[CP2K:9107] ELPA, compiled, linked, but CP2K does't recognize

Luiz Fernando Lopes Oliveira olive... at gmail.com
Fri Jun 16 23:01:01 UTC 2017
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Thank you once again, Ole. It turns out that for the compilers I'm using 
(intel 17 compilers), I had to use IFLAGS instead of FCFLAGS.
So the problem of the include files seems to be solved.

Now, the error I'm getting, still related with ELPA, is the following:

/gscratch/pfaendtner/lflo/cp2k2017/cp2k/cp2k/lib/Linux-x86-64-intel-host/psmp/libcp2kfm.a(cp_fm_elpa.o): 
In function `cp_fm_elpa_mp_cp_fm_diag_elpa_':
cp_fm_elpa.F90:(.text+0x128b): undefined reference to 
`elpa2_mp_solve_evp_real_2stage_double_'
cp_fm_elpa.F90:(.text+0x23db): undefined reference to 
`elpa2_mp_solve_evp_real_2stage_double_'
cp_fm_elpa.F90:(.text+0x315b): undefined reference to 
`elpa2_mp_solve_evp_real_2stage_double_'
cp_fm_elpa.F90:(.text+0x3def): undefined reference to 
`elpa2_mp_solve_evp_real_2stage_double_'
/gscratch/pfaendtner/lflo/cp2k2017/cp2k/cp2k/lib/Linux-x86-64-intel-host/psmp/libcp2kfm.a(cp_fm_elpa.o): 
In function `cp_fm_elpa_mp_cp_fm_diag_elpa_':
cp_fm_elpa.F90:(.text+0x128b): undefined reference to 
`elpa2_mp_solve_evp_real_2stage_double_'
cp_fm_elpa.F90:(.text+0x23db): undefined reference to 
`elpa2_mp_solve_evp_real_2stage_double_'
cp_fm_elpa.F90:(.text+0x315b): undefined reference to 
`elpa2_mp_solve_evp_real_2stage_double_'
cp_fm_elpa.F90:(.text+0x3def): undefined reference to 
`elpa2_mp_solve_evp_real_2stage_double_'
/gscratch/pfaendtner/lflo/cp2k2017/cp2k/cp2k/lib/Linux-x86-64-intel-host/psmp/libcp2kfm.a(cp_fm_elpa.o): 
In function `cp_fm_elpa_mp_cp_fm_diag_elpa_':
cp_fm_elpa.F90:(.text+0x128b): undefined reference to 
`elpa2_mp_solve_evp_real_2stage_double_'
cp_fm_elpa.F90:(.text+0x23db): undefined reference to 
`elpa2_mp_solve_evp_real_2stage_double_'
cp_fm_elpa.F90:(.text+0x315b): undefined reference to 
`elpa2_mp_solve_evp_real_2stage_double_'
cp_fm_elpa.F90:(.text+0x3def): undefined reference to 
`elpa2_mp_solve_evp_real_2stage_double_'
make[3]: *** 
[/gscratch/pfaendtner/lflo/cp2k2017/cp2k/cp2k/exe/Linux-x86-64-intel-host/cp2k_shell.psmp] 
Error 1
make[3]: *** Waiting for unfinished jobs....
make[3]: *** 
[/gscratch/pfaendtner/lflo/cp2k2017/cp2k/cp2k/exe/Linux-x86-64-intel-host/libcp2k_unittest.psmp] 
Error 1
make[3]: *** 
[/gscratch/pfaendtner/lflo/cp2k2017/cp2k/cp2k/exe/Linux-x86-64-intel-host/cp2k.psmp] 
Error 1
make[2]: *** [all] Error 2
make[1]: *** [psmp] Error 2
make: *** [all] Error 2

Do you have any idea for solving it?

On Friday, June 16, 2017 at 9:40:43 AM UTC-7, Ole Schütt wrote:
>
> Dear Luiz, 
>
> the __ELPA3 flag has been removed and has therefore no effect. The error 
> message you posted earlier clearly states that the compiler can't find 
> the file "elpa_kernel_constants.h". This file is essential for using 
> Elpa. So, you should really investigate why the compiler can't find it. 
>
> -Ole 
>
> On 2017-06-16 16:37, Luiz Fernando Lopes Oliveira wrote: 
> > Thank Ole. 
> > Yes, I tried exactly what's is written on the howto pages, it didn't 
> > work. The only way I managed it to compile is using -D__ELPA3 
> > 
> > On Friday, June 16, 2017 at 7:21:56 AM UTC-7, Ole Schütt wrote: 
> > 
> >> Sorry, I forgot to mention that you also need to add the following 
> >> two 
> >> include directories to FCFLAGS: 
> >> 
> >> -I$(ELPA_INCLUDE_DIR)/modules 
> >> -I$(ELPA_INCLUDE_DIR)/elpa 
> >> 
> >> The compiler has to be able to find "elpa_kernel_constants.h" and 
> >> "elpa2.mod" . 
> >> 
> >> -Ole 
> >> 
> >> On 2017-06-16 16:11, Luiz Fernando Lopes Oliveira wrote: 
> >>> Hi Ole. Thanks for your reply. 
> >>> Well, as I mentioned in my first message using the flags as said 
> >> in 
> >>> the HOWTOs pages I couldn't even compile the code. 
> >>> The error I got using  -D__ELPA=201605 is the following: 
> >>> _CP2K/SRC/FM/CP_FM_ELPA.F:23: ERROR: ELPA_KERNEL_CONSTANTS.H: NO 
> >> SUCH 
> >>> FILE OR DIRECTORY_ 
> >>> 
> >>> On Friday, June 16, 2017 at 4:45:33 AM UTC-7, Ole Schütt wrote: 
> >>> 
> >>>> Hi Luiz, 
> >>>> 
> >>>> the flags for ELPA have recently been changed: 
> >>>> 
> >>>> 
> >>> 
> >> 
> > 
> https://www.cp2k.org/howto:compile#l_elpa_optional_improved_performance_for_diagonalization 
> >> [1] 
> >>>> [1] 
> >>>> 
> >>>> You will need to use -D__ELPA=201605 . 
> >>>> 
> >>>> -Ole 
> >>>> 
> >>>> On 2017-06-16 02:43, Luiz Fernando Lopes Oliveira wrote: 
> >>>>> Hi. 
> >>>>> 
> >>>>> I sucessufuly compiled elpa-2016.05 and added these flats to my 
> >>>> .arch 
> >>>>> file: 
> >>>>> 
> >>>>> ELPA_INC=/path/elpa-2016.05.004/build/include 
> >>>>> ELPA_LIB=/path/elpa-2016.05.004/build/lib 
> >>>>> DFLAGS += -D__ELPA3 
> >>>>> FCFLAGS += -I$(ELPA_INC) 
> >>>>> LDFLAGS +=-L$(ELPAROOT) 
> >>>>> LIBS += -L$(ELPA_LIB) -lelpa 
> >>>>> CPPFLAGS += -I$(ELPA_INC) 
> >>>>> 
> >>>>> which produced no error during the CP2K compilation. 
> >>>>> 
> >>>>> I had to use LD_LIBRARY_PATH and point to libelpa.so.4. 
> >>>>> 
> >>>>> So far so good, my problem comes when I used the keyword 
> >>>>> PREFERRED_DIAG_LIBRARY ELPA in my input, the output says WARNING 
> >> : 
> >>>> 
> >>>>> DIAGONALIZATION library ELPA is not available  Trying SCALAPACK 
> >>>>> 
> >>>>> Am I using the correct the correct flags in .arch file? 
> >>>>> 
> >>>>> I know that that's not what the HOWTO page says, but using those 
> >> 
> >>>> flags 
> >>>>> I couldn't even compile the code. 
> >>>>> I found the ones I mentioned above here in the forum. 
> >>>>> 
> >>>>> -- 
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> >>>> 
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> >>>>> To post to this group, send email to cp... at googlegroups.com. 
> >>>>> Visit this group at https://groups.google.com/group/cp2k [2] 
> >> [2]. 
> >>>>> For more options, visit https://groups.google.com/d/optout [3] 
> >> [3]. 
> >>> 
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> >>> 
> >>> 
> >>> Links: 
> >>> ------ 
> >>> [1] 
> >>> 
> >> 
> > 
> https://www.cp2k.org/howto:compile#l_elpa_optional_improved_performance_for_diagonalization 
> >> [1] 
> >>> [2] https://groups.google.com/group/cp2k [2] 
> >>> [3] https://groups.google.com/d/optout [3] 
> > 
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> > For more options, visit https://groups.google.com/d/optout. 
> > 
> > 
> > Links: 
> > ------ 
> > [1] 
> > 
> https://www.cp2k.org/howto:compile#l_elpa_optional_improved_performance_for_diagonalization 
> > [2] https://groups.google.com/group/cp2k 
> > [3] https://groups.google.com/d/optout 
>
>
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