Dependency installation using install_cp2k_toolchain.sh

[Suman Chakrabarty]

Hello,

I am trying to install the dependencies of CP2K using the 
supplied tools/toolchain/install_cp2k_toolchain.sh script. Even though the 
script exits successfully, while compiling CP2K I realized that libxc has 
not compiled successfully.

For cp2k-2.6.1: libxcver=2.0.1
The build/libxc-2.0.1/make.log file contains these warnings/errors:
===========================================================
/bin/bash ../libtool  --tag=CC --tag=F77  --mode=compile gcc 
-DHAVE_CONFIG_H -I. -I..     -O2 -ftree-vectorize -g 
-fno-omit-frame-pointer -march=native -ffast-math -MT libxc_la-version.lo 
-MD -MP -MF .deps/libxc_la-version.Tpo -c -o libxc_la-version.lo `test -f 
'version.c' || echo './'`version.c
libtool: ignoring unknown tag F77

<---snip--->

libtool: compile:  gfortran -O2 -ftree-vectorize -g -fno-omit-frame-pointer 
-march=native -ffast-math -c libxc.f90 -o libxc_la-libxc.o
/usr/include/stdc-predef.h:1.1:
    Included at ./libxc_master.F90:1:

/* Copyright (C) 1991-2014 Free Software Foundation, Inc.
 1
Error: Invalid character in name at (1)
/usr/include/stdc-predef.h:2.3:
    Included at ./libxc_master.F90:1:
=================================================================

For the latest svn version: libxc_ver=2.2.2
libxc compilation completes successfully.

But CP2K compilation gives following error:

mpif90 -L/home/suman/sources/CP2K/cp2k/cp2k/tools/toolchain/install/lib 
-march=native -fno-omit-frame-pointer -g  -O3 -ffast-math   
-I/home/suman/sources/CP2K/cp2k/cp2k/tools/toolchain/install/include 
-std=f2003 -fimplicit-none -ffree-form  -D__parallel -D__MPI_VERSION=3 
-D__SCALAPACK -D__LIBXC2 -D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5 
-D__FFTW3 
-I/home/suman/sources/CP2K/cp2k/cp2k/tools/toolchain/install/include/elpa-2015.05.001/modules 
-D__ELPA2 -D__LIBPEXSI -D__QUIP  -D__COMPILE_ARCH="\"local\"" 
-D__COMPILE_DATE="\"Wed Sep  2 16:03:15 IST 2015\"" 
-D__COMPILE_HOST="\"mercury\"" -D__COMPILE_REVISION="\"svn:15799\"" 
-D__DATA_DIR="\"/home/suman/sources/CP2K/cp2k/cp2k/data\"" 
-L/home/suman/sources/CP2K/cp2k/cp2k/lib/local/popt -o 
/home/suman/sources/CP2K/cp2k/cp2k/exe/local/dbcsr_performance_driver.popt 
dbcsr_performance_driver.o  -ldbcsr -ldbcsrarnoldi -ldbcsrvec -ldbcsrmm 
-ldbcsrops -ldbcsrbblock -ldbcsrbdist -ldbcsrbase -ldbcsrdata -ldbcsrerr 
-lcp2kmpiwrap -lcp2kbase -lmicsmm -lclsmm -lcp2kacc -lcp2kaccmic 
-lcp2kaccopencl -lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils 
-lFoX_fsys -lpexsi_linux_v0.8.0 -lsuperlu_dist_3.3 -lptscotchparmetis 
-lptscotch -lptscotcherr -lscotchmetis -lscotch -lscotcherr -lelpa -lfftw3 
 -lderiv -lint -lxcf90 -lxc -lscalapack -lopenblas_serial  -lstdc++  
/home/suman/sources/CP2K/cp2k/cp2k/lib/local/popt/libdbcsrmm.a(dbcsr_mm_hostdrv.o): 
In function `smm_process_mm_stack_d':
/home/suman/sources/CP2K/cp2k/cp2k/src/dbcsr/mm/dbcsr_mm_hostdrv_d.f90:135: 
undefined reference to `smm_dnn_'

Can anybody please suggest how to troubleshoot this? I am trying to compile 
only popt and psmp versions.

Thanks,
Suman.


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