[CP2K-user] [CP2K:11474] Error when compiling CP2K 6.1 ver popt

Krack Matthias (PSI) matthia... at psi.ch
Sun Mar 24 13:13:00 UTC 2019

Hi Phuong Nguyen

The error is quite clear, you have to provide/install the libz on your system. The corresponding (Centos) package is most likely zlib.


Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von Phuong Nguyen
Gesendet: Sonntag, 24. März 2019 12:43
An: cp2k <cp... at googlegroups.com>
Betreff: [CP2K:11474] Error when compiling CP2K 6.1 ver popt


I tried to compile CP2K and had an error. Could you help me take a look at my problem?

I used CP2K 6.1 with BLAS-3.8.0, LAPACK-3.8.0, SCALAPACK-2.0.2, FFTW-3.3.8, LIBINT-1.1.4, LIBXC-4.3.4, LIBXSMM (master-1.10-931), openMPI-4.0.0.

This is the Linux-x86-64-gfortran.popt file:

CC          = gcc
CPP         =
FC          = mpif90
LD          = mpif90
AR          = ar -r
FFTW_INC   = /home/centos/Phuong/fftw/include
FFTW_LIB   = /home/centos/Phuong/fftw/lib
LIBINT_INC = /home/centos/Phuong/libint/include
LIBINT_LIB = /home/centos/Phuong/libint/lib
LIBXC_INC  = /home/centos/Phuong/libxc/include
LIBXC_LIB  = /home/centos/Phuong/libxc/lib
LIBXSMM_INC= /home/centos/Phuong/libxsmm/include
LIBXSMM_LIB= /home/centos/Phuong/libxsmm/lib
                       -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4\
                       -D__parallel -D__SCALAPACK
FCFLAGS     = $(DFLAGS) -O2 -ffast-math -ffree-form -ffree-line-length-none\
              -ftree-vectorize -funroll-loops -mtune=native\
LDFLAGS     = $(FCFLAGS) -static
LIBS        = $(SCALAPACK)\

export PATH=$PATH:/home/centos/Phuong/openmpi/bin
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/centos/Phuong/openmpi/lib
export IN_CP2K=/home/centos/Phuong
export LAPACK=/home/centos/Phuong/lapack-3.8.0/liblapack.a
export BLAS=/home/centos/Phuong/BLAS-3.8.0/libblas.a
export SCALAPACK=$IN_CP2K/scalapack-2.0.2/libscalapack.a

It raised this error
[cid:image001.png at 01D4E24B.606540A0]

I also attached the output of compiling process below.
Thanks for your time.


Phuong Nguyen

University of Tartu, Estonia
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