Error in make std while installing version 6.5.1

[prabhakar.singh]

Error in make std command while installing vasp6.5.1. I'm able to install older version of vasp v6.1.2 and v6.4. But not able to install v6.5.1. I'm attaching screenshot for your reference.
Help Needed!!!

[michael_wolloch]

Dear Prabhakar Singh,

I am happy to help you with your installation issues, but I will need more information about your installation setup. Please provide:

1. The compiler vendor and the compiler's version number.

2. The makefile.include you are using (as a file attachment, not a screenshot).

3. The complete log of your make command by using something like

   Code: Select all

   DEPS=1 make -j 16 std >make_process.log 2>&1

4. A list of the modules and/or libraries you have loaded on your machine during compilation (e.g., which MPI version, which ScaLAPACK, etc)

5. Any other information about the system you are compiling for could be helpful as well. E.g., output of

   Code: Select all

   lscpu

   or the type of GPUs, if you are compiling for GPUs as well.

Thank you,
Michael Wolloch

[prabhakar.singh]

Dear Michael,
I'm trying to install it on a cluster. Here are the modules that I loaded.
Compilers
- module load intel/2018.5.274 (contains mpi)
- module load gnu8/8.3.0
- module load fftw3/3.3.8

The same setup and makefile.include works for VASP 6.1.2. I'm able to install it without any error. But for vasp 6.5.1, 6.5.0, I'm unable to install.

I'm trying to attach makefile.include and logs but somehow it says invalid file extension while adding files. I've tried pdf, docx, txt and without extension also but it is not being added.

Below is the makefile.include for your reference.

# Precompiler options
CPP_OPTIONS= -DHOST=\"LinuxIFC\"\
-DMPI -DMPI_BLOCK=8000 \
-Duse_collective \
-DscaLAPACK \
-DCACHE_SIZE=4000 \
-Davoidalloc \
-Duse_bse_te \
-Dtbdyn \
-Duse_shmem

CPP = fpp -f_com=no -free -w0 $*$(FUFFIX) $*$(SUFFIX) $(CPP_OPTIONS)

FC = mpiifort
FCL = mpiifort -mkl=sequential -lstdc++

FREE = -free -names lowercase

FFLAGS = -assume byterecl -w
OFLAG = -O2
OFLAG_IN = $(OFLAG)
DEBUG = -O0
MKLROOT = /opt/ohpc/pub/intel2018_re/compilers_and_libraries_2018.5.274/linux/mkl
MKL_PATH = $(MKLROOT)/lib/intel64
BLAS =
LAPACK = -L${MKL_PATH} -lmkl_scalapack_lp64 -lmkl_lapack95_lp64
BLACS = -L${MKL_PATH} -lmkl_blacs_intelmpi_lp64
SCALAPACK = $(MKL_PATH)/libmkl_scalapack_lp64.a $(BLACS)

OBJECTS = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o

INCS =-I$(MKLROOT)/include/fftw

LLIBS = $(SCALAPACK) $(LAPACK) $(BLAS)

OBJECTS_O1 += fftw3d.o fftmpi.o fftmpiw.o
OBJECTS_O2 += fft3dlib.o

# For what used to be vasp.5.lib
CPP_LIB = $(CPP)
FC_LIB = $(FC)
CC_LIB = icc
CFLAGS_LIB = -O
FFLAGS_LIB = -O1
FREE_LIB = $(FREE)

OBJECTS_LIB= linpack_double.o getshmem.o

# For the parser library
CXX_PARS = icpc

LIBS += parser
LLIBS += -Lparser -lparser -lstdc++

# Normally no need to change this
SRCDIR = ../../src
BINDIR = ../../bin

#================================================
# GPU Stuff

CPP_GPU = -DCUDA_GPU -DRPROMU_CPROJ_OVERLAP -DUSE_PINNED_MEMORY -DCUFFT_MIN=28 -UscaLAPACK

OBJECTS_GPU = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d_gpu.o fftmpiw_gpu.o

CC = icc
CXX = icpc
CFLAGS = -fPIC -DADD_ -Wall -openmp -DMAGMA_WITH_MKL -DMAGMA_SETAFFINITY -DGPUSHMEM=300 -DHAVE_CUBLAS

CUDA_ROOT ?= /usr/local/cuda/
NVCC := $(CUDA_ROOT)/bin/nvcc -ccbin=icc
CUDA_LIB := -L$(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\"

Below is the output of lscpu command.

Architecture: x86_64
CPU op-mode(s): 32-bit, 64-bit
Byte Order: Little Endian
CPU(s): 80
On-line CPU(s) list: 0-79
Thread(s) per core: 2
Core(s) per socket: 20
Socket(s): 2
NUMA node(s): 2
Vendor ID: GenuineIntel
CPU family: 6
Model: 85
Model name: Intel(R) Xeon(R) Gold 6148 CPU @ 2.40GHz
Stepping: 4
CPU MHz: 999.902
CPU max MHz: 3700.0000
CPU min MHz: 1000.0000
BogoMIPS: 4800.00
Virtualization: VT-x
L1d cache: 32K
L1i cache: 32K
L2 cache: 1024K
L3 cache: 28160K
NUMA node0 CPU(s): 0-19,40-59
NUMA node1 CPU(s): 20-39,60-79

Also let me know if you need any more information from my side.

[michael_wolloch]

Dear Prabhakar Singh,

Apologies, I should have linked to our posting guidelines or mentioned that you should upload a .zip file when using the forum.

I'm trying to install it on a cluster. Here are the modules that I loaded.
Compilers

• module load intel/2018.5.274 (contains mpi)
• module load gnu8/8.3.0
• module load fftw3/3.3.8

This is a very old version of the Intel compiler. We strongly recommend recent compilers to our users! Please check if you have more modern Intel modules available. If not, maybe you can use another one of the recommended toolchains for VASP 6.5, or more modern variants of the compilers and libraries mentioned there.
Furthermore, if you are using an Intel compiler and Intel MPI, you should also use MKL, which comes with Intel-optimized libraries (BLAS, LAPACK, FFTW, SCALAPACK). I am not sure if the Intel module that you are loading contains MKL, but it should be provided on the cluster. I doubt that you have to load the GNU or FFTW module additionally.
If modern Intel toolchains are not available, you could download oneAPI base toolkit and oneAPI HPC toolkit yourself.

The same setup and makefile.include works for VASP 6.1.2. I'm able to install it without any error. But for vasp 6.5.1, 6.5.0, I'm unable to install.

Old makefile.includes will not work on newer VASP versions! Please always use a makefile.include from the arch/ folder of your VASP source directory as a customizable base for your installation, as mentioned in the installation guide on our wiki. A note with this information has also been recently added to the makefile.include page on the wiki.

In summary, please use a more modern toolchain, if possible, a tested one, and select the appropriate makefile.include from the arch/ folder in your VASP source directory.

If you still have problems, please don't hesitate to reach out again. If you succeed, please also confirm that here, so I can lock the topic.
Cheers, Michael