[CP2K-user] [CP2K:14045] Hi...while instaling cp2k via cygwin getting error

[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

On Wed, 14 Oct 2020 at 17:52, sumit agrawal <sumitag... at gmail.com>
wrote:

> Dear matthias
>
> Thanks a lot!!. Finally I got cp2k.sopt in the exe folder after removing flag
> “–ffast-math".
>
>
>
>
> On Wed, Oct 14, 2020 at 4:49 AM Krack Matthias (PSI) <
> matthi... at psi.ch> wrote:
>
>> Try to remove the compiler flag “–ffast-math” from FCFLAGS.
>>
>>
>>
>> *From:* cp... at googlegroups.com <cp... at googlegroups.com> *On Behalf Of *sumit
>> agrawal
>> *Sent:* Mittwoch, 14. Oktober 2020 12:07
>> *To:* cp... at googlegroups.com
>> *Subject:* Re: [CP2K:14042] Hi...while instaling cp2k via cygwin getting
>> error
>>
>>
>>
>> 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 at DESKTOP-RGFVIHK /cp2k-7.1
>>
>>
>>
>> I have attached the arch file of cp2k.
>>
>>
>>
>>
>>
>>
>>
>> On Wed, Oct 14, 2020 at 3:18 PM Krack Matthias (PSI) <
>> matthi... at psi.ch> wrote:
>>
>> In that arch file, add the flag to FCFLAGS.
>>
>>
>>
>> Matthias
>>
>>
>>
>> *From:* cp... at googlegroups.com <cp... at googlegroups.com> *On Behalf Of *sumit
>> agrawal
>> *Sent:* Mittwoch, 14. Oktober 2020 09:37
>> *To:* cp... at googlegroups.com
>> *Subject:* Re: [CP2K:14039] Hi...while instaling cp2k via cygwin getting
>> error
>>
>>
>>
>> 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.
>>
>>
>>
>>
>>
>>
>>
>> On Wed, Oct 14, 2020 at 2:05 PM vasanth kumar <vasan... at gmail.com>
>> wrote:
>>
>> 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
>>
>>
>>
>>
>>
>>
>>
>> On Wed, 14 Oct 2020 at 12:48, Krack Matthias (PSI) <matthi... at psi.ch>
>> wrote:
>>
>> 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
>>
>>
>>
>> *From:* cp... at googlegroups.com <cp... at googlegroups.com> *On Behalf Of *sumit
>> agrawal
>> *Sent:* Mittwoch, 14. Oktober 2020 07:36
>> *To:* cp... at googlegroups.com
>> *Subject:* Re: [CP2K:14034] Hi...while instaling cp2k via cygwin getting
>> error
>>
>>
>>
>> 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
>>
>>
>>
>> On Tue, Oct 13, 2020 at 8:50 PM Amir Said <amirsa... at gmail.com> wrote:
>>
>> 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
>>
>>
>>
>>
>>
>> On Tue, Oct 13, 2020 at 5:11 PM vasanth kumar <vasan... at gmail.com>
>> wrote:
>>
>> Hi
>>
>>
>>
>> I am unable to install cp2k in my windows-10 , it showing the
>> error....copied below
>>
>>
>>
>> VASANTH at 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
>>
>>
>>
>> --
>>
>> With Regards
>>
>> Dr. V. Vasantha Kumar
>>
>> Assoc. Prof. of Physics
>>
>> Vignan Institute of Technology and Science
>>
>> Hyderabad.
>>
>> Mob:9959363113
>>
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>>
>>
>> --
>>
>> With Regards
>>
>> Dr. V. Vasantha Kumar
>>
>> Assoc. Prof. of Physics
>>
>> Vignan Institute of Technology and Science
>>
>> Hyderabad.
>>
>> Mob:9959363113
>>
>> --
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-- 
With Regards

Dr. V. Vasantha Kumar
Assoc. Prof. of Physics
Vignan Institute of Technology and Science
Hyderabad.
Mob:9959363113
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