ELPA, compiled, linked, but CP2K does't recognize

ganta.pra... at gmail.com ganta.pra... at gmail.com
Thu Aug 24 14:26:17 CEST 2017


I am also trying to link elpa to CP2K 4.1 version. But I got below error. 

/users/pg163/cp2k/cp2k/cp2k/src/fm/cp_fm_diag.F(57): error #6580: Name in 
only-list does not exist.   [SOLVE_EVP_REAL_2STAGE]                         
                                                         
  USE ELPA2, ONLY: solve_evp_real_2stage                                   
                                                                            
                                                        
-------------------^                                                       
                                                                            
                                                        
/users/pg163/cp2k/cp2k/cp2k/src/fm/cp_fm_diag.F(972): error #6632: Keyword 
arguments are invalid without an explicit interface.   
[THIS_REAL_ELPA_KERNEL_API]                                                 
 
                                      
THIS_REAL_ELPA_KERNEL_API=kernel_type, useQR=.FALSE.)                       
                                                                            
                 
--------------------------------------^                                     
                                                                            
                                                       
/users/pg163/cp2k/cp2k/cp2k/src/fm/cp_fm_diag.F(972): error #6632: Keyword 
arguments are invalid without an explicit interface.   [USEQR]             
                                                         
                                      
THIS_REAL_ELPA_KERNEL_API=kernel_type, useQR=.FALSE.)                       
                                                                            
                 
-----------------------------------------------------------------------------^ 
                                                                            
                                                    
/users/pg163/cp2k/cp2k/cp2k/src/fm/cp_fm_diag.F(971): error #6404: This 
name does not have a type, and must have an explicit type.   
[SOLVE_EVP_REAL_2STAGE]                                                   
      success = solve_evp_real_2stage(n, neig, m, n_rows, eval, v, n_rows, 
nblk, n_cols, comm_row, comm_col, group, &                                 
                                                         
----------------^                                                           
                                                                            
                                                       
compilation aborted for /users/pg163/cp2k/cp2k/cp2k/src/fm/cp_fm_diag.F 
(code 1)                                                                   
                                                            
mpiifort -c -diag-disable 8290,8291,10010,10212,11060 -free -fpp -fp-model 
source  -O2 -xHost -openmp -DNDEBUG -D__parallel -D__BLACS -D__SCALAPACK 
-D__MPI_VERSION=2 -D__LIBINT  -D__LIBXSTREAM -D__ELPA3 -D_ 
_MKL -D__FFTSG -D__FFTW3 -D__INTEL -D__HAS_ISO_C_BINDING -D__USE_CP2K_TRACE 
-I/users/pg163/cp2k/cp2k/cp2k/tools/toolchain/install/libint-1.1.4/include 
-I/users/pg163/cp2k/cp2k/cp2k/src/acc/mic/libxstream/in 
clude 
-I/users/pg163/cp2k/cp2k/cp2k/tools/toolchain/build/elpa_install_2017/include/elpa-2017.05.001/elpa 
-I/users/pg163/cp2k/cp2k/cp2k/tools/toolchain/build/elpa_install_2017/include/elpa-2017.05.001/modul 
es -I/cluster/intel/composer_xe_2015.2.164/mkl/include 
-I/cluster/intel/composer_xe_2015.2.164/mkl/include/fftw 
 -D__COMPILE_ARCH="\"Linux-x86-64-intel-host\"" -D__COMPILE_DATE="\"Do 24. 
Aug 14:17:41 CEST 2 
017\"" -D__COMPILE_HOST="\"titan01.service\"" 
-D__COMPILE_REVISION="\"svn:17462\"" 
-D__DATA_DIR="\"/users/pg163/cp2k/cp2k/cp2k/data\"" 
-D__SHORT_FILE__="\"input_cp2k_atprop.F\"" /users/pg163/cp2k/cp2k/cp2k/ 
src/input_cp2k_atprop.F                                                     
                                                                            
                                                       
make[3]: *** [cp_fm_diag.o] Error 1                                         
                                                                            
                                                       
make[3]: *** Waiting for unfinished jobs....                               
                                                                            
                                                        
make[2]: *** [all] Error 2                                                 
                                                                            
                                                        
make[1]: *** [psmp] Error 2                                                 
                                                                            
                                                       
make: *** [all] Error 2                                                     
                                                                            
  

If you found any solution, please do post here.


On Friday, June 16, 2017 at 2:43:28 AM UTC+2, 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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