[CP2K-user] [CP2K:11155] Re: van der Waals regtests fail on Intel KNL, and build glitches

Alfio Lazzaro alfio.... at gmail.com
Wed Jan 9 11:36:35 CET 2019


Well, in any case I'm glad that you found the solution ;) I hope it will 
solve the other problems.



Il giorno mercoledì 9 gennaio 2019 12:31:05 UTC+1, Ronald Cohen ha scritto:
>
> No No! I did not edit the arch file:
>
> grep CPP arch/local.ssmp
> CPP         =
>
>
> ---
> Ron Cohen
> rec... at gmail.com <javascript:>
> skypename: ronaldcohen
> twitter: @recohen3
>
>
>
>
> On Jan 9, 2019, at 12:21 PM, Alfio Lazzaro <alfi... at gmail.com 
> <javascript:>> wrote:
>
> To be more precise, probably you have in your arch/local.ssmp
>
> CPP = gcc
> CPPFLAGS   = -E
>
> Although this is strange (I've never had these flags set in my toolchain), 
> I get a similar problem if I do set in my arch file.
> This is a bug in the CP2K makefile:
>
>
> https://github.com/cp2k/cp2k/blob/700dfe71c0b99fbb8510f414e08a90aacc047890/Makefile#L444-L447
>
> I will open a PR for that. Thanks for reporting.
>
>
>
>
>
> Il giorno mercoledì 9 gennaio 2019 12:08:44 UTC+1, Alfio Lazzaro ha 
> scritto:
>>
>> OK, for some reason you set
>>
>> CPP
>>
>> in the arch file. Could you check under arch directory what is the value 
>> of CPP?
>> An easy solution would be to remove it.
>>
>>
>>
>> Il giorno mercoledì 9 gennaio 2019 09:39:41 UTC+1, Ronald Cohen ha 
>> scritto:
>>>
>>> This shows clearly that the file cannot be called fypped:
>>>
>>> cp qs_basis_gradient.f90 t.fypped
>>> rcohen at tomcat3:~/CP2K/cp2k/src$ gcc -E -cpp t.fypped
>>> gcc: warning: t.fypped: linker input file unused because linking not done
>>> rcohen at tomcat3:~/CP2K/cp2k/src$ cp t.fypped t.f
>>> rcohen at tomcat3:~/CP2K/cp2k/src$ gcc -E -cpp t.f | head
>>> # 1 "t.f"
>>> # 1 "<built-in>"
>>> # 1 "<command-line>"
>>> # 1 "t.f"
>>>
>>> !--------------------------------------------------------------------------------------------------!
>>> !   CP2K: A general program to perform molecular dynamics simulations   
>>>                            !
>>> !   Copyright (C) 2000 - 2018  CP2K developers group                     
>>>                           !
>>>
>>> !--------------------------------------------------------------------------------------------------!
>>>
>>> ! 
>>> *****************************************************************************
>>>
>>> ---
>>> Ron Cohen
>>> rec... at gmail.com
>>> skypename: ronaldcohen
>>> twitter: @recohen3
>>>
>>>
>>>
>>>
>>> On Jan 9, 2019, at 9:29 AM, Ronald Cohen <rec... at gmail.com> wrote:
>>>
>>> It seems that gcc -E will not work on a file called x.fypped . If I call 
>>> this file x.f90 and do gcc -E -cpp on it preprocesses. So it seems the 
>>> toolchain doesn’t not work properly.
>>>
>>> Ron
>>>
>>> ---
>>> Ron Cohen
>>> rec... at gmail.com
>>> skypename: ronaldcohen
>>> twitter: @recohen3
>>>
>>>
>>>
>>>
>>> On Jan 9, 2019, at 9:17 AM, Ronald Cohen <rec... at gmail.com> wrote:
>>>
>>> It seems that the gcc -E doesn’t work:
>>>>
>>>> /home/rcohen/CP2K/cp2k/tools/toolchain/install/gcc-8.2.0/bin/gcc -E 
>>>> -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed Jan  9 08:49:48 CET 
>>>> 2019\"" -D__COMPILE_HOST="\"tomcat3\"" 
>>>> -D__COMPILE_REVISION="\"git:89b110c40\"" 
>>>> -D__DATA_DIR="\"/home/rcohen/CP2K/cp2k/data\"" -I/home/rcohen/CP2K/cp2k/src 
>>>> -D__SHORT_FILE__="\"qs_basis_gradient.F\"" -I'/home/rcohen/CP2K/cp2k/src/' 
>>>> qs_basis_gradient.fypped > qs_basis_gradient.f90
>>>> gcc: warning: qs_basis_gradient.fypped: linker input file unused 
>>>> because linking not done
>>>>
>>>>
>>>> It outputs a zero length file:
>>>>
>>>> -rw-r--r--  1 rcohen tomcat   15467 Jan  9 08:49 
>>>> qs_basis_gradient.fypped
>>>> -rw-r--r--  1 rcohen tomcat       0 Jan  9 08:55 qs_basis_gradient.f90
>>>>
>>>> It must work sometimes because some things get built! 
>>>>
>>>
>>> If I use /usr/bin/gcc (gcc version 6.3.0 20170516 (Debian 
>>> 6.3.0-18+deb9u1)) the same thing happens. 
>>>
>>> I do not see anything wrong with qs_basis_gradient.fypped . Why does gcc 
>>> -E output nothing?
>>>
>>>>
>>>> Ron
>>>>
>>>>
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