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vasp544_op_gnu_ips.patch
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diff -urwi vasp.5.4.4/makefile.include vasp.5.4.4.new/makefile.include
--- vasp.5.4.4/makefile.include 2017-04-20 05:04:22.000000000 -0400
+++ vasp.5.4.4.new/makefile.include 2019-07-14 22:18:52.548376050 -0400
@@ -1,13 +1,13 @@
# Precompiler options
CPP_OPTIONS= -DHOST=\"LinuxGNU\" \
- -DMPI -DMPI_BLOCK=8000 \
+ -DMPI -DMPI_BLOCK=64000 \
-Duse_collective \
- -DscaLAPACK \
- -DCACHE_SIZE=4000 \
+ -DCACHE_SIZE=64000 \
-Davoidalloc \
-Duse_bse_te \
-Dtbdyn \
- -Duse_shmem
+ -Duse_shmem \
+ -Dkind8 -DPGI16
CPP = gcc -E -P -C -w $*$(FUFFIX) >$*$(SUFFIX) $(CPP_OPTIONS)
@@ -21,16 +21,16 @@
OFLAG_IN = $(OFLAG)
DEBUG = -O0
-LIBDIR = /opt/gfortran/libs/
-BLAS = -L$(LIBDIR) -lrefblas
-LAPACK = -L$(LIBDIR) -ltmglib -llapack
+LIBDIR = /mnt/workspace/VASP/inst/lib64
+BLAS = -L$(LIBDIR) -lopenblas
+LAPACK = -L$(LIBDIR) -lopenblas
BLACS =
-SCALAPACK = -L$(LIBDIR) -lscalapack $(BLACS)
+SCALAPACK = #-L$(LIBDIR) -lscalapack $(BLACS)
LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS)
-FFTW ?= /opt/gfortran/fftw-3.3.4-GCC-5.4.1
-LLIBS += -L$(FFTW)/lib -lfftw3
+FFTW ?= /mnt/workspace/VASP/inst
+LLIBS += -L$(FFTW)/lib64 -lfftw3
INCS = -I$(FFTW)/include
OBJECTS = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
@@ -70,11 +70,11 @@
CFLAGS = -fPIC -DADD_ -openmp -DMAGMA_WITH_MKL -DMAGMA_SETAFFINITY -DGPUSHMEM=300 -DHAVE_CUBLAS
CUDA_ROOT ?= /usr/local/cuda
-NVCC := $(CUDA_ROOT)/bin/nvcc
+NVCC := $(CUDA_ROOT)/bin/nvcc -ccbin=/mnt/workspace/VASP/inst/bin/gcc -Xcompiler -ansi #-mabi=ieeelongdouble -Xcompiler -ansi
CUDA_LIB := -L$(CUDA_ROOT)/lib64 -lnvToolsExt -lcudart -lcuda -lcufft -lcublas
GENCODE_ARCH := -gencode=arch=compute_30,code=\"sm_30,compute_30\" \
-gencode=arch=compute_35,code=\"sm_35,compute_35\" \
-gencode=arch=compute_60,code=\"sm_60,compute_60\"
-MPI_INC = /opt/gfortran/openmpi-1.10.2/install/ompi-1.10.2-GFORTRAN-5.4.1/include
+MPI_INC = /opt/ibm/spectrum_mpi/include
diff -urwi vasp.5.4.4/src/makefile vasp.5.4.4.new/src/makefile
--- vasp.5.4.4/src/makefile 2017-04-20 05:03:58.000000000 -0400
+++ vasp.5.4.4.new/src/makefile 2019-07-12 10:25:52.121686787 -0400
@@ -65,14 +65,14 @@
FPP+=-DNGXhalf
endif
LIB += CUDA
- LLIB += CUDA/lib/libCudaUtils_x86_64.a $(CUDA_LIB)
+ LLIB += CUDA/lib/libCudaUtils_ppc64le.a $(CUDA_LIB)
EXE=vasp_gpu
CPP_OPTIONS += $(CPP_GPU)
OBJS=$(SOURCE_GPU) $(OBJECTS_GPU)
else ifeq ($(VERSION),gpu_ncl)
EXE=vasp_gpu_ncl
LIB += CUDA
- LLIB += CUDA/lib/libCudaUtils_x86_64.a $(CUDA_LIB)
+ LLIB += CUDA/lib/libCudaUtils_ppc64le.a $(CUDA_LIB)
CPP_OPTIONS += $(CPP_GPU)
OBJS=$(SOURCE_GPU) $(OBJECTS_GPU)
else
@@ -84,11 +84,13 @@
OBJS_O2=$(filter-out $(OBJECTS_O1) $(OBJECTS_O2) $(OBJECTS_O3) $(OBJECTS_IN),$(SOURCE_O2)) $(OBJECTS_O2)
OBJS_O3=$(filter-out $(OBJECTS_O1) $(OBJECTS_O2) $(OBJECTS_O3) $(OBJECTS_IN),$(SOURCE_O3)) $(OBJECTS_O3)
OBJS_IN=$(filter-out $(OBJECTS_O1) $(OBJECTS_O2) $(OBJECTS_O3) $(OBJECTS_IN),$(SOURCE_IN)) $(OBJECTS_IN)
+OBJS_NOPAR=$(OBJECTS_NOPAR)
F90SRC_O1=$(OBJS_O1:.o=$(SUFFIX))
F90SRC_O2=$(OBJS_O2:.o=$(SUFFIX))
F90SRC_O3=$(OBJS_O3:.o=$(SUFFIX))
F90SRC_IN=$(OBJS_IN:.o=$(SUFFIX))
+F90SRC_N0PAR=$(OBJS_NOPAR:.o=$(SUFFIX))
ifeq ($(FFLAGS_1),)
FFLAGS_1=$(FFLAGS)
@@ -184,6 +186,10 @@
$(OBJS_IN): %.o: %$(SUFFIX)
$(FC) $(FREE) $(FFLAGS_IN) $(OFLAG_IN) $(INCS_IN) -c $*$(SUFFIX)
+# $(OBJS_NOPAR): $(F90SRC_NOPAR)
+$(OBJS_NOPAR): %.o: %$(SUFFIX)
+ $(FC) $(FREE) $(FFLAGS_3) $(OFLAG_3) $(INCS_3) -c $*$(SUFFIX)
+
cleanall: clean
rm -rf $(LIB) *.F test.x
diff -urwi vasp.5.4.4/src/CUDA/common.mk vasp.5.4.4.new/src/CUDA/common.mk
--- vasp.5.4.4/src/CUDA/common.mk 2017-04-20 05:03:55.000000000 -0400
+++ vasp.5.4.4.new/src/CUDA/common.mk 2019-07-12 10:22:40.839894093 -0400
@@ -107,6 +107,12 @@
CXX_ARCH_FLAGS += -m32
endif
else
+ ifeq "$(strip $(ppc64le))" ""
+ NVCCFLAGS += -m64
+ LIB_ARCH = ppc64le
+ CUDPPLIB_SUFFIX = ppc64le
+ CXX_ARCH_FLAGS += -m64
+ else
LIB_ARCH = x86_64
CUDPPLIB_SUFFIX = x86_64
NVCCFLAGS += -m64
@@ -120,11 +126,13 @@
endif
endif
endif
+endif
# Compiler-specific flags (by default, we always use sm_10 and sm_20), unless we use the SMVERSION template
GENCODE_SM30 := -gencode=arch=compute_30,code=\"sm_30,compute_30\"
GENCODE_SM20 := -gencode=arch=compute_20,code=\"sm_20,compute_20\"
GENCODE_SM35 := -gencode=arch=compute_35,code=\"sm_35,compute_35\"
+GENCODE_SM60 := -gencode=arch=compute_60,code=\"sm_60,compute_60\"
CXXFLAGS += $(CXXWARN_FLAGS) $(CXX_ARCH_FLAGS)
CFLAGS += $(CWARN_FLAGS) $(CXX_ARCH_FLAGS)
diff -urwi vasp.5.4.4/src/broyden.F vasp.5.4.4.new/src/broyden.F
--- vasp.5.4.4/src/broyden.F 2019-07-12 05:42:08.163632224 -0400
+++ vasp.5.4.4.new/src/broyden.F 2019-07-12 05:47:54.508730130 -0400
@@ -909,7 +909,7 @@
CALL DGEGV(0,GP,MAXIT,SP,MAXIT,AUXC,AUXBET,AUX,1,ITERM1, &
& AUX,MAX(8*MAXIT,MAXIT*MAXIT))
#else
- CALL DGEGV('N','N',ITERM1,GP,MAXIT,SP,MAXIT,AUXR,AUXI,AUXBET, &
+ CALL DGGEV('N','N',ITERM1,GP,MAXIT,SP,MAXIT,AUXR,AUXI,AUXBET, &
& AUX,1,AUX,1,AUX,MAX(8*MAXIT,MAXIT*MAXIT),INFO)
AUXC= CMPLX( AUXR , AUXI ,KIND=q)
#endif
diff -urwi vasp.5.4.4/src/dynbr.F vasp.5.4.4.new/src/dynbr.F
--- vasp.5.4.4/src/dynbr.F 2019-07-12 05:41:38.744898016 -0400
+++ vasp.5.4.4.new/src/dynbr.F 2019-07-12 05:45:09.665822780 -0400
@@ -382,7 +382,7 @@
CALL DGEGV(0,GP,MAXIT,SP,MAXIT,AUXC,AUXBET,AUX,1,NORDER, &
AUX,MAXIT*MAXIT)
#else
- CALL DGEGV('N','N',NORDER,GP,MAXIT,SP,MAXIT,AUXR,AUXI,AUXBET, &
+ CALL DGGEV('N','N',NORDER,GP,MAXIT,SP,MAXIT,AUXR,AUXI,AUXBET, &
AUX,1,AUX,1,AUX,MAXIT*MAX(8,MAXIT),INFO)
AUXC= CMPLX( AUXR , AUXI ,KIND=q)
#endif
diff -urwi vasp.5.4.4/src/fast_aug.F vasp.5.4.4.new/src/fast_aug.F
--- vasp.5.4.4/src/fast_aug.F 2017-04-20 05:03:56.000000000 -0400
+++ vasp.5.4.4.new/src/fast_aug.F 2019-07-12 09:50:48.922133838 -0400
@@ -122,9 +122,10 @@
TYPE (nonlr_struct) :: FAST_AUG
#ifndef PGI16
REAL(q), POINTER, CONTIGUOUS :: TRANS_MATRIX(:,:,:,:)
+ REAL(q), POINTER, CONTIGUOUS :: pTRANS_MATRIX(:,:,:)
#else
REAL(q), POINTER :: TRANS_MATRIX(:,:,:,:)
- REAL(q), POINTER, CONTIGUOUS :: pTRANS_MATRIX(:,:,:)
+ REAL(q), POINTER :: pTRANS_MATRIX(:,:,:)
#endif
INTEGER :: LMDIM ! leading dimension of arrays like CDIJ
@@ -415,9 +416,10 @@
TYPE (nonlr_struct) :: FAST_AUG_NEW
#ifndef PGI16
REAL(q), POINTER, CONTIGUOUS :: TRANS_MATRIX(:,:,:,:)
+ REAL(q), POINTER, CONTIGUOUS :: pTRANS_MATRIX(:,:,:)
#else
REAL(q), POINTER :: TRANS_MATRIX(:,:,:,:)
- REAL(q), POINTER, CONTIGUOUS :: pTRANS_MATRIX(:,:,:)
+ REAL(q), POINTER :: pTRANS_MATRIX(:,:,:)
#endif
INTEGER :: LMAX_FOCKAE, NMAX_FOCKAE
@@ -518,7 +520,11 @@
IMPLICIT NONE
TYPE (nonlr_struct) :: FAST_AUG
+#ifndef PGI16
REAL(q), POINTER, CONTIGUOUS :: TRANS_MATRIX(:,:,:,:)
+#else
+ REAL(q), POINTER :: TRANS_MATRIX(:,:,:,:)
+#endif
! local
INTEGER NT
@@ -1801,7 +1807,11 @@
TYPE (wavedes) WDES
TYPE (wavedes1) AUG_DES
+#ifndef PGI16
REAL(q), CONTIGUOUS :: TRANS_MATRIX(:,:,:,:)
+#else
+ REAL(q) :: TRANS_MATRIX(:,:,:,:)
+#endif
GDEF :: CRHODE(:,:,:,:)
GDEF :: CRHOLM(:)
REAL(q) :: FACT ! arbitrary multiplication factor
@@ -1863,7 +1873,11 @@
TYPE (wavedes1) WDES
TYPE (wavedes1) AUG_DES
LOGICAL LOVERL
+#ifndef PGI16
REAL(q), CONTIGUOUS :: TRANS_MATRIX(:, :, :, :)
+#else
+ REAL(q) :: TRANS_MATRIX(:, :, :, :)
+#endif
GDEF :: CPROJ1(:)
GDEF :: CPROJ2(:)
GDEF :: CTMP
@@ -1929,7 +1943,11 @@
TYPE (wavedes1) WDES
TYPE (wavedes1) AUG_DES
LOGICAL LOVERL
+#ifndef PGI16
REAL(q), CONTIGUOUS :: TRANS_MATRIX(:, :, :, :)
+#else
+ REAL(q) :: TRANS_MATRIX(:, :, :, :)
+#endif
GDEF :: CPROJ1(:)
GDEF :: CPROJ2(:)
GDEF :: CTMP
@@ -1990,7 +2008,11 @@
TYPE (wavedes1) WDES
TYPE (wavedes1) AUG_DES
LOGICAL LOVERL
+#ifndef PGI16
REAL(q), CONTIGUOUS :: TRANS_MATRIX(:, :, :, :)
+#else
+ REAL(q) :: TRANS_MATRIX(:, :, :, :)
+#endif
GDEF :: CPROJ1(:)
GDEF :: CPROJ2(:)
GDEF :: CTMP
@@ -2058,7 +2080,11 @@
GDEF :: GU_R_PROJ(:,:)
GDEF :: GWORK(:,:)
INTEGER :: NP ! number of grid points
+#ifndef PGI16
REAL(q), CONTIGUOUS :: TRANS_MATRIX(:, :, :)
+#else
+ REAL(q) :: TRANS_MATRIX(:, :, :)
+#endif
INTEGER :: LMMAXC ! maximum number of orbital channels
INTEGER :: LMBASE ! base index
INTEGER :: NLM_LMMAX ! maximum number of charge channels
@@ -2103,7 +2129,11 @@
TYPE (wavedes1) WDES
TYPE (wavedes1) AUG_DES
LOGICAL LOVERL
+#ifndef PGI16
REAL(q), CONTIGUOUS :: TRANS_MATRIX(:, :, :, :)
+#else
+ REAL(q) :: TRANS_MATRIX(:, :, :, :)
+#endif
GDEF :: CPROJ1(:)
GDEF :: CPROJ2(:)
GDEF :: CTMP
@@ -2164,7 +2194,11 @@
TYPE (wavedes1) WDES
TYPE (wavedes1) AUG_DES
LOGICAL LOVERL
+#ifndef PGI16
REAL(q), CONTIGUOUS :: TRANS_MATRIX(:, :, :, :)
+#else
+ REAL(q) :: TRANS_MATRIX(:, :, :, :)
+#endif
GDEF :: CPROJ1(:)
GDEF :: CPROJ2(:)
GDEF :: CTMP
@@ -2232,7 +2266,11 @@
TYPE (wavedes1) WDES
TYPE (wavedes1) AUG_DES
LOGICAL LOVERL
+#ifndef PGI16
REAL(q), CONTIGUOUS :: TRANS_MATRIX(:, :, :, :)
+#else
+ REAL(q) :: TRANS_MATRIX(:, :, :, :)
+#endif
GDEF :: CPROJ1(:)
GDEF :: CPROJ2(:)
GDEF :: CTMP
@@ -2369,7 +2407,11 @@
TYPE (wavedes1) WDES
TYPE (wavedes1) AUG_DES
LOGICAL LOVERL
+#ifndef PGI16
REAL(q), CONTIGUOUS :: TRANS_MATRIX(:, :, :, :)
+#else
+ REAL(q) :: TRANS_MATRIX(:, :, :, :)
+#endif
GDEF :: CPROJ1(:)
GDEF :: CPROJ2(:)
GDEF :: CTMP
@@ -2444,7 +2486,11 @@
TYPE (wavedes) WDES
TYPE (wavedes1) AUG_DES
+#ifndef PGI16
REAL(q), CONTIGUOUS :: TRANS_MATRIX(:,:,:,:)
+#else
+ REAL(q) :: TRANS_MATRIX(:,:,:,:)
+#endif
GDEF CDIJ(:,:,:,:)
GDEF CDLM(:)
@@ -2503,7 +2549,11 @@
TYPE (wavedes) WDES
TYPE (wavedes1) AUG_DES
+#ifndef PGI16
REAL(q), CONTIGUOUS :: TRANS_MATRIX(:,:,:,:)
+#else
+ REAL(q) :: TRANS_MATRIX(:,:,:,:)
+#endif
GDEF CDIJ(:,:,:,:)
GDEF CDLM(:)
INTEGER :: LMAX(:)
@@ -2560,7 +2610,11 @@
GDEF :: GI_R_PROJ(:,:) ! in: G(r', N beta)
GDEF :: GWORK(:,:) ! in: W(r',NLM)
INTEGER :: NP ! number of grid points
+#ifndef PGI16
REAL(q), CONTIGUOUS :: TRANS_MATRIX(:, :, :)
+#else
+ REAL(q) :: TRANS_MATRIX(:, :, :)
+#endif
INTEGER :: LMMAXC ! maximum number of orbital channels
INTEGER :: LMBASE ! base index
INTEGER :: NLM_LMMAX ! maximum number of charge channels
@@ -3026,7 +3080,11 @@
INTEGER :: LD
INTEGER LMMAX
+#ifndef PGI16
REAL(q), CONTIGUOUS :: TRANS_MATRIX(LD, LD, LMMAX)
+#else
+ REAL(q) :: TRANS_MATRIX(LD, LD, LMMAX)
+#endif
INTEGER :: LDCDIJ
GDEF CDLM(LMMAX)
GDEF CDIJ(LDCDIJ,LDCDIJ)
diff -urwi vasp.5.4.4/src/wave.F vasp.5.4.4.new/src/wave.F
--- vasp.5.4.4/src/wave.F 2017-04-20 05:04:00.000000000 -0400
+++ vasp.5.4.4.new/src/wave.F 2019-07-12 09:09:47.588017133 -0400
@@ -176,15 +176,15 @@
!
TYPE wavespin
TYPE(wavedes),POINTER:: WDES ! descriptor for orbital
-!#ifndef PGI16
-! COMPLEX(q),POINTER,CONTIGUOUS:: CPTWFP(:,:,:,:) ! plane wave coefficients of orbital, (orbital) C_G,n,k,spin
-! ! indices: plane wave, local band index, k-point, spin
-! GDEF ,POINTER,CONTIGUOUS:: CPROJ(:,:,:,:) ! orbital character <p_alpha| phi_n,k,spin>
-! ! indices: projectors, local band index, k-point, spin
-!#else
+#ifndef PGI16
+ COMPLEX(q),POINTER,CONTIGUOUS:: CPTWFP(:,:,:,:) ! plane wave coefficients of orbital, (orbital) C_G,n,k,spin
+ ! indices: plane wave, local band index, k-point, spin
+ GDEF ,POINTER,CONTIGUOUS:: CPROJ(:,:,:,:) ! orbital character <p_alpha| phi_n,k,spin>
+ ! indices: projectors, local band index, k-point, spin
+#else
COMPLEX(q),POINTER :: CPTWFP(:,:,:,:)
GDEF ,POINTER :: CPROJ(:,:,:,:)
-!#endif
+#endif
REAL(q), POINTER:: FERWE(:,:,:) ! fermi-weight for each band stored on local node
! local band index, k-point, spin
REAL(q), POINTER:: AUX (:,:,:) ! auxilary
@@ -267,8 +267,13 @@
COMPLEX(q),POINTER :: CPTWFP(:,:)
GDEF ,POINTER :: CPROJ(:,:)
#endif
+#ifndef PGI16
COMPLEX(q),POINTER,CONTIGUOUS:: CW_RED(:,:) ! redistributed orbitals
GDEF ,POINTER,CONTIGUOUS:: CPROJ_RED(:,:)! orbital character redistributed
+#else
+ COMPLEX(q),POINTER :: CW_RED(:,:) ! redistributed orbitals
+ GDEF ,POINTER :: CPROJ_RED(:,:)! orbital character redistributed
+#endif
REAL(q), POINTER:: FERWE(:) ! fermi-weight for each band
REAL(q), POINTER:: AUX (:) ! auxilary
COMPLEX(q),POINTER:: CELEN(:) ! eigenvalues