[CP2K-user] Compiling CP2K6.1 with the minimal packages

JULITA INCA CHIROQUE julit... at uni.edu.pe
Tue May 28 11:26:12 UTC 2019
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OK dear Alfio.

The option that worked was this: 

./install_cp2k_toolchain.sh -j 4 --with-libxsmm=install --with-openblas=no 
--with-fftw=system --with-reflapack=no --enable-cuda=no --enable-omp 
--with-libxsmm=no

I was able to make it with 
make -j 4 ARCH=local VERSION="popt"

The output seems to me also successful

jinca at eslogin004:/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tests/QS/benchmark> 
aprun -n 16 ../../../exe/local/cp2k.popt ./H2O-64.inp 

Password: 

 DBCSR| Multiplication driver                                               
BLAS

 DBCSR| Multrec recursion limit                                            
  512

 DBCSR| Multiplication stack size                                           
1000

 DBCSR| Maximum elements for images                                    
UNLIMITED

 DBCSR| Multiplicative factor virtual images                               
    1

 DBCSR| Multiplication size stacks                                         
    3

 DBCSR| Number of 3D layers                                               
SINGLE

 DBCSR| Use MPI memory allocation                                          
    T

 DBCSR| Use RMA algorithm                                                  
    F

 DBCSR| Use Communication thread                                           
    T

 DBCSR| Communication thread load                                           
  87



  **** **** ******  **  PROGRAM STARTED AT               2019-05-28 
11:44:11.228

 ***** ** ***  *** **   PROGRAM STARTED ON                              
nid03357

 **    ****   ******    PROGRAM STARTED BY                                 
jinca

 ***** **    ** ** **   PROGRAM PROCESS ID                                  
5726

  **** **  *******  **  PROGRAM STARTED IN 
/fs4/d167/d167/jinca/Dissertation/Dow

                                           nloads/cp2k/tests/QS/benchmark


 CP2K| version string:                                          CP2K 
version 6.1

 CP2K| source code revision number:                                    
svn:18464

 CP2K| cp2kflags: libint fftw3 libxc parallel mpi3 scalapack 
libderiv_max_am1=5 

 CP2K|            libint_max_am=6

 CP2K| is freely available from                            
https://www.cp2k.org/

 CP2K| Program compiled at                          Tue May 28 11:28:27 BST 
2019

 CP2K| Program compiled on                                            
eslogin004

 CP2K| Program compiled for                                                
local

 CP2K| Data directory path    
/work/d167/d167/jinca/Dissertation/Downloads/cp2k/

 CP2K| Input file name                                              
./H2O-64.inp


 GLOBAL| Force Environment number                                          
    1

 GLOBAL| Basis set file name                                      
GTH_BASIS_SETS

 GLOBAL| Potential file name                                           
POTENTIAL

 GLOBAL| MM Potential file name                                     
MM_POTENTIAL

 GLOBAL| Coordinate file name                                      
__STD_INPUT__

 GLOBAL| Method name                                                        
CP2K

 GLOBAL| Project name                                                     
H2O-64

 GLOBAL| Preferred FFT library                                             
FFTW3

 GLOBAL| Preferred diagonalization lib.                                     
  SL

 GLOBAL| Run type                                                           
  MD

 GLOBAL| All-to-all communication in single precision                      
    F

 GLOBAL| FFTs using library dependent lengths                              
    F

 GLOBAL| Global print level                                                
  LOW

 GLOBAL| Total number of message passing processes                          
  16

 GLOBAL| Number of threads for this process                                
    1

 GLOBAL| This output is from process                                       
    0

 GLOBAL| CPU model name :  Intel(R) Xeon(R) CPU E5-2697 v2 @ 2.70GHz

* For my PATH I refered for what is it shown in my basrc file. I am using 
first popt to use the MPI processes, I hope I also can make it the hybrid 
version with psmp :)

My local.popt file is attached in this email. I think so far I have a 
problem with the share files because I noticed an message at the end of the 
make command.

ation/Downloads/cp2k/tools/toolchain/install/libxc-4.0.3/include' 
-ffree-form -std=f2003 -fimplicit-none   -D__SCALAPACK -D__parallel 
-D__MPI_VERSION=3 -D__FFTW3  -D__LIBINT -D__LIBINT_MAX_AM=6 
-D__LIBDERIV_MAX_AM1=5 -D__LIBXC   -D__COMPILE_ARCH="\"local\"" 
-D__COMPILE_DATE="\"Tue May 28 11:28:27 BST 2019\"" 
-D__COMPILE_HOST="\"eslogin004\"" -D__COMPILE_REVISION="\"svn:18464\"" 
-D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" 
-Wl,--enable-new-dtags   -L'/opt/cray/fftw/3.3.6.3/sandybridge/lib' 
-Wl,-rpath='/opt/cray/fftw/3.3.6.3/sandybridge/lib' 
-L'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/toolchain/install/libint-1.1.6/lib' 
-Wl,-rpath='/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/toolchain/install/libint-1.1.6/lib' 
-L'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/toolchain/install/libxc-4.0.3/lib' 
-Wl,-rpath='/work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/toolchain/install/libxc-4.0.3/lib'  
-L/work/d167/d167/jinca/Dissertation/Downloads/cp2k/lib/local/popt -o 
/work/d167/d167/jinca/Dissertation/Downloads/cp2k/exe/local/libcp2k_unittest.popt 
libcp2k_unittest.o  -lcp2kstart -lcp2kmc -lcp2kswarm -lcp2kmotion 
-lcp2kthermostat -lcp2kemd -lcp2ktmc -lcp2kmain -lcp2kgrid -ldbcsrarnoldi 
-ldbcsrx -lcp2kshg_int -lcp2keri_mme -lcp2kminimax -lcp2khfxbase 
-lcp2ksubsys -lcp2kxc -lcp2kao -lcp2kinput -lcp2kpw -lcp2kfft 
-lcp2kdbcsr_tensor -ldbcsr -ldbcsrmm -ldbcsrops -ldbcsrbblock -ldbcsrbdist 
-ldbcsrbase -ldbcsrdata -lmicsmm -lclsmm -lcp2kacc -lcp2kaccmic 
-lcp2kaccopencl -lcp2kfm -lcp2kcommon -lcp2kmpiwrap -lcp2kbase -lxcf03 -lxc 
-lderiv -lint -lfftw3    -lz -ldl -lstdc++

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/lib/local/popt/libcp2kmain.a(sockets.o): 
In function `open_socket':

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/sockets.c:82: 
warning: Using 'getaddrinfo' in statically linked applications requires at 
runtime the shared libraries from the glibc version used for linking

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/lib/local/popt/libcp2kmain.a(sockets.o): 
In function `open_socket':

/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/sockets.c:82: 
warning: Using 'getaddrinfo' in statically linked applications requires at 
runtime the shared libraries from the glibc version used for linking

jinca at eslogin004:/work/d167/d167/jinca/Dissertation/Downloads/cp2k/makefiles> 
cd ../tests/QS/benchmark

* Now I am going to try to do with the option you told me about swapping 
gcc to gcc/7.3.0.

Thank you so much!

Julita Inca

El martes, 28 de mayo de 2019, 11:43:11 (UTC+1), Alfio Lazzaro escribió:
>
>
>
> Il giorno martedì 28 maggio 2019 12:07:06 UTC+2, JULITA INCA CHIROQUE ha 
> scritto:
>
> Thank you so much dear Alfio for your suggestion.
>
> I have done so far this steps in my cray supercomputer:
> - module swap PrgEnv-cray PrgEnv-gnu
> - module load cray-fftw
> - module load cray-libsci
>
> Questions:
> 1) Is it possible to run with just the gcc/7.3.0 and not with 
> PrgEnv-gnu?. From [01] it is indicated that PgrEnv-gnu is needed to build 
> MPICH. I wanted to run cp2k6.1 with gcc7.3.
>
>
> The PrgEnv-* is a convenient way to load corresponding modules for that 
> env. However, you can always swap to a different version of the compiler. 
> For instance, I do:
>
> module swap gcc gcc/7.3.0
>
> You don't need to build MPICH, there is a cray-mpich module for you (which 
> is optimized for Cray systems).
>
>  
>
> 2) When I clone cp2k6.1 and then I run the install_cp2k_toolchain.sh 
> --install-all, the problems start with the packages binutils-2.30, 
> openblas0.2.20 with the same error message: "Non-zero exit code detected."
>    The other modules can be a problem? When I log in into the cluster, 
> there are around 27 modules already loaded like eswrap, cce, pmi, dmapp, 
> xpmem, atp, bolt, cray-mpich, udreg, ugni, alps, rca, gni-headers, etc.
>
>
>
> Again, I don't think you have to use the toolchain on a Cray...
> So, you can directly to the step of compiling CP2K (assuming that you have 
> the right modules):
>
> make -j <N> ARCH=CRAY-XC30-gfortran VERSION=psmp
>
> Let's if it works (please confirm), then we can move to some more specific 
> installations of the packages.
>
>  
>
> 3) I decided to put: install_cp2k_toolchain.sh -j 4 --with-libxsmm=install 
> --with-openblas=system --with-fftw=system --with-reflapack=no 
> --enable-cuda=no --enable-omp=no
>     Can I set my path before building CP2K? By default PATH change what I 
> am planning to do in my own environment. 
>
>
> This is already the next step after 2). Sorry, PATH to what? Could you 
> elaborate a bit more?
> Does this command work? Please attach the output... I can assume that it 
> will build some other packages (i.e. cmake) that probably you don't need... 
> But first let's try option 2)...
>
>  
>
> Best regards,
> Julita Inca 
>
> [01] https://wiki.mpich.org/mpich/index.php/Cray
>
>
> El martes, 28 de mayo de 2019, 10:02:15 (UTC+1), Alfio Lazzaro escribió:
>
> Dear Julita,
> On a Cray system, you don't need to install GCC, FFTW, MPICH and 
> SCALAPACK, they are already provided by Cray.
> So, my first proposal is that you compile CP2K and use the internal arch 
> file
>
> https://github.com/cp2k/cp2k/blob/master/arch/CRAY-XC30-gfortran.psmp
>
> Make sure you load the right modules, i.e.
>
> module swap PrgEnv-cray PrgEnv-gnu
> module load fftw
>
> (SCALAPACK comes with cray-libsci)
>
> If it works, then the next step will be to install specific libraries, 
> such as LIBINT, LIBXC, LIBXSMM... It depends which are relevant to you. 
> Likely you have to install one by one by hand and link to CP2K...
>
> Alfio
>
>
>
> Il giorno sabato 25 maggio 2019 21:18:56 UTC+2, JULITA INCA CHIROQUE ha 
> scritto:
>
> Hello,
>
> I was able to install cp2k6.1 with these options:
>
> ./install_cp2k_toolchain.sh -j 72 --enable-cuda=no --with-scalapack 
> --with-libxsmm=no --with-reflapack=no --with-libint=no --with-libxc=no 
> --with-openblas=no
>
> Then, I executed the commands:
>
> cp /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/toolchain/install/arch/*  arch/
>
> source /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/toolchain/install/setup
>
> cd makefiles/
>
> However, the installation look into another $HOME path, even though I set in source my cp2k path installation:
>
>
> jinca at eslogin005:/home2/y07/y07/cse/xalt/0.6.0/bin> source 
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/toolchain/install/setup
>
> jinca at eslogin005:/home2/y07/y07/cse/xalt/0.6.0/bin> cd 
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/makefiles/
>
> jinca at eslogin005:/work/d167/d167/jinca/Dissertation/Downloads/cp2k/makefiles> 
> make -j 72 ARCH=local VERSION="popt"
>
> Discovering programs ...
>
> Removing stale archives for popt ... 
>
> Resolving dependencies for popt ... 
>
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp 
> -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/acc/acc_stream.F 
> acc_stream.F90
>
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp 
> -n 
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/dbcsr/dist/dbcsr_min_heap.F 
> dbcsr_min_heap.F90
>
> Updating archive 
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/lib/local/popt/libcp2kmpiwrap.a
>
> ar: creating 
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/lib/local/popt/libcp2kmpiwrap.a
>
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp 
> -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/erf_fn.F 
> erf_fn.F90
>
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp 
> -n 
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/spherical_harmonics.F 
> spherical_harmonics.F90
>
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp 
> -n 
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/cp_iter_types.F 
> cp_iter_types.F90
>
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp 
> -n 
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/list_callstackentry.F 
> list_callstackentry.F90
>
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp 
> -n 
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/list_routinestat.F 
> list_routinestat.F90
>
> ftn -c -march=native -fno-omit-frame-pointer -g  -O3 -funroll-loops 
> -ffast-math     -ffree-form -std=f2003 -fimplicit-none  -Werror=aliasing 
> -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow 
> -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs 
> -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow 
> -Werror=unused-but-set-variable -Werror=unused-variable 
> -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip 
> -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only  
> -D__parallel -D__MPI_VERSION=3 -D__FFTW3  -D__SCALAPACK   
> -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 
> 2019\"" -D__COMPILE_HOST="\"eslogin005\"" 
> -D__COMPILE_REVISION="\"svn:18464\"" 
> -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" 
> -D__SHORT_FILE__="\"dbcsr/dist/dbcsr_min_heap.F\"" 
> -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/dbcsr/dist/' 
> dbcsr_min_heap.F90 
>
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp 
> -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/dict.F 
> dict.F90
>
> ftn -c -march=native -fno-omit-frame-pointer -g  -O3 -funroll-loops 
> -ffast-math     -ffree-form -std=f2003 -fimplicit-none  -Werror=aliasing 
> -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow 
> -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs 
> -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow 
> -Werror=unused-but-set-variable -Werror=unused-variable 
> -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip 
> -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only  
> -D__parallel -D__MPI_VERSION=3 -D__FFTW3  -D__SCALAPACK   
> -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 
> 2019\"" -D__COMPILE_HOST="\"eslogin005\"" 
> -D__COMPILE_REVISION="\"svn:18464\"" 
> -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" 
> -D__SHORT_FILE__="\"acc/acc_stream.F\"" 
> -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/acc/' 
> acc_stream.F90 
>
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp 
> -n 
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/cuda_profiling.F 
> cuda_profiling.F90
>
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp 
> -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/lebedev.F 
> lebedev.F90
>
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp 
> -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/mathlib.F 
> mathlib.F90
>
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp 
> -n 
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/structure_factor_types.F 
> structure_factor_types.F90
>
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp 
> -n 
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/cp_para_env.F 
> cp_para_env.F90
>
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp 
> -n 
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/string_table.F 
> string_table.F90
>
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp 
> -n 
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/parallel_rng_types.F 
> parallel_rng_types.F90
>
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp 
> -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/gamma.F 
> gamma.F90
>
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp 
> -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/powell.F 
> powell.F90
>
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp 
> -n 
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/xml_parser.F 
> xml_parser.F90
>
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp 
> -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/splines.F 
> splines.F90
>
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp 
> -n 
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/eigenvalueproblems.F 
> eigenvalueproblems.F90
>
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp 
> -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/whittaker.F 
> whittaker.F90
>
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp 
> -n 
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/linear_systems.F 
> linear_systems.F90
>
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp 
> -n 
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/periodic_table.F 
> periodic_table.F90
>
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp 
> -n 
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/metadyn_tools/graph_utils.F 
> graph_utils.F90
>
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp 
> -n 
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/input/cp_parser_inpp_types.F 
> cp_parser_inpp_types.F90
>
> ftn -c -march=native -fno-omit-frame-pointer -g  -O3 -funroll-loops 
> -ffast-math     -ffree-form -std=f2003 -fimplicit-none  -Werror=aliasing 
> -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow 
> -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs 
> -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow 
> -Werror=unused-but-set-variable -Werror=unused-variable 
> -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip 
> -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only  
> -D__parallel -D__MPI_VERSION=3 -D__FFTW3  -D__SCALAPACK   
> -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 
> 2019\"" -D__COMPILE_HOST="\"eslogin005\"" 
> -D__COMPILE_REVISION="\"svn:18464\"" 
> -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" 
> -D__SHORT_FILE__="\"common/erf_fn.F\"" 
> -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' 
> erf_fn.F90 
>
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp 
> -n 
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/input/cp_parser_status_types.F 
> cp_parser_status_types.F90
>
> ftn -c -march=native -fno-omit-frame-pointer -g  -O3 -funroll-loops 
> -ffast-math     -ffree-form -std=f2003 -fimplicit-none  -Werror=aliasing 
> -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow 
> -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs 
> -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow 
> -Werror=unused-but-set-variable -Werror=unused-variable 
> -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip 
> -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only  
> -D__parallel -D__MPI_VERSION=3 -D__FFTW3  -D__SCALAPACK   
> -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 
> 2019\"" -D__COMPILE_HOST="\"eslogin005\"" 
> -D__COMPILE_REVISION="\"svn:18464\"" 
> -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" 
> -D__SHORT_FILE__="\"common/cp_iter_types.F\"" 
> -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' 
> cp_iter_types.F90 
>
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp 
> -n 
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/mixed_energy_types.F 
> mixed_energy_types.F90
>
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp 
> -n 
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/subsys/shell_potential_types.F 
> shell_potential_types.F90
>
> ftn -c -march=native -fno-omit-frame-pointer -g  -O3 -funroll-loops 
> -ffast-math     -ffree-form -std=f2003 -fimplicit-none  -Werror=aliasing 
> -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow 
> -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs 
> -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow 
> -Werror=unused-but-set-variable -Werror=unused-variable 
> -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip 
> -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only  
> -D__parallel -D__MPI_VERSION=3 -D__FFTW3  -D__SCALAPACK   
> -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 
> 2019\"" -D__COMPILE_HOST="\"eslogin005\"" 
> -D__COMPILE_REVISION="\"svn:18464\"" 
> -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" 
> -D__SHORT_FILE__="\"common/cuda_profiling.F\"" 
> -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' 
> cuda_profiling.F90 
>
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp 
> -n 
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/subsys/damping_dipole_types.F 
> damping_dipole_types.F90
>
> ftn -c -march=native -fno-omit-frame-pointer -g  -O3 -funroll-loops 
> -ffast-math     -ffree-form -std=f2003 -fimplicit-none  -Werror=aliasing 
> -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow 
> -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs 
> -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow 
> -Werror=unused-but-set-variable -Werror=unused-variable 
> -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip 
> -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only  
> -D__parallel -D__MPI_VERSION=3 -D__FFTW3  -D__SCALAPACK   
> -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 
> 2019\"" -D__COMPILE_HOST="\"eslogin005\"" 
> -D__COMPILE_REVISION="\"svn:18464\"" 
> -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" 
> -D__SHORT_FILE__="\"common/spherical_harmonics.F\"" 
> -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' 
> spherical_harmonics.F90 
>
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp 
> -n 
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/subsys/atprop_types.F 
> atprop_types.F90
>
> ftn -c -march=native -fno-omit-frame-pointer -g  -O3 -funroll-loops 
> -ffast-math     -ffree-form -std=f2003 -fimplicit-none  -Werror=aliasing 
> -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow 
> -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs 
> -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow 
> -Werror=unused-but-set-variable -Werror=unused-variable 
> -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip 
> -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only  
> -D__parallel -D__MPI_VERSION=3 -D__FFTW3  -D__SCALAPACK   
> -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 
> 2019\"" -D__COMPILE_HOST="\"eslogin005\"" 
> -D__COMPILE_REVISION="\"svn:18464\"" 
> -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" 
> -D__SHORT_FILE__="\"common/mathlib.F\"" 
> -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' 
> mathlib.F90 
>
> ftn -c -march=native -fno-omit-frame-pointer -g  -O3 -funroll-loops 
> -ffast-math     -ffree-form -std=f2003 -fimplicit-none  -Werror=aliasing 
> -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow 
> -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs 
> -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow 
> -Werror=unused-but-set-variable -Werror=unused-variable 
> -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip 
> -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only  
> -D__parallel -D__MPI_VERSION=3 -D__FFTW3  -D__SCALAPACK   
> -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 
> 2019\"" -D__COMPILE_HOST="\"eslogin005\"" 
> -D__COMPILE_REVISION="\"svn:18464\"" 
> -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" 
> -D__SHORT_FILE__="\"common/string_table.F\"" 
> -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' 
> string_table.F90 
>
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp 
> -n 
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/subsys/force_field_kind_types.F 
> force_field_kind_types.F90
>
> ftn -c -march=native -fno-omit-frame-pointer -g  -O3 -funroll-loops 
> -ffast-math     -ffree-form -std=f2003 -fimplicit-none  -Werror=aliasing 
> -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow 
> -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs 
> -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow 
> -Werror=unused-but-set-variable -Werror=unused-variable 
> -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip 
> -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only  
> -D__parallel -D__MPI_VERSION=3 -D__FFTW3  -D__SCALAPACK   
> -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 
> 2019\"" -D__COMPILE_HOST="\"eslogin005\"" 
> -D__COMPILE_REVISION="\"svn:18464\"" 
> -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" 
> -D__SHORT_FILE__="\"common/structure_factor_types.F\"" 
> -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' 
> structure_factor_types.F90 
>
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp 
> -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/pw/pw_grid_types.F 
> pw_grid_types.F90
>
> ftn -c -march=native -fno-omit-frame-pointer -g  -O3 -funroll-loops 
> -ffast-math     -ffree-form -std=f2003 -fimplicit-none  -Werror=aliasing 
> -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow 
> -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs 
> -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow 
> -Werror=unused-but-set-variable -Werror=unused-variable 
> -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip 
> -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only  
> -D__parallel -D__MPI_VERSION=3 -D__FFTW3  -D__SCALAPACK   
> -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 
> 2019\"" -D__COMPILE_HOST="\"eslogin005\"" 
> -D__COMPILE_REVISION="\"svn:18464\"" 
> -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" 
> -D__SHORT_FILE__="\"common/list_callstackentry.F\"" 
> -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' 
> list_callstackentry.F90 
>
> ftn -c -march=native -fno-omit-frame-pointer -g  -O3 -funroll-loops 
> -ffast-math     -ffree-form -std=f2003 -fimplicit-none  -Werror=aliasing 
> -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow 
> -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs 
> -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow 
> -Werror=unused-but-set-variable -Werror=unused-variable 
> -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip 
> -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only  
> -D__parallel -D__MPI_VERSION=3 -D__FFTW3  -D__SCALAPACK   
> -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 
> 2019\"" -D__COMPILE_HOST="\"eslogin005\"" 
> -D__COMPILE_REVISION="\"svn:18464\"" 
> -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" 
> -D__SHORT_FILE__="\"common/lebedev.F\"" 
> -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' 
> lebedev.F90 
>
> ftn -c -march=native -fno-omit-frame-pointer -g  -O3 -funroll-loops 
> -ffast-math     -ffree-form -std=f2003 -fimplicit-none  -Werror=aliasing 
> -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow 
> -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs 
> -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow 
> -Werror=unused-but-set-variable -Werror=unused-variable 
> -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip 
> -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only  
> -D__parallel -D__MPI_VERSION=3 -D__FFTW3  -D__SCALAPACK   
> -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 
> 2019\"" -D__COMPILE_HOST="\"eslogin005\"" 
> -D__COMPILE_REVISION="\"svn:18464\"" 
> -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" 
> -D__SHORT_FILE__="\"common/cp_para_env.F\"" 
> -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' 
> cp_para_env.F90 
>
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp 
> -n 
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/pw/fft/mltfftsg_tools.F 
> mltfftsg_tools.F90
>
> ftn -c -march=native -fno-omit-frame-pointer -g  -O3 -funroll-loops 
> -ffast-math     -ffree-form -std=f2003 -fimplicit-none  -Werror=aliasing 
> -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow 
> -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs 
> -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow 
> -Werror=unused-but-set-variable -Werror=unused-variable 
> -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip 
> -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only  
> -D__parallel -D__MPI_VERSION=3 -D__FFTW3  -D__SCALAPACK   
> -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 
> 2019\"" -D__COMPILE_HOST="\"eslogin005\"" 
> -D__COMPILE_REVISION="\"svn:18464\"" 
> -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" 
> -D__SHORT_FILE__="\"common/parallel_rng_types.F\"" 
> -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' 
> parallel_rng_types.F90 
>
> ftn -c -march=native -fno-omit-frame-pointer -g  -O3 -funroll-loops 
> -ffast-math     -ffree-form -std=f2003 -fimplicit-none  -Werror=aliasing 
> -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow 
> -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs 
> -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow 
> -Werror=unused-but-set-variable -Werror=unused-variable 
> -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip 
> -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only  
> -D__parallel -D__MPI_VERSION=3 -D__FFTW3  -D__SCALAPACK   
> -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 
> 2019\"" -D__COMPILE_HOST="\"eslogin005\"" 
> -D__COMPILE_REVISION="\"svn:18464\"" 
> -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" 
> -D__SHORT_FILE__="\"common/gamma.F\"" 
> -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' gamma.F90 
>
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp 
> -n /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/pw/fft/fftw3_lib.F 
> fftw3_lib.F90
>
> ftn -c -march=native -fno-omit-frame-pointer -g  -O3 -funroll-loops 
> -ffast-math     -ffree-form -std=f2003 -fimplicit-none  -Werror=aliasing 
> -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow 
> -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs 
> -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow 
> -Werror=unused-but-set-variable -Werror=unused-variable 
> -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip 
> -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only  
> -D__parallel -D__MPI_VERSION=3 -D__FFTW3  -D__SCALAPACK   
> -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 
> 2019\"" -D__COMPILE_HOST="\"eslogin005\"" 
> -D__COMPILE_REVISION="\"svn:18464\"" 
> -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" 
> -D__SHORT_FILE__="\"common/dict.F\"" 
> -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' dict.F90 
>
> ftn -c -march=native -fno-omit-frame-pointer -g  -O3 -funroll-loops 
> -ffast-math     -ffree-form -std=f2003 -fimplicit-none  -Werror=aliasing 
> -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow 
> -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs 
> -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow 
> -Werror=unused-but-set-variable -Werror=unused-variable 
> -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip 
> -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only  
> -D__parallel -D__MPI_VERSION=3 -D__FFTW3  -D__SCALAPACK   
> -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 
> 2019\"" -D__COMPILE_HOST="\"eslogin005\"" 
> -D__COMPILE_REVISION="\"svn:18464\"" 
> -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" 
> -D__SHORT_FILE__="\"common/powell.F\"" 
> -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' 
> powell.F90 
>
> ftn -c -march=native -fno-omit-frame-pointer -g  -O3 -funroll-loops 
> -ffast-math     -ffree-form -std=f2003 -fimplicit-none  -Werror=aliasing 
> -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow 
> -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs 
> -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow 
> -Werror=unused-but-set-variable -Werror=unused-variable 
> -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip 
> -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only  
> -D__parallel -D__MPI_VERSION=3 -D__FFTW3  -D__SCALAPACK   
> -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 
> 2019\"" -D__COMPILE_HOST="\"eslogin005\"" 
> -D__COMPILE_REVISION="\"svn:18464\"" 
> -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" 
> -D__SHORT_FILE__="\"common/xml_parser.F\"" 
> -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' 
> xml_parser.F90 
>
> ftn -c -march=native -fno-omit-frame-pointer -g  -O3 -funroll-loops 
> -ffast-math     -ffree-form -std=f2003 -fimplicit-none  -Werror=aliasing 
> -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow 
> -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs 
> -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow 
> -Werror=unused-but-set-variable -Werror=unused-variable 
> -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip 
> -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only  
> -D__parallel -D__MPI_VERSION=3 -D__FFTW3  -D__SCALAPACK   
> -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 
> 2019\"" -D__COMPILE_HOST="\"eslogin005\"" 
> -D__COMPILE_REVISION="\"svn:18464\"" 
> -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" 
> -D__SHORT_FILE__="\"common/splines.F\"" 
> -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' 
> splines.F90 
>
> ftn -c -march=native -fno-omit-frame-pointer -g  -O3 -funroll-loops 
> -ffast-math     -ffree-form -std=f2003 -fimplicit-none  -Werror=aliasing 
> -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow 
> -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs 
> -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow 
> -Werror=unused-but-set-variable -Werror=unused-variable 
> -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip 
> -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only  
> -D__parallel -D__MPI_VERSION=3 -D__FFTW3  -D__SCALAPACK   
> -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 
> 2019\"" -D__COMPILE_HOST="\"eslogin005\"" 
> -D__COMPILE_REVISION="\"svn:18464\"" 
> -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" 
> -D__SHORT_FILE__="\"common/eigenvalueproblems.F\"" 
> -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' 
> eigenvalueproblems.F90 
>
> ftn -c -march=native -fno-omit-frame-pointer -g  -O3 -funroll-loops 
> -ffast-math     -ffree-form -std=f2003 -fimplicit-none  -Werror=aliasing 
> -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow 
> -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs 
> -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow 
> -Werror=unused-but-set-variable -Werror=unused-variable 
> -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip 
> -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only  
> -D__parallel -D__MPI_VERSION=3 -D__FFTW3  -D__SCALAPACK   
> -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 
> 2019\"" -D__COMPILE_HOST="\"eslogin005\"" 
> -D__COMPILE_REVISION="\"svn:18464\"" 
> -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" 
> -D__SHORT_FILE__="\"common/whittaker.F\"" 
> -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' 
> whittaker.F90 
>
> ftn -c -march=native -fno-omit-frame-pointer -g  -O3 -funroll-loops 
> -ffast-math     -ffree-form -std=f2003 -fimplicit-none  -Werror=aliasing 
> -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow 
> -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs 
> -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow 
> -Werror=unused-but-set-variable -Werror=unused-variable 
> -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip 
> -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only  
> -D__parallel -D__MPI_VERSION=3 -D__FFTW3  -D__SCALAPACK   
> -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 
> 2019\"" -D__COMPILE_HOST="\"eslogin005\"" 
> -D__COMPILE_REVISION="\"svn:18464\"" 
> -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" 
> -D__SHORT_FILE__="\"metadyn_tools/graph_utils.F\"" 
> -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/metadyn_tools/' 
> graph_utils.F90 
>
> ftn -c -march=native -fno-omit-frame-pointer -g  -O3 -funroll-loops 
> -ffast-math     -ffree-form -std=f2003 -fimplicit-none  -Werror=aliasing 
> -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow 
> -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs 
> -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow 
> -Werror=unused-but-set-variable -Werror=unused-variable 
> -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip 
> -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only  
> -D__parallel -D__MPI_VERSION=3 -D__FFTW3  -D__SCALAPACK   
> -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 
> 2019\"" -D__COMPILE_HOST="\"eslogin005\"" 
> -D__COMPILE_REVISION="\"svn:18464\"" 
> -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" 
> -D__SHORT_FILE__="\"common/linear_systems.F\"" 
> -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' 
> linear_systems.F90 
>
> ftn -c -march=native -fno-omit-frame-pointer -g  -O3 -funroll-loops 
> -ffast-math     -ffree-form -std=f2003 -fimplicit-none  -Werror=aliasing 
> -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow 
> -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs 
> -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow 
> -Werror=unused-but-set-variable -Werror=unused-variable 
> -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip 
> -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only  
> -D__parallel -D__MPI_VERSION=3 -D__FFTW3  -D__SCALAPACK   
> -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 
> 2019\"" -D__COMPILE_HOST="\"eslogin005\"" 
> -D__COMPILE_REVISION="\"svn:18464\"" 
> -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" 
> -D__SHORT_FILE__="\"common/periodic_table.F\"" 
> -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/common/' 
> periodic_table.F90 
>
> ftn -c -march=native -fno-omit-frame-pointer -g  -O3 -funroll-loops 
> -ffast-math     -ffree-form -std=f2003 -fimplicit-none  -Werror=aliasing 
> -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow 
> -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs 
> -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow 
> -Werror=unused-but-set-variable -Werror=unused-variable 
> -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip 
> -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only  
> -D__parallel -D__MPI_VERSION=3 -D__FFTW3  -D__SCALAPACK   
> -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 
> 2019\"" -D__COMPILE_HOST="\"eslogin005\"" 
> -D__COMPILE_REVISION="\"svn:18464\"" 
> -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" 
> -D__SHORT_FILE__="\"input/cp_parser_inpp_types.F\"" 
> -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/input/' 
> cp_parser_inpp_types.F90 
>
> ftn -c -march=native -fno-omit-frame-pointer -g  -O3 -funroll-loops 
> -ffast-math     -ffree-form -std=f2003 -fimplicit-none  -Werror=aliasing 
> -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow 
> -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs 
> -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow 
> -Werror=unused-but-set-variable -Werror=unused-variable 
> -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip 
> -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only  
> -D__parallel -D__MPI_VERSION=3 -D__FFTW3  -D__SCALAPACK   
> -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 
> 2019\"" -D__COMPILE_HOST="\"eslogin005\"" 
> -D__COMPILE_REVISION="\"svn:18464\"" 
> -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" 
> -D__SHORT_FILE__="\"subsys/shell_potential_types.F\"" 
> -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/subsys/' 
> shell_potential_types.F90 
>
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/tools/build_utils/fypp 
> -n 
> /work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/fm/cp_blacs_calls.F 
> cp_blacs_calls.F90
>
> /home/y07/y07/cse/xalt/0.6.0/bin/ld: fork: Resource temporarily unavailable
>
> Warning:
>
> Unable to determine ld version.
>
> Default linker script will be used.
>
>
> /home/y07/y07/cse/xalt/0.6.0/bin/ld: fork: Resource temporarily unavailable
>
> /home/y07/y07/cse/xalt/0.6.0/bin/ld: fork: Resource temporarily unavailable
>
> Error: Problem invoking pkg-config.
>
> Warning:
>
> Unable to determine ld version.
>
> Warning:
>
> Unable to determine ld version.
>
> Default linker script will be used.
>
>
> Default linker script will be used.
>
>
> /home/y07/y07/cse/xalt/0.6.0/bin/ld: fork: Resource temporarily unavailable
>
> Warning:
>
> Unable to determine ld version.
>
> Default linker script will be used.
>
>
> /home/y07/y07/cse/xalt/0.6.0/bin/ld: fork: Resource temporarily unavailable
>
> Error: Problem invoking pkg-config.
>
> /home/y07/y07/cse/xalt/0.6.0/bin/ld: fork: Resource temporarily unavailable
>
> Warning:
>
> Unable to determine ld version.
>
> Default linker script will be used.
>
>
> Warning:
>
> Unable to determine ld version.
>
> /home/y07/y07/cse/xalt/0.6.0/bin/ld: fork: Resource temporarily unavailable
>
> Default linker script will be used.
>
>
> Error: Problem invoking pkg-config.
>
> /home/y07/y07/cse/xalt/0.6.0/bin/ld: fork: Resource temporarily unavailable
>
> /home/y07/y07/cse/xalt/0.6.0/bin/ld: line 44: /xalt_helper_functions.sh: 
> No such file or directory
>
> Error: Problem invoking pkg-config.
>
> /home/y07/y07/cse/xalt/0.6.0/bin/ld: line 44: /xalt_helper_functions.sh: 
> No such file or directory
>
> Failed to fork - Resource temporarily unavailable
>
> /home/y07/y07/cse/xalt/0.6.0/bin/ld: line 48: request_tracing: command not 
> found
>
> /home/y07/y07/cse/xalt/0.6.0/bin/ld: line 48: request_tracing: command not 
> found
>
> /home/y07/y07/cse/xalt/0.6.0/bin/ld: line 55: find_real_command: command 
> not found
>
> /home/y07/y07/cse/xalt/0.6.0/bin/ld: line 55: find_real_command: command 
> not found
>
> /home/y07/y07/cse/xalt/0.6.0/bin/ld: line 60: find_working_python: command 
> not found
>
> /home/y07/y07/cse/xalt/0.6.0/bin/ld: line 60: find_working_python: command 
> not found
>
> Warning:
>
> Unable to determine ld version.
>
> Default linker script will be used.
>
>
> Warning:
>
> Unable to determine ld version.
>
> Default linker script will be used.
>
>
> ftn -c -march=native -fno-omit-frame-pointer -g  -O3 -funroll-loops 
> -ffast-math     -ffree-form -std=f2003 -fimplicit-none  -Werror=aliasing 
> -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow 
> -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs 
> -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow 
> -Werror=unused-but-set-variable -Werror=unused-variable 
> -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip 
> -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only  
> -D__parallel -D__MPI_VERSION=3 -D__FFTW3  -D__SCALAPACK   
> -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 
> 2019\"" -D__COMPILE_HOST="\"eslogin005\"" 
> -D__COMPILE_REVISION="\"svn:18464\"" 
> -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" 
> -D__SHORT_FILE__="\"input/cp_parser_status_types.F\"" 
> -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/input/' 
> cp_parser_status_types.F90 
>
> ftn -c -march=native -fno-omit-frame-pointer -g  -O3 -funroll-loops 
> -ffast-math     -ffree-form -std=f2003 -fimplicit-none  -Werror=aliasing 
> -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow 
> -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs 
> -Werror=realloc-lhs-all -Werror=target-lifetime -Werror=underflow 
> -Werror=unused-but-set-variable -Werror=unused-variable 
> -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip 
> -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only  
> -D__parallel -D__MPI_VERSION=3 -D__FFTW3  -D__SCALAPACK   
> -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Sat May 25 20:08:14 BST 
> 2019\"" -D__COMPILE_HOST="\"eslogin005\"" 
> -D__COMPILE_REVISION="\"svn:18464\"" 
> -D__DATA_DIR="\"/work/d167/d167/jinca/Dissertation/Downloads/cp2k/data\"" 
> -D__SHORT_FILE__="\"mixed_energy_types.F\"" 
> -I'/work/d167/d167/jinca/Dissertation/Downloads/cp2k/src/' 
> mixed_energy_types.F90 
>
> ftn -c -march=native -fno-omit-frame-pointer -g  -O3 -funroll-loo
>
> ...

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