[DFTB-Plus-User] Error while compiling the parallel DFTB+ version.

[siddheshwar chopra]

make.arch file is:

# -*- makefile -*-
############################################################################
# gfortran/gcc 5.4 - 7.1
############################################################################

ifeq ($(strip $(WITH_MPI)),1)
############################################################################
# MPI settings
############################################################################

# Compilers
FXX = mpif90
CC = gcc

# Compiler options
FXXOPT = -O2 -funroll-all-loops -fopenmp
CCOPT = -O2 -funroll-all-loops -fall-intrinsics

# Linker
LN = $(FXX)
LNOPT = -fopenmp

# How to link specific libraries

# ScaLAPACK
SCALAPACKDIR = /usr/lib
LIB_SCALAPACK = -L$(SCALAPACKDIR) -lscalapack

# LAPACK/BLAS
LIB_LAPACK = -llapack -lblas

# Any other libraries to be linked
OTHERLIBS =

# M4 preprocessor settings
M4 = m4
M4OPT =

# Command to run the test binary
TESTRUNNER = env OMP_NUM_THREADS=$(TEST_OMP_THREADS) mpiexec -n
$(TEST_MPI_PROCS)

else
############################################################################
# NON-MPI settings
############################################################################

# Compilers
FXX = gfortran-5
CC = gcc

# Compiler options
FXXOPT = -O2 -funroll-all-loops -fopenmp
CCOPT = -O2 -funroll-all-loops -fall-intrinsics

# Linker
LN = $(FXX)
LNOPT = -fopenmp

# How to link specific libraries

# LAPACK/BLAS
# Make sure you use threaded LAPACK/BLAS (e.g. openBLAS) for full
performance!
LIB_LAPACK = -llapack -lblas

# Any other libraries to be linked
OTHERLIBS =

# Command to run a binary
TESTRUNNER = env OMP_NUM_THREADS=$(TEST_OMP_THREADS)

endif

############################################################################
# General settings
############################################################################

# Preprocessor
FYPP = $(ROOT)/external/fypp/bin/fypp
FYPPOPT =

# Library options in general
LIBOPT =

############################################################################
# Developer settings
############################################################################

# Override options for different DEBUG modes
ifeq ($(strip $(DEBUG)),1)
    OTHERLIBS =
    FXXOPT = -fopenmp -g -Wall -std=f2008 -pedantic
    CCOPT = -g -Wall -pedantic -fall-intrinsics
endif

ifeq ($(strip $(DEBUG)),2)
    OTHERLIBS =
    FXXOPT = -fopenmp -g -Wall -std=f2008 -pedantic -fbounds-check
    CCOPT = -g -Wall -pedantic -fall-intrinsics -fbounds-check
endif

Any help please.

Regards,

On Tue, Jun 19, 2018 at 5:02 PM, siddheshwar chopra <sidhusai at gmail.com>
wrote:

> Dear Balint,
> I am unable to compile the parallel MPI DFTB+ 18.1 version. The error is
> as follows:
>
> In function `__scalapackfx_module_MOD_scalafx_ppotrf_complex':
> scalapackfx.f90:(.text+0x14ffb): undefined reference to `pcpotrf_'
> /usr/dftbplus-18.1/_build/external/scalapackfx/
> libscalapackfx.a(scalapackfx.o): In function `__scalapackfx_module_MOD_
> scalafx_ppotrf_dreal':
> scalapackfx.f90:(.text+0x1688b): undefined reference to `pdpotrf_'
> collect2: error: ld returned 1 exit status
> /usr/dftbplus-18.1/prog/dftb+/make.build:28: recipe for target 'dftb+'
> failed
> make[1]: *** [dftb+] Error 1
> make[1]: Leaving directory '/usr/dftbplus-18.1/_build/prog/dftb+'
> makefile:47: recipe for target 'dftb+' failed
> make: *** [dftb+] Error 2
>
>
> And this is the "make.arch" file:
>
>
> --
> *Dr. Siddheshwar chopra,*
>
>
> *M.Sc., Ph.D (Physics)Assistant Professor (Physics),*
> *Amity University, Noida, India.*
>
>


-- 
*Dr. Siddheshwar chopra,*


*M.Sc., Ph.D (Physics)Assistant Professor (Physics),*
*Amity University, Noida, India.*
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