confirmation of the cp2k installation

[Shivam Gupta]

Hi All,

I have used the latest install_cp2k_toolchain.sh downloaded from git-hub repository. 

upon completion of this script, I followed the following steps.

1. cp /home/biomedical/cp2k-2022.2/tools/toolchain/install/arch/*   /home/biomedical/cp2k-2022.2/arch/

2. source /home/biomedical/cp2k-2022.2/tools/toolchain/install/setup

but I am able to confirm the installation of the cp2k. 

How to do it?

--> query: For the first step, Do I need to create a new directory cp2k/arch/ to copy all the arch files rather copying into already existed arch folder?

Thanks

[Krack Matthias (PSI)]

Hi

 

You can copy the arch files from cp2k/tools/toolchain/install/arch generated by the toolchain into the existing folder cp2k/arch. There shouldn’t be conflicts. Then you have to run one of the make commands in cp2k/ as suggested by the toolchain to compile/build a cp2k binary in cp2k/exe/local.

 

HTH

 

Matthias

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[Shivam Gupta]

Hi I have been following the below format as suggested but showing the error. Please help me out in installing cp2k.

1. cp cp2k-2022.2/tools/toolchain/install/arch   cp2k-2022.2/arch

2. source /home/biomedical/cp2k-2022.2/tools/toolchain/install/setup 

3. cd cp2k-2022.2

4. $ make -j 32 ARCH=local VERSION="ssmp sdbg psmp pdbg"    but it shows the following errors while I have already exported the path 

5. export PATH=${PATH}:/usr/bin/python3

/usr/bin/env: ‘python3’: Not a directory
/usr/bin/env: ‘python3’: Not a directory
/usr/bin/env: ‘python3’: Not a directory
/usr/bin/env: ‘python3’: Not a directory
/usr/bin/env: ‘python3’: Not a directory
/usr/bin/env: ‘python3’: Not a directory
make -C /home/biomedical/cp2k-2022.2/exts/dbcsr -f /home/biomedical/cp2k-2022.2/exts/build_dbcsr/Makefile \
make -C /home/biomedical/cp2k-2022.2/exts/dbcsr -f /home/biomedical/cp2k-2022.2/exts/build_dbcsr/Makefile \
   ARCHFILE=/home/biomedical/cp2k-2022.2/arch/local.sdbg \
   ARCHFILE=/home/biomedical/cp2k-2022.2/arch/local.ssmp \
   LIBDIR=/home/biomedical/cp2k-2022.2/lib/local/sdbg/exts/dbcsr \
   LIBDIR=/home/biomedical/cp2k-2022.2/lib/local/ssmp/exts/dbcsr \
   OBJDIR=/home/biomedical/cp2k-2022.2/obj/local/sdbg/exts/dbcsr \
   OBJDIR=/home/biomedical/cp2k-2022.2/obj/local/ssmp/exts/dbcsr \
   USE_ACCEL="" \
   USE_ACCEL="" \
   ACC="" \
   ACC="" \
   ACCFLAGS=""
   ACCFLAGS=""
make -C /home/biomedical/cp2k-2022.2/exts/dbcsr -f /home/biomedical/cp2k-2022.2/exts/build_dbcsr/Makefile \
make -C /home/biomedical/cp2k-2022.2/exts/dbcsr -f /home/biomedical/cp2k-2022.2/exts/build_dbcsr/Makefile \
   ARCHFILE=/home/biomedical/cp2k-2022.2/arch/local.pdbg \
   ARCHFILE=/home/biomedical/cp2k-2022.2/arch/local.psmp \
   LIBDIR=/home/biomedical/cp2k-2022.2/lib/local/pdbg/exts/dbcsr \
   LIBDIR=/home/biomedical/cp2k-2022.2/lib/local/psmp/exts/dbcsr \
   OBJDIR=/home/biomedical/cp2k-2022.2/obj/local/pdbg/exts/dbcsr \
   OBJDIR=/home/biomedical/cp2k-2022.2/obj/local/psmp/exts/dbcsr \
   USE_ACCEL="" \
   USE_ACCEL="" \
   ACC="" \
   ACC="" \
   ACCFLAGS=""
   ACCFLAGS=""
Removing stale archives for ssmp ...
Removing stale archives for sdbg ...
/usr/bin/env: ‘python3’: Not a directory
make[2]: *** [/home/biomedical/cp2k-2022.2/Makefile:462: makedep] Error 126
make[2]: *** Waiting for unfinished jobs....
/usr/bin/env: ‘python3’: Not a directory
make[2]: *** [/home/biomedical/cp2k-2022.2/Makefile:462: makedep] Error 126
make[2]: *** Waiting for unfinished jobs....
Removing stale archives for psmp ...
Removing stale archives for pdbg ...
/usr/bin/env: ‘python3’: Not a directory
make[2]: *** [/home/biomedical/cp2k-2022.2/Makefile:462: makedep] Error 126
make[2]: *** Waiting for unfinished jobs....
/usr/bin/env: ‘python3’: Not a directory
make[2]: *** [/home/biomedical/cp2k-2022.2/Makefile:462: makedep] Error 126
make[2]: *** Waiting for unfinished jobs....
Removing stale archives ...
Removing stale archives ...
/usr/bin/env: ‘python3’: Not a directory
/usr/bin/env: ‘python3’: Not a directory
make[3]: *** [/home/biomedical/cp2k-2022.2/exts/build_dbcsr/Makefile:224: makedep] Error 126
make[3]: *** [/home/biomedical/cp2k-2022.2/exts/build_dbcsr/Makefile:224: makedep] Error 126
make[2]: *** [/home/biomedical/cp2k-2022.2/exts/Makefile.inc:38: dbcsr] Error 2
make[2]: *** [/home/biomedical/cp2k-2022.2/exts/Makefile.inc:38: dbcsr] Error 2
make[1]: *** [/home/biomedical/cp2k-2022.2/Makefile:125: ssmp] Error 2
make[1]: *** Waiting for unfinished jobs....
make[1]: *** [/home/biomedical/cp2k-2022.2/Makefile:125: sdbg] Error 2
Removing stale archives ...
Removing stale archives ...
/usr/bin/env: ‘python3’/usr/bin/env: ‘python3’: Not a directory
: Not a directory
make[3]: *** [/home/biomedical/cp2k-2022.2/exts/build_dbcsr/Makefile:224: makedep] Error 126
make[3]: *** [/home/biomedical/cp2k-2022.2/exts/build_dbcsr/Makefile:224: makedep] Error 126
make[2]: *** [/home/biomedical/cp2k-2022.2/exts/Makefile.inc:38: dbcsr] Error 2
make[2]: *** [/home/biomedical/cp2k-2022.2/exts/Makefile.inc:38: dbcsr] Error 2
make[1]: *** [/home/biomedical/cp2k-2022.2/Makefile:125: psmp] Error 2
make[1]: *** [/home/biomedical/cp2k-2022.2/Makefile:125: pdbg] Error 2
make: *** [Makefile:120: all] Error 2

[Krack Matthias (PSI)]

The export PATH in step 5 does not make sense, because it is not a folder as reported in the error message. Drop step 5.

.
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