diff --git a/lib/gpu/lal_answer.cpp b/lib/gpu/lal_answer.cpp index bd8c7ef843..aa6d33d334 100644 --- a/lib/gpu/lal_answer.cpp +++ b/lib/gpu/lal_answer.cpp @@ -15,7 +15,7 @@ #include "lal_answer.h" -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define AnswerT Answer template @@ -311,4 +311,4 @@ void AnswerT::cq(const int cq_index) { } template class Answer; - +} diff --git a/lib/gpu/lal_atom.cpp b/lib/gpu/lal_atom.cpp index 222ba0525e..bc25c00d93 100644 --- a/lib/gpu/lal_atom.cpp +++ b/lib/gpu/lal_atom.cpp @@ -15,7 +15,7 @@ #include "lal_atom.h" -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define AtomT Atom template @@ -349,4 +349,4 @@ void AtomT::compile_kernels(UCL_Device &dev) { #endif template class Atom; - +} diff --git a/lib/gpu/lal_base_atomic.cpp b/lib/gpu/lal_base_atomic.cpp index da54f1dca3..4aadd3754c 100644 --- a/lib/gpu/lal_base_atomic.cpp +++ b/lib/gpu/lal_base_atomic.cpp @@ -14,7 +14,8 @@ ***************************************************************************/ #include "lal_base_atomic.h" -using namespace LAMMPS_AL; + +namespace LAMMPS_AL { #define BaseAtomicT BaseAtomic extern Device global_device; @@ -285,4 +286,4 @@ void BaseAtomicT::compile_kernels(UCL_Device &dev, const void *pair_str, } template class BaseAtomic; - +} diff --git a/lib/gpu/lal_base_charge.cpp b/lib/gpu/lal_base_charge.cpp index a3ec710baa..760e759201 100644 --- a/lib/gpu/lal_base_charge.cpp +++ b/lib/gpu/lal_base_charge.cpp @@ -15,7 +15,7 @@ ***************************************************************************/ #include "lal_base_charge.h" -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BaseChargeT BaseCharge extern Device global_device; @@ -302,4 +302,4 @@ void BaseChargeT::compile_kernels(UCL_Device &dev, const void *pair_str, } template class BaseCharge; - +} diff --git a/lib/gpu/lal_base_dipole.cpp b/lib/gpu/lal_base_dipole.cpp index 9fc7e1b235..56dcaf8e12 100644 --- a/lib/gpu/lal_base_dipole.cpp +++ b/lib/gpu/lal_base_dipole.cpp @@ -15,7 +15,7 @@ ***************************************************************************/ #include "lal_base_dipole.h" -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BaseDipoleT BaseDipole extern Device global_device; @@ -311,4 +311,4 @@ void BaseDipoleT::compile_kernels(UCL_Device &dev, const void *pair_str, } template class BaseDipole; - +} diff --git a/lib/gpu/lal_base_dpd.cpp b/lib/gpu/lal_base_dpd.cpp index eb5c2088a6..66c8cf09e9 100644 --- a/lib/gpu/lal_base_dpd.cpp +++ b/lib/gpu/lal_base_dpd.cpp @@ -15,7 +15,7 @@ ***************************************************************************/ #include "lal_base_dpd.h" -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BaseDPDT BaseDPD extern Device global_device; @@ -308,4 +308,4 @@ void BaseDPDT::compile_kernels(UCL_Device &dev, const void *pair_str, } template class BaseDPD; - +} diff --git a/lib/gpu/lal_base_ellipsoid.cpp b/lib/gpu/lal_base_ellipsoid.cpp index eea5344e33..b8d0b7a666 100644 --- a/lib/gpu/lal_base_ellipsoid.cpp +++ b/lib/gpu/lal_base_ellipsoid.cpp @@ -15,7 +15,7 @@ #include "lal_base_ellipsoid.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #if defined(USE_OPENCL) #include "ellipsoid_nbor_cl.h" @@ -488,4 +488,4 @@ void BaseEllipsoidT::compile_kernels(UCL_Device &dev, } template class BaseEllipsoid; - +} diff --git a/lib/gpu/lal_base_three.cpp b/lib/gpu/lal_base_three.cpp index 0510b84d92..dc5678dd24 100644 --- a/lib/gpu/lal_base_three.cpp +++ b/lib/gpu/lal_base_three.cpp @@ -14,7 +14,7 @@ ***************************************************************************/ #include "lal_base_three.h" -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BaseThreeT BaseThree extern Device global_device; @@ -397,4 +397,4 @@ void BaseThreeT::compile_kernels(UCL_Device &dev, const void *pair_str, } template class BaseThree; - +} diff --git a/lib/gpu/lal_beck.cpp b/lib/gpu/lal_beck.cpp index 165a02b71a..be1722c32c 100644 --- a/lib/gpu/lal_beck.cpp +++ b/lib/gpu/lal_beck.cpp @@ -23,7 +23,7 @@ const char *beck=0; #include "lal_beck.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BeckT Beck extern Device device; @@ -150,3 +150,4 @@ void BeckT::loop(const bool _eflag, const bool _vflag) { } template class Beck; +} diff --git a/lib/gpu/lal_born.cpp b/lib/gpu/lal_born.cpp index 7c1ed944d3..4a6b789687 100644 --- a/lib/gpu/lal_born.cpp +++ b/lib/gpu/lal_born.cpp @@ -23,7 +23,7 @@ const char *born=0; #include "lal_born.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BornT Born extern Device device; @@ -179,3 +179,4 @@ void BornT::loop(const bool _eflag, const bool _vflag) { } template class Born; +} diff --git a/lib/gpu/lal_born_coul_long.cpp b/lib/gpu/lal_born_coul_long.cpp index 116d44d58f..1b147395f6 100644 --- a/lib/gpu/lal_born_coul_long.cpp +++ b/lib/gpu/lal_born_coul_long.cpp @@ -23,7 +23,7 @@ const char *born_coul_long=0; #include "lal_born_coul_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BornCoulLongT BornCoulLong extern Device device; @@ -173,3 +173,4 @@ void BornCoulLongT::loop(const bool _eflag, const bool _vflag) { } template class BornCoulLong; +} diff --git a/lib/gpu/lal_born_coul_long_cs.cpp b/lib/gpu/lal_born_coul_long_cs.cpp index e7fb946f14..24de1e3a06 100644 --- a/lib/gpu/lal_born_coul_long_cs.cpp +++ b/lib/gpu/lal_born_coul_long_cs.cpp @@ -23,7 +23,7 @@ const char *born_coul_long_cs=0; #include "lal_born_coul_long_cs.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BornCoulLongCST BornCoulLongCS extern Device device; @@ -93,3 +93,4 @@ int BornCoulLongCST::init(const int ntypes, double **host_cutsq, double **host_r } template class BornCoulLongCS; +} diff --git a/lib/gpu/lal_born_coul_wolf.cpp b/lib/gpu/lal_born_coul_wolf.cpp index c44b841463..1624dd9d50 100644 --- a/lib/gpu/lal_born_coul_wolf.cpp +++ b/lib/gpu/lal_born_coul_wolf.cpp @@ -23,7 +23,7 @@ const char *born_coul_wolf=0; #include "lal_born_coul_wolf.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BornCoulWolfT BornCoulWolf extern Device device; @@ -174,3 +174,4 @@ void BornCoulWolfT::loop(const bool _eflag, const bool _vflag) { } template class BornCoulWolf; +} diff --git a/lib/gpu/lal_born_coul_wolf_cs.cpp b/lib/gpu/lal_born_coul_wolf_cs.cpp index bdb1c31e55..8deceeb1f4 100644 --- a/lib/gpu/lal_born_coul_wolf_cs.cpp +++ b/lib/gpu/lal_born_coul_wolf_cs.cpp @@ -23,7 +23,7 @@ const char *born_coul_wolf_cs=0; #include "lal_born_coul_wolf_cs.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BornCoulWolfCST BornCoulWolfCS extern Device device; @@ -95,3 +95,4 @@ int BornCoulWolfCST::init(const int ntypes, double **host_cutsq, double **host_r } template class BornCoulWolfCS; +} diff --git a/lib/gpu/lal_buck.cpp b/lib/gpu/lal_buck.cpp index 0da4068d51..5a335a1e51 100644 --- a/lib/gpu/lal_buck.cpp +++ b/lib/gpu/lal_buck.cpp @@ -23,7 +23,7 @@ const char *buck=0; #include "lal_buck.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BuckT Buck extern Device device; @@ -168,3 +168,4 @@ void BuckT::loop(const bool _eflag, const bool _vflag) { } template class Buck; +} diff --git a/lib/gpu/lal_buck_coul.cpp b/lib/gpu/lal_buck_coul.cpp index e4f829fc5c..25607eae17 100644 --- a/lib/gpu/lal_buck_coul.cpp +++ b/lib/gpu/lal_buck_coul.cpp @@ -23,7 +23,7 @@ const char *buck_coul=0; #include "lal_buck_coul.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BuckCoulT BuckCoul extern Device device; @@ -161,3 +161,4 @@ void BuckCoulT::loop(const bool _eflag, const bool _vflag) { } template class BuckCoul; +} diff --git a/lib/gpu/lal_buck_coul_long.cpp b/lib/gpu/lal_buck_coul_long.cpp index 81faada116..1c0288c2d8 100644 --- a/lib/gpu/lal_buck_coul_long.cpp +++ b/lib/gpu/lal_buck_coul_long.cpp @@ -23,7 +23,7 @@ const char *buck_coul_long=0; #include "lal_buck_coul_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BuckCoulLongT BuckCoulLong extern Device device; @@ -166,3 +166,4 @@ void BuckCoulLongT::loop(const bool _eflag, const bool _vflag) { } template class BuckCoulLong; +} diff --git a/lib/gpu/lal_charmm_long.cpp b/lib/gpu/lal_charmm_long.cpp index 9cd032b3c6..a78996a7d5 100644 --- a/lib/gpu/lal_charmm_long.cpp +++ b/lib/gpu/lal_charmm_long.cpp @@ -23,7 +23,7 @@ const char *charmm_long=0; #include "lal_charmm_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CHARMMLongT CHARMMLong extern Device device; @@ -174,3 +174,4 @@ void CHARMMLongT::loop(const bool _eflag, const bool _vflag) { } template class CHARMMLong; +} diff --git a/lib/gpu/lal_colloid.cpp b/lib/gpu/lal_colloid.cpp index fb2b643e5e..c441d50968 100644 --- a/lib/gpu/lal_colloid.cpp +++ b/lib/gpu/lal_colloid.cpp @@ -23,7 +23,7 @@ const char *colloid=0; #include "lal_colloid.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define ColloidT Colloid extern Device device; @@ -179,3 +179,4 @@ void ColloidT::loop(const bool _eflag, const bool _vflag) { } template class Colloid; +} diff --git a/lib/gpu/lal_coul.cpp b/lib/gpu/lal_coul.cpp index a06a29e610..3e29215c91 100644 --- a/lib/gpu/lal_coul.cpp +++ b/lib/gpu/lal_coul.cpp @@ -23,7 +23,7 @@ const char *coul=0; #include "lal_coul.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CoulT Coul extern Device device; @@ -164,3 +164,4 @@ void CoulT::loop(const bool _eflag, const bool _vflag) { } template class Coul; +} diff --git a/lib/gpu/lal_coul_debye.cpp b/lib/gpu/lal_coul_debye.cpp index 9098aeacb1..08ceb99300 100644 --- a/lib/gpu/lal_coul_debye.cpp +++ b/lib/gpu/lal_coul_debye.cpp @@ -23,7 +23,7 @@ const char *coul_debye=0; #include "lal_coul_debye.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CoulDebyeT CoulDebye extern Device device; @@ -165,3 +165,4 @@ void CoulDebyeT::loop(const bool _eflag, const bool _vflag) { } template class CoulDebye; +} diff --git a/lib/gpu/lal_coul_dsf.cpp b/lib/gpu/lal_coul_dsf.cpp index 32c4342fbe..fe1fbfede7 100644 --- a/lib/gpu/lal_coul_dsf.cpp +++ b/lib/gpu/lal_coul_dsf.cpp @@ -23,7 +23,7 @@ const char *coul_dsf=0; #include "lal_coul_dsf.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CoulDSFT CoulDSF extern Device device; @@ -151,3 +151,4 @@ void CoulDSFT::loop(const bool _eflag, const bool _vflag) { } template class CoulDSF; +} diff --git a/lib/gpu/lal_coul_long.cpp b/lib/gpu/lal_coul_long.cpp index b4c6a44d2f..02097a2c61 100644 --- a/lib/gpu/lal_coul_long.cpp +++ b/lib/gpu/lal_coul_long.cpp @@ -23,7 +23,7 @@ const char *coul_long=0; #include "lal_coul_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CoulLongT CoulLong extern Device pair_gpu_device; @@ -156,3 +156,4 @@ void CoulLongT::loop(const bool _eflag, const bool _vflag) { } template class CoulLong; +} diff --git a/lib/gpu/lal_coul_long_cs.cpp b/lib/gpu/lal_coul_long_cs.cpp index 7afa0ae5d2..32b5691610 100644 --- a/lib/gpu/lal_coul_long_cs.cpp +++ b/lib/gpu/lal_coul_long_cs.cpp @@ -23,7 +23,7 @@ const char *coul_long_cs=0; #include "lal_coul_long_cs.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CoulLongCST CoulLongCS extern Device pair_gpu_device; @@ -76,3 +76,4 @@ int CoulLongCST::init(const int ntypes, double **host_scale, } template class CoulLongCS; +} diff --git a/lib/gpu/lal_device.cpp b/lib/gpu/lal_device.cpp index 9410cc5250..5bd306ea5b 100644 --- a/lib/gpu/lal_device.cpp +++ b/lib/gpu/lal_device.cpp @@ -30,7 +30,7 @@ const char *device=0; #include "device_cubin.h" #endif -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define DeviceT Device template @@ -762,7 +762,9 @@ double DeviceT::host_memory_usage() const { template class Device; Device global_device; +} +using namespace LAMMPS_AL; int lmp_init_device(MPI_Comm world, MPI_Comm replica, const int first_gpu, const int last_gpu, const int gpu_mode, const double particle_split, const int nthreads, @@ -781,4 +783,3 @@ double lmp_gpu_forces(double **f, double **tor, double *eatom, double **vatom, double *virial, double &ecoul) { return global_device.fix_gpu(f,tor,eatom,vatom,virial,ecoul); } - diff --git a/lib/gpu/lal_dipole_lj.cpp b/lib/gpu/lal_dipole_lj.cpp index c97b76c820..b0929e2ffb 100644 --- a/lib/gpu/lal_dipole_lj.cpp +++ b/lib/gpu/lal_dipole_lj.cpp @@ -23,7 +23,7 @@ const char *dipole_lj=0; #include "lal_dipole_lj.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define DipoleLJT DipoleLJ extern Device device; @@ -168,3 +168,4 @@ void DipoleLJT::loop(const bool _eflag, const bool _vflag) { } template class DipoleLJ; +} diff --git a/lib/gpu/lal_dipole_lj_sf.cpp b/lib/gpu/lal_dipole_lj_sf.cpp index a33f38084f..dcf95bb126 100644 --- a/lib/gpu/lal_dipole_lj_sf.cpp +++ b/lib/gpu/lal_dipole_lj_sf.cpp @@ -23,7 +23,7 @@ const char *dipole_lj_sf=0; #include "lal_dipole_lj_sf.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define DipoleLJSFT DipoleLJSF extern Device device; @@ -168,3 +168,4 @@ void DipoleLJSFT::loop(const bool _eflag, const bool _vflag) { } template class DipoleLJSF; +} diff --git a/lib/gpu/lal_dipole_long_lj.cpp b/lib/gpu/lal_dipole_long_lj.cpp index 251e1def92..9648e9b15e 100644 --- a/lib/gpu/lal_dipole_long_lj.cpp +++ b/lib/gpu/lal_dipole_long_lj.cpp @@ -23,7 +23,7 @@ const char *dipole_long_lj=0; #include "lal_dipole_long_lj.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define DipoleLongLJT DipoleLongLJ extern Device device; @@ -171,3 +171,4 @@ void DipoleLongLJT::loop(const bool _eflag, const bool _vflag) { } template class DipoleLongLJ; +} diff --git a/lib/gpu/lal_dpd.cpp b/lib/gpu/lal_dpd.cpp index 4f6f2d641f..c5cbc7eb53 100644 --- a/lib/gpu/lal_dpd.cpp +++ b/lib/gpu/lal_dpd.cpp @@ -23,7 +23,7 @@ const char *dpd=0; #include "lal_dpd.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define DPDT DPD extern Device device; @@ -168,3 +168,4 @@ void DPDT::update_coeff(int ntypes, double **host_a0, double **host_gamma, } template class DPD; +} diff --git a/lib/gpu/lal_eam.cpp b/lib/gpu/lal_eam.cpp index b83972f4db..8c81353f36 100644 --- a/lib/gpu/lal_eam.cpp +++ b/lib/gpu/lal_eam.cpp @@ -23,7 +23,7 @@ const char *eam=0; #include "lal_eam.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define EAMT EAM @@ -531,3 +531,4 @@ void EAMT::loop2(const bool _eflag, const bool _vflag) { } template class EAM; +} diff --git a/lib/gpu/lal_gauss.cpp b/lib/gpu/lal_gauss.cpp index 1ef215d7ff..2f965758eb 100644 --- a/lib/gpu/lal_gauss.cpp +++ b/lib/gpu/lal_gauss.cpp @@ -23,7 +23,7 @@ const char *gauss=0; #include "lal_gauss.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define GaussT Gauss extern Device device; @@ -159,3 +159,4 @@ void GaussT::loop(const bool _eflag, const bool _vflag) { } template class Gauss; +} diff --git a/lib/gpu/lal_gayberne.cpp b/lib/gpu/lal_gayberne.cpp index ba15af672e..f17fc50f5f 100644 --- a/lib/gpu/lal_gayberne.cpp +++ b/lib/gpu/lal_gayberne.cpp @@ -26,7 +26,7 @@ const char *gayberne_lj=0; #include "lal_gayberne.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define GayBerneT GayBerne extern Device device; @@ -315,4 +315,4 @@ void GayBerneT::loop(const bool _eflag, const bool _vflag) { } template class GayBerne; - +} diff --git a/lib/gpu/lal_lj.cpp b/lib/gpu/lal_lj.cpp index 978b33e5d7..5bd015e364 100644 --- a/lib/gpu/lal_lj.cpp +++ b/lib/gpu/lal_lj.cpp @@ -23,7 +23,7 @@ const char *lj=0; #include "lal_lj.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJT LJ extern Device device; @@ -168,3 +168,4 @@ void LJT::loop(const bool _eflag, const bool _vflag) { } template class LJ; +} diff --git a/lib/gpu/lal_lj96.cpp b/lib/gpu/lal_lj96.cpp index 191f211ae4..6f74cd0f19 100644 --- a/lib/gpu/lal_lj96.cpp +++ b/lib/gpu/lal_lj96.cpp @@ -23,7 +23,7 @@ const char *lj96=0; #include "lal_lj96.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJ96T LJ96 extern Device device; @@ -152,3 +152,4 @@ void LJ96T::loop(const bool _eflag, const bool _vflag) { } template class LJ96; +} diff --git a/lib/gpu/lal_lj_class2_long.cpp b/lib/gpu/lal_lj_class2_long.cpp index 497e5989ad..24b07212ed 100644 --- a/lib/gpu/lal_lj_class2_long.cpp +++ b/lib/gpu/lal_lj_class2_long.cpp @@ -23,7 +23,7 @@ const char *lj_class2_long=0; #include "lal_lj_class2_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJClass2LongT LJClass2Long @@ -164,4 +164,4 @@ void LJClass2LongT::loop(const bool _eflag, const bool _vflag) { } template class LJClass2Long; - +} diff --git a/lib/gpu/lal_lj_coul.cpp b/lib/gpu/lal_lj_coul.cpp index a8255318bd..59ce9c5e61 100644 --- a/lib/gpu/lal_lj_coul.cpp +++ b/lib/gpu/lal_lj_coul.cpp @@ -23,7 +23,7 @@ const char *lj_coul=0; #include "lal_lj_coul.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJCoulT LJCoul extern Device device; @@ -164,3 +164,4 @@ void LJCoulT::loop(const bool _eflag, const bool _vflag) { } template class LJCoul; +} diff --git a/lib/gpu/lal_lj_coul_debye.cpp b/lib/gpu/lal_lj_coul_debye.cpp index 92167f314f..556a0a5cd3 100644 --- a/lib/gpu/lal_lj_coul_debye.cpp +++ b/lib/gpu/lal_lj_coul_debye.cpp @@ -23,7 +23,7 @@ const char *lj_coul_debye=0; #include "lal_lj_coul_debye.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJCoulDebyeT LJCoulDebye extern Device device; @@ -166,3 +166,4 @@ void LJCoulDebyeT::loop(const bool _eflag, const bool _vflag) { } template class LJCoulDebye; +} diff --git a/lib/gpu/lal_lj_coul_long.cpp b/lib/gpu/lal_lj_coul_long.cpp index 29d648bed2..66897a4aa7 100644 --- a/lib/gpu/lal_lj_coul_long.cpp +++ b/lib/gpu/lal_lj_coul_long.cpp @@ -23,7 +23,7 @@ const char *lj_coul_long=0; #include "lal_lj_coul_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJCoulLongT LJCoulLong extern Device device; @@ -181,3 +181,4 @@ void LJCoulLongT::loop(const bool _eflag, const bool _vflag) { } template class LJCoulLong; +} diff --git a/lib/gpu/lal_lj_coul_msm.cpp b/lib/gpu/lal_lj_coul_msm.cpp index 1358de9ee1..9a17d068ec 100644 --- a/lib/gpu/lal_lj_coul_msm.cpp +++ b/lib/gpu/lal_lj_coul_msm.cpp @@ -23,7 +23,7 @@ const char *lj_coul_msm=0; #include "lal_lj_coul_msm.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJCoulMSMT LJCoulMSM extern Device device; @@ -198,3 +198,4 @@ void LJCoulMSMT::loop(const bool _eflag, const bool _vflag) { } template class LJCoulMSM; +} diff --git a/lib/gpu/lal_lj_cubic.cpp b/lib/gpu/lal_lj_cubic.cpp index 21ea22845c..f8200ec037 100644 --- a/lib/gpu/lal_lj_cubic.cpp +++ b/lib/gpu/lal_lj_cubic.cpp @@ -23,7 +23,7 @@ const char *lj_cubic=0; #include "lal_lj_cubic.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJCubicT LJCubic extern Device device; @@ -157,3 +157,4 @@ void LJCubicT::loop(const bool _eflag, const bool _vflag) { } template class LJCubic; +} diff --git a/lib/gpu/lal_lj_dsf.cpp b/lib/gpu/lal_lj_dsf.cpp index 1efac3e821..b888f33f00 100644 --- a/lib/gpu/lal_lj_dsf.cpp +++ b/lib/gpu/lal_lj_dsf.cpp @@ -23,7 +23,7 @@ const char *lj_dsf=0; #include "lal_lj_dsf.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJDSFT LJDSF extern Device device; @@ -166,3 +166,4 @@ void LJDSFT::loop(const bool _eflag, const bool _vflag) { } template class LJDSF; +} diff --git a/lib/gpu/lal_lj_expand.cpp b/lib/gpu/lal_lj_expand.cpp index 34a4d71c0b..1c58cecfae 100644 --- a/lib/gpu/lal_lj_expand.cpp +++ b/lib/gpu/lal_lj_expand.cpp @@ -23,7 +23,7 @@ const char *lj_expand=0; #include "lal_lj_expand.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJExpandT LJExpand extern Device device; @@ -171,3 +171,4 @@ void LJExpandT::loop(const bool _eflag, const bool _vflag) { } template class LJExpand; +} diff --git a/lib/gpu/lal_lj_expand_coul_long.cpp b/lib/gpu/lal_lj_expand_coul_long.cpp index 32a4f8120e..3e5e00ef6a 100644 --- a/lib/gpu/lal_lj_expand_coul_long.cpp +++ b/lib/gpu/lal_lj_expand_coul_long.cpp @@ -23,7 +23,7 @@ const char *lj_expand_coul_long=0; #include "lal_lj_expand_coul_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJExpandCoulLongT LJExpandCoulLong extern Device device; @@ -181,3 +181,4 @@ void LJExpandCoulLongT::loop(const bool _eflag, const bool _vflag) { } template class LJExpandCoulLong; +} diff --git a/lib/gpu/lal_lj_gromacs.cpp b/lib/gpu/lal_lj_gromacs.cpp index 75f5a41917..0563151ddd 100644 --- a/lib/gpu/lal_lj_gromacs.cpp +++ b/lib/gpu/lal_lj_gromacs.cpp @@ -23,7 +23,7 @@ const char *lj_gromacs=0; #include "lal_lj_gromacs.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJGROMACST LJGROMACS extern Device device; @@ -162,3 +162,4 @@ void LJGROMACST::loop(const bool _eflag, const bool _vflag) { } template class LJGROMACS; +} diff --git a/lib/gpu/lal_lj_sdk.cpp b/lib/gpu/lal_lj_sdk.cpp index 618555e38a..c6a282576c 100644 --- a/lib/gpu/lal_lj_sdk.cpp +++ b/lib/gpu/lal_lj_sdk.cpp @@ -23,7 +23,7 @@ const char *lj_sdk=0; #include "lal_lj_sdk.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CGCMMT CGCMM extern Device device; @@ -152,3 +152,4 @@ void CGCMMT::loop(const bool _eflag, const bool _vflag) { } template class CGCMM; +} diff --git a/lib/gpu/lal_lj_sdk_long.cpp b/lib/gpu/lal_lj_sdk_long.cpp index 46caf6bd36..74dbfc40e3 100644 --- a/lib/gpu/lal_lj_sdk_long.cpp +++ b/lib/gpu/lal_lj_sdk_long.cpp @@ -23,7 +23,7 @@ const char *lj_sdk_long=0; #include "lal_lj_sdk_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CGCMMLongT CGCMMLong extern Device device; @@ -164,3 +164,4 @@ void CGCMMLongT::loop(const bool _eflag, const bool _vflag) { } template class CGCMMLong; +} diff --git a/lib/gpu/lal_mie.cpp b/lib/gpu/lal_mie.cpp index 1510275047..394d1f8a2f 100644 --- a/lib/gpu/lal_mie.cpp +++ b/lib/gpu/lal_mie.cpp @@ -23,7 +23,7 @@ const char *mie=0; #include "lal_mie.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define MieT Mie extern Device device; @@ -150,3 +150,4 @@ void MieT::loop(const bool _eflag, const bool _vflag) { } template class Mie; +} diff --git a/lib/gpu/lal_morse.cpp b/lib/gpu/lal_morse.cpp index cbdf928863..09da65d252 100644 --- a/lib/gpu/lal_morse.cpp +++ b/lib/gpu/lal_morse.cpp @@ -23,7 +23,7 @@ const char *morse=0; #include "lal_morse.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define MorseT Morse extern Device device; @@ -150,4 +150,4 @@ void MorseT::loop(const bool _eflag, const bool _vflag) { } template class Morse; - +} diff --git a/lib/gpu/lal_pppm.cpp b/lib/gpu/lal_pppm.cpp index fefa1172ab..8b5012f312 100644 --- a/lib/gpu/lal_pppm.cpp +++ b/lib/gpu/lal_pppm.cpp @@ -25,7 +25,7 @@ const char *pppm_d=0; #include "lal_pppm.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define PPPMT PPPM extern Device global_device; @@ -402,3 +402,4 @@ void PPPMT::compile_kernels(UCL_Device &dev) { template class PPPM; template class PPPM; +} diff --git a/lib/gpu/lal_re_squared.cpp b/lib/gpu/lal_re_squared.cpp index 9513f5a633..81dc3b13a4 100644 --- a/lib/gpu/lal_re_squared.cpp +++ b/lib/gpu/lal_re_squared.cpp @@ -26,7 +26,7 @@ const char *re_squared_lj=0; #include "lal_re_squared.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define RESquaredT RESquared extern Device device; @@ -315,4 +315,4 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) { } template class RESquared; - +} diff --git a/lib/gpu/lal_soft.cpp b/lib/gpu/lal_soft.cpp index 727b112ea5..8e944fa0a5 100644 --- a/lib/gpu/lal_soft.cpp +++ b/lib/gpu/lal_soft.cpp @@ -23,7 +23,7 @@ const char *soft=0; #include "lal_soft.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define SoftT Soft extern Device device; @@ -158,3 +158,4 @@ void SoftT::loop(const bool _eflag, const bool _vflag) { } template class Soft; +} diff --git a/lib/gpu/lal_sw.cpp b/lib/gpu/lal_sw.cpp index 46b6382a60..5c7bd45c76 100644 --- a/lib/gpu/lal_sw.cpp +++ b/lib/gpu/lal_sw.cpp @@ -23,7 +23,7 @@ const char *sw=0; #include "lal_sw.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define SWT SW extern Device device; @@ -262,4 +262,4 @@ void SWT::loop(const bool _eflag, const bool _vflag, const int evatom) { } template class SW; - +} diff --git a/lib/gpu/lal_table.cpp b/lib/gpu/lal_table.cpp index 0de59c84b2..d07b2716e4 100644 --- a/lib/gpu/lal_table.cpp +++ b/lib/gpu/lal_table.cpp @@ -23,7 +23,7 @@ const char *table=0; #include "lal_table.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define TableT Table #define LOOKUP 0 @@ -337,3 +337,4 @@ void TableT::loop(const bool _eflag, const bool _vflag) { } template class Table; +} diff --git a/lib/gpu/lal_tersoff.cpp b/lib/gpu/lal_tersoff.cpp index ef55b98a2d..27143acb0c 100644 --- a/lib/gpu/lal_tersoff.cpp +++ b/lib/gpu/lal_tersoff.cpp @@ -23,7 +23,7 @@ const char *tersoff=0; #include "lal_tersoff.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define TersoffT Tersoff extern Device device; @@ -329,4 +329,4 @@ void TersoffT::loop(const bool _eflag, const bool _vflag, const int evatom) { } template class Tersoff; - +} diff --git a/lib/gpu/lal_tersoff_mod.cpp b/lib/gpu/lal_tersoff_mod.cpp index 3cbb488cab..182859bdd4 100644 --- a/lib/gpu/lal_tersoff_mod.cpp +++ b/lib/gpu/lal_tersoff_mod.cpp @@ -23,7 +23,7 @@ const char *tersoff_mod=0; #include "lal_tersoff_mod.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define TersoffMT TersoffMod extern Device device; @@ -329,4 +329,4 @@ void TersoffMT::loop(const bool _eflag, const bool _vflag, const int evatom) { } template class TersoffMod; - +} diff --git a/lib/gpu/lal_tersoff_zbl.cpp b/lib/gpu/lal_tersoff_zbl.cpp index ebf67285ed..92db59679e 100644 --- a/lib/gpu/lal_tersoff_zbl.cpp +++ b/lib/gpu/lal_tersoff_zbl.cpp @@ -23,7 +23,7 @@ const char *tersoff_zbl=0; #include "lal_tersoff_zbl.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define TersoffZT TersoffZBL extern Device device; @@ -355,4 +355,4 @@ void TersoffZT::loop(const bool _eflag, const bool _vflag, const int evatom) { } template class TersoffZBL; - +} diff --git a/lib/gpu/lal_ufm.cpp b/lib/gpu/lal_ufm.cpp index c7aa2cca39..9b7d42dec9 100644 --- a/lib/gpu/lal_ufm.cpp +++ b/lib/gpu/lal_ufm.cpp @@ -25,7 +25,7 @@ const char *ufm=0; #include "lal_ufm.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define UFMT UFM extern Device device; @@ -170,3 +170,4 @@ void UFMT::loop(const bool _eflag, const bool _vflag) { } template class UFM; +} diff --git a/lib/gpu/lal_vashishta.cpp b/lib/gpu/lal_vashishta.cpp index 5a01a9bd46..350ae8e8fd 100644 --- a/lib/gpu/lal_vashishta.cpp +++ b/lib/gpu/lal_vashishta.cpp @@ -23,7 +23,7 @@ const char *vashishta=0; #include "lal_vashishta.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define VashishtaT Vashishta extern Device device; @@ -295,4 +295,4 @@ void VashishtaT::loop(const bool _eflag, const bool _vflag, const int evatom) { } template class Vashishta; - +} diff --git a/lib/gpu/lal_yukawa.cpp b/lib/gpu/lal_yukawa.cpp index a316d195ac..453139e537 100644 --- a/lib/gpu/lal_yukawa.cpp +++ b/lib/gpu/lal_yukawa.cpp @@ -23,7 +23,7 @@ const char *yukawa=0; #include "lal_yukawa.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define YukawaT Yukawa extern Device device; @@ -147,3 +147,4 @@ void YukawaT::loop(const bool _eflag, const bool _vflag) { } template class Yukawa; +} diff --git a/lib/gpu/lal_yukawa_colloid.cpp b/lib/gpu/lal_yukawa_colloid.cpp index af29938a68..e71e962ffd 100644 --- a/lib/gpu/lal_yukawa_colloid.cpp +++ b/lib/gpu/lal_yukawa_colloid.cpp @@ -23,7 +23,7 @@ const char *yukawa_colloid=0; #include "lal_yukawa_colloid.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define YukawaColloidT YukawaColloid extern Device device; @@ -289,3 +289,4 @@ void YukawaColloidT::loop(const bool _eflag, const bool _vflag) { } template class YukawaColloid; +} diff --git a/lib/gpu/lal_zbl.cpp b/lib/gpu/lal_zbl.cpp index 77e55a62f9..2bf3369174 100644 --- a/lib/gpu/lal_zbl.cpp +++ b/lib/gpu/lal_zbl.cpp @@ -23,7 +23,7 @@ const char *zbl=0; #include "lal_zbl.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define ZBLT ZBL extern Device device; @@ -157,3 +157,4 @@ void ZBLT::loop(const bool _eflag, const bool _vflag) { } template class ZBL; +} diff --git a/src/KOKKOS/neigh_list_kokkos.cpp b/src/KOKKOS/neigh_list_kokkos.cpp index 1c78fe3a68..2b9c5ef645 100644 --- a/src/KOKKOS/neigh_list_kokkos.cpp +++ b/src/KOKKOS/neigh_list_kokkos.cpp @@ -35,8 +35,9 @@ template void NeighListKokkos::grow(int nmax) { // skip if this list is already long enough to store nmax atoms + // and maxneighs neighbors - if (nmax <= maxatoms) return; + if (nmax <= maxatoms && d_neighbors.extent(1) >= maxneighs) return; maxatoms = nmax; k_ilist = diff --git a/src/USER-INTEL/fix_nh_intel.cpp b/src/USER-INTEL/fix_nh_intel.cpp index bf4764f104..a072e823a4 100644 --- a/src/USER-INTEL/fix_nh_intel.cpp +++ b/src/USER-INTEL/fix_nh_intel.cpp @@ -335,7 +335,7 @@ void FixNHIntel::reset_dt() if (nlocal > _nlocal_max) { if (_nlocal_max) memory->destroy(_dtfm); _nlocal_max = static_cast(1.20 * nlocal); - memory->create(_dtfm, _nlocal_max * 3, "fix_nve_intel:dtfm"); + memory->create(_dtfm, _nlocal_max * 3, "fix_nh_intel:dtfm"); } _nlocal3 = nlocal * 3; diff --git a/src/USER-INTEL/fix_nve_intel.cpp b/src/USER-INTEL/fix_nve_intel.cpp index 7dee31d2f4..f5d0513b65 100644 --- a/src/USER-INTEL/fix_nve_intel.cpp +++ b/src/USER-INTEL/fix_nve_intel.cpp @@ -75,6 +75,7 @@ void FixNVEIntel::initial_integrate(int /*vflag*/) x[i] += dtv * v[i]; } } else if (igroup == 0) { + if (neighbor->ago == 0) reset_dt(); #if defined(LMP_SIMD_COMPILER) #pragma vector aligned #pragma simd @@ -84,6 +85,7 @@ void FixNVEIntel::initial_integrate(int /*vflag*/) x[i] += dtv * v[i]; } } else { + if (neighbor->ago == 0) reset_dt(); #if defined(LMP_SIMD_COMPILER) #pragma vector aligned #pragma simd @@ -114,6 +116,15 @@ void FixNVEIntel::final_integrate() #endif for (int i = 0; i < _nlocal3; i++) v[i] += dtfm * f[i]; + } else if (igroup == 0) { + if (neighbor->ago == 0) reset_dt(); + #if defined(LMP_SIMD_COMPILER) + #pragma vector aligned + #pragma simd + #endif + for (int i = 0; i < _nlocal3; i++) { + v[i] += _dtfm[i] * f[i]; + } } else { if (neighbor->ago == 0) reset_dt(); #if defined(LMP_SIMD_COMPILER) diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp index f8fea76c94..a050e5a13a 100644 --- a/src/fix_langevin.cpp +++ b/src/fix_langevin.cpp @@ -301,7 +301,6 @@ void FixLangevin::post_force(int /*vflag*/) // this avoids testing them inside inner loop: // TSTYLEATOM, GJF, TALLY, BIAS, RMASS, ZERO -#ifdef TEMPLATED_FIX_LANGEVIN if (tstyle == ATOM) if (gjfflag) if (tallyflag) @@ -428,10 +427,6 @@ void FixLangevin::post_force(int /*vflag*/) else if (zeroflag) post_force_templated<0,0,0,0,0,1>(); else post_force_templated<0,0,0,0,0,0>(); -#else - post_force_untemplated(int(tstyle==ATOM), gjfflag, tallyflag, - int(tbiasflag==BIAS), int(rmass!=NULL), zeroflag); -#endif } /* ---------------------------------------------------------------------- */ @@ -445,15 +440,9 @@ void FixLangevin::post_force_respa(int vflag, int ilevel, int /*iloop*/) modify forces using one of the many Langevin styles ------------------------------------------------------------------------- */ -#ifdef TEMPLATED_FIX_LANGEVIN template < int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY, int Tp_BIAS, int Tp_RMASS, int Tp_ZERO > void FixLangevin::post_force_templated() -#else -void FixLangevin::post_force_untemplated - (int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY, - int Tp_BIAS, int Tp_RMASS, int Tp_ZERO) -#endif { double gamma1,gamma2; diff --git a/src/fix_langevin.h b/src/fix_langevin.h index 024e7a9539..4b5570ac2e 100644 --- a/src/fix_langevin.h +++ b/src/fix_langevin.h @@ -72,16 +72,10 @@ class FixLangevin : public Fix { class RanMars *random; int seed; - // comment next line to turn off templating -#define TEMPLATED_FIX_LANGEVIN -#ifdef TEMPLATED_FIX_LANGEVIN template < int Tp_TSTYLEATOM, int Tp_GJF, int Tp_TALLY, int Tp_BIAS, int Tp_RMASS, int Tp_ZERO > void post_force_templated(); -#else - void post_force_untemplated(int, int, int, - int, int, int); -#endif + void omega_thermostat(); void angmom_thermostat(); void compute_target();