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Ran the four make commands in the src folder: make fix-whitespace; make fix-homepage; make fix-errordocs; make fix-permissions

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This commit is contained in:
Trung Nguyen
2023-01-15 16:05:36 -06:00
parent d5b878d047
commit c9ae41246d
18 changed files with 53 additions and 79 deletions
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2
src/GPU/amoeba_convolution_gpu.cpp
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@ -1,7 +1,7 @@
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/ Sandia National Laboratories https://www.lammps.org/ Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov LAMMPS Development team: developers@lammps.org
Copyright (2003) Sandia Corporation. Under the terms of Contract Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains

2
src/GPU/amoeba_convolution_gpu.h
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@ -1,7 +1,7 @@
/* -*- c++ -*- ---------------------------------------------------------- /* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/ Sandia National Laboratories https://www.lammps.org/ Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov LAMMPS Development team: developers@lammps.org
Copyright (2003) Sandia Corporation. Under the terms of Contract Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains

6
src/GPU/pair_amoeba_gpu.cpp
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@ -2,7 +2,7 @@
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories https://www.lammps.org/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov LAMMPS Development team: developers@lammps.org
Copyright (2003) Sandia Corporation. Under the terms of Contract Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
@ -400,7 +400,7 @@ void PairAmoebaGPU::induce()
} }
for (i = 0; i < nlocal; i++) { for (i = 0; i < nlocal; i++) {
itype = amtype[i]; itype = amtype[i];
for (j = 0; j < 3; j++) { for (j = 0; j < 3; j++) {
uopt[i][m][j] = polarity[itype] * field[i][j]; uopt[i][m][j] = polarity[itype] * field[i][j];
uoptp[i][m][j] = polarity[itype] * fieldp[i][j]; uoptp[i][m][j] = polarity[itype] * fieldp[i][j];
@ -666,7 +666,7 @@ void PairAmoebaGPU::induce()
if (iter >= maxiter || eps > epsold) if (iter >= maxiter || eps > epsold)
if (comm->me == 0) if (comm->me == 0)
error->warning(FLERR,"AMOEBA induced dipoles did not converge"); error->warning(FLERR,"AMOEBA induced dipoles did not converge");
} }
// update the lists of previous induced dipole values // update the lists of previous induced dipole values

15
src/GPU/pair_amoeba_gpu.h
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@ -1,7 +1,7 @@
/* -*- c++ -*- ---------------------------------------------------------- /* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories https://www.lammps.org/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov LAMMPS Development team: developers@lammps.org
Copyright (2003) Sandia Corporation. Under the terms of Contract Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
@ -71,16 +71,3 @@ class PairAmoebaGPU : public PairAmoeba {
} // namespace LAMMPS_NS } // namespace LAMMPS_NS
#endif #endif
#endif #endif
/* ERROR/WARNING messages:
E: Insufficient memory on accelerator
There is insufficient memory on one of the devices specified for the gpu
package
E: Pair style amoeba/gpu requires atom attribute q
The atom style defined does not have this attribute.
*/

6
src/GPU/pair_hippo_gpu.cpp
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@ -2,7 +2,7 @@
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories https://www.lammps.org/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov LAMMPS Development team: developers@lammps.org
Copyright (2003) Sandia Corporation. Under the terms of Contract Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
@ -517,7 +517,7 @@ void PairHippoGPU::induce()
} }
for (i = 0; i < nlocal; i++) { for (i = 0; i < nlocal; i++) {
itype = amtype[i]; itype = amtype[i];
for (j = 0; j < 3; j++) { for (j = 0; j < 3; j++) {
uopt[i][m][j] = polarity[itype] * field[i][j]; uopt[i][m][j] = polarity[itype] * field[i][j];
uoptp[i][m][j] = polarity[itype] * fieldp[i][j]; uoptp[i][m][j] = polarity[itype] * fieldp[i][j];
@ -785,7 +785,7 @@ void PairHippoGPU::induce()
if (iter >= maxiter || eps > epsold) if (iter >= maxiter || eps > epsold)
if (comm->me == 0) if (comm->me == 0)
error->warning(FLERR,"HIPPO induced dipoles did not converge"); error->warning(FLERR,"HIPPO induced dipoles did not converge");
} }
// update the lists of previous induced dipole values // update the lists of previous induced dipole values

15
src/GPU/pair_hippo_gpu.h
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@ -1,7 +1,7 @@
/* -*- c++ -*- ---------------------------------------------------------- /* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories https://www.lammps.org/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov LAMMPS Development team: developers@lammps.org
Copyright (2003) Sandia Corporation. Under the terms of Contract Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
@ -71,16 +71,3 @@ class PairHippoGPU : public PairAmoeba {
} // namespace LAMMPS_NS } // namespace LAMMPS_NS
#endif #endif
#endif #endif
/* ERROR/WARNING messages:
E: Insufficient memory on accelerator
There is insufficient memory on one of the devices specified for the gpu
package
E: Pair style hippo/gpu requires atom attribute q
The atom style defined does not have this attribute.
*/