[CP2K-user] [CP2K:17853] confirmation of the cp2k installation

[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.

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Shivam Gupta <shivam-gupta at pharmafoods.co.jp>
Date: Thursday, 13 October 2022 at 08:33
To: cp2k <cp2k at googlegroups.com>
Subject: Re: [CP2K:17853] confirmation of the cp2k installation
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
On Wednesday, October 12, 2022 at 4:38:39 PM UTC+9 Matthias Krack wrote:
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

From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Shivam Gupta <shivam... at pharmafoods.co.jp>
Date: Wednesday, 12 October 2022 at 03:41
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:17843] confirmation of the cp2k installation
Hi All,
I have used the latest install_cp2k_toolchain.sh downloaded from git-hub repository<https://github.com/cp2k/cp2k/blob/master/tools/toolchain/install_cp2k_toolchain.sh>.
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
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