Hi...while instaling cp2k via cygwin getting error

[vasanth kumar]

Hi 

I am unable to install cp2k in my windows-10 , it showing the error....copied below

VASANTH@LAPTOP-UL1N39OG ~/cp2k-7.1/makefiles
$ make ARCH=Cygwin-i686-gfortran VERSION=sopt
Discovering programs ...
Removing stale archives for sopt ...
Resolving dependencies for sopt ...
makedep error: Module filename format must be either of "lower", "upper", or "no".
make[2]: *** [/home/VASANTH/cp2k-7.1/makefiles/Makefile:389: makedep] Error 1
make[1]: *** [/home/VASANTH/cp2k-7.1/makefiles/Makefile:118: sopt] Error 2
make: *** [makefile:113: all] Error 2

pl suggest the solution

thanks in advance

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With Regards

Dr. V. Vasantha Kumar

Assoc. Prof. of Physics

Vignan Institute of Technology and Science

Hyderabad.

Mob:9959363113

[Amir Said]

Dear Vasanth kumar,

I also have the same problem i'm trying from last two weeks but it make the problem as same like you

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[sumit agrawal]

Hii, 

I also tried with cp2k version 7.1, but in this case the errors were as following:

 /cp2k-7.1/src/pw/realspace_grid_types.F:921:27:

  910 |             CALL dcopy(nn, sendbuf, 1, pw%cr3d, 1)
      |                           2
......
  921 |             CALL dcopy(nn, pw%cc3d, 2, sendbuf, 1)
      |                           1
Error: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)).
make[3]: *** [/cp2k-7.1/Makefile:466: realspace_grid_types.o] Error 1
make[2]: *** [/cp2k-7.1/Makefile:134: all] Error 2
make[1]: *** [/cp2k-7.1/Makefile:123: sopt] Error 2
make: *** [Makefile:118: all] Error 2

Please help me.

Thanks

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[Krack Matthias (PSI)]

Hi

 

If you are using a recent GNU compiler version like 10.2 then adding the compiler flag “–fallow-argument-mismatch” might help.

 

HTH

 

Matthias

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[sumit agrawal]

Dear Matthias,

Can you please tell me how to add a compiler flag in GNU compiler?

Thanks 

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[Krack Matthias (PSI)]

Add the flag to CFLAGS in the CP2K arch file which you are using to compile CP2K.

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[vasanth kumar]

hi

I am following this to install cp2k, but getting error like I said in previous email

https://www.cp2k.org/exercises:2019_uzh_acpc2:installation

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[sumit agrawal]

Dear Matthias,

Thanks for the help. I added to CFLAGS in the Cygwin-i686-gfortran.sopt file. I again get errors as follows:

/cp2k-7.1/src/pw/realspace_grid_types.F:921:27:

  910 |             CALL dcopy(nn, sendbuf, 1, pw%cr3d, 1)
      |                           2
......
  921 |             CALL dcopy(nn, pw%cc3d, 2, sendbuf, 1)
      |                           1
Error: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/REAL(8)).
make[3]: *** [/cp2k-7.1/Makefile:466: realspace_grid_types.o] Error 1
make[2]: *** [/cp2k-7.1/Makefile:134: all] Error 2
make[1]: *** [/cp2k-7.1/Makefile:123: sopt] Error 2
make: *** [Makefile:118: all] Error 2

I have attached the arch file of cp2k which I am using to compile. 

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[Krack Matthias (PSI)]

In that arch file, add the flag to FCFLAGS.

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[sumit agrawal]

Dear matthias,

After your suggestion I added a flag to FCFLAGS. But this time after a long time of compilation, I got an error again. Error is as follows:

gfortran -c -O2 -ffast-math -funroll-loops -ftree-vectorize -ffree-form -fallow-argument-mismatch -D__FFTSG  -D__COMPILE_ARCH="\"Cygwin-i686-gfortran\"" -D__COMPILE_DATE="\"Wed, Oct 14, 2020  3:28:01 PM\"" -D__COMPILE_HOST="\"DESKTOP-RGFVIHK\"" -D__COMPILE_REVISION="\"git:e635599\"" -D__DATA_DIR="\"/cp2k-7.1/data\"" -D__SHORT_FILE__="\"environment.F\"" -I'/cp2k-7.1/src/' -I'/cp2k-7.1/obj/Cygwin-i686-gfortran/sopt/exts/dbcsr' environment.F90
/cp2k-7.1/src/environment.F:223:2:

  223 | #error -ffast-math (GCC) or -hfpN (N>0, Cray) can lead to wrong results and numerical instabilities and are therefore no longer supported
      |  1~~~~
Error: #error -ffast-math (GCC) or -hfpN (N>0, Cray) can lead to wrong results and numerical instabilities and are therefore no longer supported
make[3]: *** [/cp2k-7.1/Makefile:466: environment.o] Error 1

make[2]: *** [/cp2k-7.1/Makefile:134: all] Error 2
make[1]: *** [/cp2k-7.1/Makefile:123: sopt] Error 2
make: *** [Makefile:118: all] Error 2

User@DESKTOP-RGFVIHK /cp2k-7.1

I have attached the arch file of cp2k.

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[vasanth kumar]

Dear matthias

Thank you for the solution. Finally I got cp2k.sopt in the exe folder inspite of seeing some error messages.

I am attaching the arch file for reference.  

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[Krack Matthias (PSI)]

Try to remove the compiler flag “–ffast-math” from FCFLAGS.

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[sumit agrawal]

Dear matthias

Thanks a lot!!. Finally I got cp2k.sopt in the exe folder after removing flag “–ffast-math". 

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[vasanth kumar]

Hi 

When I tried to run optimization of h2o mol with the input given in HowTo exercises...........-bash: cp2k.sopt command not found...........is being displayed in cygwin command prompt.....

Where did I go wrong?

pl help in this regard

thank u

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[Krack Matthias (PSI)]

Hi

 

It seems that the location of the cp2k.sopt executable is not in your path. Either type the full path or add the folder to your PATH variable.

 

HTH

 

Matthias

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[Amir Said]

Hi Senoirs, 

I want to install cp2k but i got this error.. I am new maybe the question is a little stupid. if anyone can help me i will appreciate it

Discovering programs ...
/cp2k-7.1.0/exts/Makefile.inc:2: *** "No DBCSR submodule available, please run 'git submodule update --init --recursive'".  Stop.
make[1]: *** [/cp2k-7.1.0/Makefile:123: sopt] Error 2

make: *** [Makefile:118: all] Error 2

 Thanks

On Tue, Oct 13, 2020 at 5:11 PM vasanth kumar <vasan...@gmail.com> wrote:

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