+00 -3.4782104034020627e+00
6 -1.4873716936425732e+00 -3.9845987484147591e+00 -3.4020078420460069e+00
7 -1.0858797840411460e+00 2.9680464757729768e+00 -3.3459951889330386e-01
8 -2.2499092867753534e+00 3.6722853740905297e+00 -6.2992039925451975e+00
9 -2.5051919498749875e+00 5.8599502055953874e+00 1.7798228437096324e+00
10 -2.6384139663560324e+00 1.1452340221570778e-01 -5.5258524018519473e-01
11 -4.0547039006702077e+00 -3.3881108662213716e-01 -1.5314352114227030e+00
12 6.4609812433047056e+00 -2.5816365006798168e+00 8.8827344389857288e-01
13 -7.6195625131290399e+00 8.9306875852321035e+00 5.1759899355578947e+00
14 -9.7114975816841920e-01 -3.2360064980701089e+00 -3.0896803730640281e+00
15 3.9168838024715829e+00 1.6977195093117214e+00 -1.1725478539656109e-02
16 3.6401235514546242e+00 -1.2790127612257688e+01 3.3138280013947901e+00
17 3.4883517437783351e+00 -1.6447419909485159e+00 1.2914229020991159e+00
18 -2.4735658124513322e+00 -8.7448278636992738e-01 2.7072570136789476e+00
19 7.9917892531956058e-01 -7.8951319068539894e-01 -1.0060255839920997e+00
20 1.3100540136254757e+00 1.9788456259986347e+00 -8.6748402949167835e-01
21 2.8143134615088328e+00 -2.4640529944205558e+00 -2.9111292713583019e+00
22 1.7204998870126813e+00 -1.3961680862721673e+00 -9.9373540602960608e-01
23 -6.1595011069318306e-02 -2.3288990259306797e+00 -6.8015637749230851e-01
24 -3.8390008193986003e-01 6.1276553447161553e-01 3.6595153343438795e+00
25 2.4086934205863688e+00 6.3481567058055166e+00 9.3217643994212285e+00
26 2.1374488075798599e+00 4.8638899444764738e-01 -1.2815175455531230e-01
27 -4.0743583405522676e-01 -2.4014348666661940e+00 1.6377432524765785e+00
28 1.2880709264348227e+00 3.5001180060614900e-01 1.2680051626091057e-01
29 -2.5645435679969535e+00 -6.4149464608375721e+00 4.6048427232248912e+00
...

126
unittest/force-styles/tests/mol-pair-dpd_ext.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 3 Nov 2022
date_generated: Sat Dec 17 15:41:37 2022
lammps_version: 22 Dec 2022
date_generated: Sun Dec 25 19:22:01 2022
epsilon: 5e-14
skip_tests: gpu intel kokkos_omp single
prerequisites: ! |
@ -26,69 +26,69 @@ natoms: 29
init_vdwl: 33.88964374360757
init_coul: 0
init_stress: ! |2-
3.8251398030273030e+01 1.0255447218676466e+02 9.1141445555187879e+00 -1.0350255887988475e+02 -7.0174884275309623e+01 4.5716673898956422e+01
3.8721701761607356e+01 1.1696478108764401e+02 9.7715466491689718e+00 -1.2233031132550896e+02 -5.3333616040751664e+01 2.4250043733214998e+01
init_forces: ! |2
1 5.1498572672938039e+00 2.5703472206602790e+01 1.7551260448073723e+01
2 7.3736403442948868e+00 3.7099949433111239e+00 -3.3844562611278484e-01
3 -1.0939704157336930e+01 -3.6274831005384645e-02 -8.1581799650508113e+00
4 1.0546798203927455e+01 1.7539003794751913e+01 2.9994492538169113e+00
5 -1.0410959684004842e+01 -8.1769741369940423e+00 -5.2428230419297304e+00
6 9.9608775044461293e+00 -4.9278512001913999e+00 1.3146883289483814e+01
7 -6.4030495171728710e+00 -2.5387964373797569e+00 2.0140429133325867e+01
8 -4.5778825942774084e+00 -1.5770987190728489e+01 3.5045923269715251e+00
9 5.9908999094768181e+00 9.7332307249612149e-01 1.0060357557727691e+01
10 2.7253377841634489e+01 6.4127767911930995e+00 -1.0469797066097630e+01
11 1.3749322228418571e+01 1.5400413006506499e+01 7.1607935798767386e+00
12 -6.3010751860576750e+00 -3.4431826732902140e+00 -3.0942782086470420e+00
13 1.2526043516169834e+00 -9.6413955527851645e+00 1.5016970884444614e+01
14 1.1042419213961729e+01 -5.8227276839142634e+00 6.4364981814483899e+00
15 -2.3331556176574647e+01 3.5884413683136658e+00 -2.2544724990921903e+01
16 3.9618823632071987e+00 -3.2474498067579329e+00 -4.3843237827057759e+00
17 -3.0200667842357154e-01 -6.3764313595509456e+00 -7.0583460110929517e+00
18 1.1841351438192627e-01 1.9750953739057945e+01 -6.3192848067375609e+00
19 -5.6904071384394239e+00 -6.2917569004872265e+00 -1.1963208647112367e+01
20 -1.3902583843563816e+01 3.7924595629285376e+00 -2.9993634867248482e+00
21 1.1848803003107719e+01 3.8650194494042944e+00 -2.3931072468635392e+01
22 -6.8146144816873973e+00 -1.3419042942351584e+01 1.2608309005638453e+01
23 -3.0518458239020978e+00 7.1721772279611506e-01 3.9148450134713979e+00
24 9.4548676747643761e+00 -1.3834207645939959e+01 8.9087479013148609e+00
25 -7.7451277963340663e+00 -4.1099570091167834e+00 -1.8454479707717809e+01
26 -3.4603945899098898e+00 6.5339997484084289e-01 5.3617857889691987e+00
27 -6.0343949080994636e-02 6.6937405037029514e+00 4.7039728955452000e+00
28 -1.0240459623627199e+01 -1.0977733595975294e+00 -5.2443794968109296e+00
29 -4.4717521801392479e+00 -1.0065407405815222e+01 -1.3121879538108483e+00
run_vdwl: 33.88366119853999
1 2.4930503590658422e+00 2.5896467541950948e+01 1.7066719639810280e+01
2 7.2218184875605154e+00 4.0118474768900940e+00 3.9148752387098462e-01
3 -1.3718937971166866e+01 3.3663692712079825e+00 -1.0002397393817580e+01
4 1.4129900517191322e+01 2.0841809718643809e+01 2.1496952682542894e+00
5 -9.1592517923752084e+00 -8.7069983022617787e+00 -6.4770992312005378e+00
6 1.1487008871157888e+01 -5.4527764487267900e+00 1.0366004661799398e+01
7 -6.9164125212993373e+00 -4.3457009981018500e+00 2.3866493326606818e+01
8 -9.2588973433326593e+00 -2.0177635469398975e+01 -1.5459187941167674e-01
9 5.1981959232620465e+00 1.9181071109834809e+00 9.4218879563250155e+00
10 3.0963985883350077e+01 6.1733422189068090e+00 -1.1651277139840694e+01
11 1.1064837240050146e+01 1.2512308799243666e+01 9.2766682780203453e+00
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29 -4.4210668060962348e+00 -1.1980301807767344e+01 -1.3682682351024567e+00
run_vdwl: 33.88359640474668
run_coul: 0
run_stress: ! |2-
7.2919626053823890e+01 -2.7828917811551634e+01 1.7105017219881199e+02 3.0943069573372640e+01 -7.1432642261763988e+01 -1.2423392355535769e+02
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run_forces: ! |2
1 -1.4131674111536896e+01 -4.5307079930500205e+00 8.8553170111222954e+00
2 9.7772519012144627e+00 -7.6753209435892327e+00 2.2165445353219000e+00
3 3.7354251012742399e+00 4.0730926756541947e+00 -3.4731926524620276e+00
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19 -1.2019401003280619e+01 2.6074401671980016e+00 -1.5879427675376117e+01
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22 7.4965335499860730e-01 1.3790126930877824e+01 4.1396704960505488e+00
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29 -5.4564292795332676e+00 1.1691521525944339e+01 -1.1381688618066732e+01
...

124
unittest/force-styles/tests/mol-pair-dpd_ext_tstat.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 3 Nov 2022
date_generated: Sat Dec 17 15:38:51 2022
lammps_version: 22 Dec 2022
date_generated: Sun Dec 25 19:22:01 2022
epsilon: 5e-14
skip_tests: gpu intel kokkos_omp single
prerequisites: ! |
@ -26,69 +26,69 @@ natoms: 29
init_vdwl: 0
init_coul: 0
init_stress: ! |2-
1.4574717693624876e+01 7.1252528106646366e+01 -1.6499215979159636e+01 -9.8805551174702813e+01 -6.2984101792184553e+01 4.6320747972221476e+01
1.5045021424959131e+01 8.5662837007525681e+01 -1.5841813885509445e+01 -1.1763330362032706e+02 -4.6142833557626695e+01 2.4854117806480048e+01
init_forces: ! |2
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2 7.9890787589586321e+00 2.7334159704033394e+00 -4.4912609353132571e-01
3 -1.0425196835647425e+01 -2.6562178960112570e-01 -8.1895349238880719e+00
4 1.1707962985567560e+01 1.7218327488030280e+01 3.1325087294733294e+00
5 -9.3643110515778645e+00 -8.4559142280632553e+00 -5.6302526571777651e+00
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7 -5.6912844039900792e+00 -2.4251805995355227e+00 2.0613962020942797e+01
8 -4.5743413938317756e+00 -1.5518230536801214e+01 3.4794587310078304e+00
9 5.9805709630208952e+00 1.3393459078961725e+00 9.3707724473467930e+00
10 2.7103956409229447e+01 6.6911270479325857e+00 -1.0493307270086415e+01
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run_vdwl: 0
run_coul: 0
run_stress: ! |2-
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run_forces: ! |2
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...

124
unittest/force-styles/tests/mol-pair-dpd_tstat.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:44 2021
lammps_version: 3 Nov 2022
date_generated: Sat Dec 17 13:40:39 2022
epsilon: 5e-14
skip_tests: gpu intel kokkos_omp single
prerequisites: ! |
@ -26,69 +26,69 @@ natoms: 29
init_vdwl: 0
init_coul: 0
init_stress: ! |-
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init_forces: ! |2
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run_vdwl: 0
run_coul: 0
run_stress: ! |2-
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...