Unverified Commit 61483da5 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

error out when per-atom stress is requested

parent 28a6dcd1

src/USER-INTEL/README

+19 −13
Original line number Diff line number Diff line
@@ -25,6 +25,12 @@ This package provides LAMMPS styles that: 


-----------------------------------------------------------------------------



As of 2019/03/28 none of the styles provided in this package support

tallying per-atom stresses. Any attempt to compute/access it will

cause an error termination.



-----------------------------------------------------------------------------



For Intel server processors codenamed "Skylake", the following flags should

be added or changed in the Makefile depending on the version:

src/USER-INTEL/pair_airebo_intel.cpp

+3 −0
Original line number Diff line number Diff line
@@ -293,6 +293,9 @@ void PairAIREBOIntel::compute( 
    int eflag, int vflag, IntelBuffers<flt_t,acc_t> * buffers

) {

  ev_init(eflag,vflag);

  if (vflag_atom)

    error->all(FLERR,"USER-INTEL package does not support per-atom stress");



  pvector[0] = pvector[1] = pvector[2] = 0.0;



  const int inum = list->inum;

src/USER-INTEL/pair_buck_coul_cut_intel.cpp

+2 −0
Original line number Diff line number Diff line
@@ -74,6 +74,8 @@ void PairBuckCoulCutIntel::compute(int eflag, int vflag, 
                                   const ForceConst<flt_t> &fc)

{

  ev_init(eflag,vflag);

  if (vflag_atom)

    error->all(FLERR,"USER-INTEL package does not support per-atom stress");



  const int inum = list->inum;

  const int nthreads = comm->nthreads;

src/USER-INTEL/pair_buck_coul_long_intel.cpp

+2 −0
Original line number Diff line number Diff line
@@ -74,6 +74,8 @@ void PairBuckCoulLongIntel::compute(int eflag, int vflag, 
                                    const ForceConst<flt_t> &fc)

{

  ev_init(eflag,vflag);

  if (vflag_atom)

    error->all(FLERR,"USER-INTEL package does not support per-atom stress");



  const int inum = list->inum;

  const int nthreads = comm->nthreads;

src/USER-INTEL/pair_buck_intel.cpp

+2 −0
Original line number Diff line number Diff line
@@ -67,6 +67,8 @@ void PairBuckIntel::compute(int eflag, int vflag, 
                            const ForceConst<flt_t> &fc)

{

  ev_init(eflag,vflag);

  if (vflag_atom)

    error->all(FLERR,"USER-INTEL package does not support per-atom stress");



  const int inum = list->inum;

  const int nthreads = comm->nthreads;

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