[QE-developers] Coupling lammps and QE. Qmmm package

[MR. S D V S S VARMA SIRUVURI]

Sir,

 I tried coupling using cmake.

Versions used: Lammps - 31Aug2021 and QE version - 6.6

The following steps were followed and errors encountered.

   1. Goto Lammps-31-Aug-2021 folder: used commands:

mkdir build-qmmm
cd build-qmmm
cmake -C …/cmake/presets/basic.cmake -D PKG_QMMM=yes
-D BUILD_LIB=yes -DBUILD_SHARED_LIBS=yes …/cmake
make
make install

   1. goto QE folder
   commands used:

./configure
make pw couple

   1. goto lammps/lib/qmmm folder
   (a) edited Makefile.gfortran-cmake anc changed the QETOPDIR path to
   QE-6.6 folder
   (b) commands used for export of LD_LIBRARY_PATH and PKG_CONFIG_PATH: (i)
   PKG_CONFIG_PATH= PKGCONFIGPATH−/usr/lib64/pkgconfig:
    {HOME}/QE_testing/Silicon/LAMMPS_QE/lammps-31Aug2021/build-qmmm
   (ii)
   LD_LIBRARY_PATH= LDLIBRARYPATH−/usr/lib64:
    {HOME}/QE_testing/Silicon/LAMMPS_QE/lammps-31Aug2021/build-qmmm
   (iii)
   export LD_LIBRARY_PATH PKG_CONFIG_PATH

Final step to generate pwqmmm executable:
commands used:


(a) checked export with command pkgconf liblammps --libs
(b) make -f Makefile.gfortran-cmake pwqmmm.x
error encountered:

pwqmmm.c:262:9: error: ‘lammps_open’ was not declared in this scope; did
you mean ‘lammps_free’?
262 | lammps_open(5, lmpargs, intra_comm, &lmp);
| ^~~~~~~~~~~
| lammps_free
pwqmmm.c:335:9: error: ‘lammps_open’ was not declared in this scope; did
you mean ‘lammps_free’?
335 | lammps_open(5, lmpargs, intra_comm, &lmp);
| ^~~~~~~~~~~
| lammps_free
make: *** [Makefile.gfortran-cmake:69: pwqmmm.o] Error 1

Based on the suggestion from LAMMPS forum, I added DLAMMPS_LIB_MPI to the
MPICXXFLAGS variable definition
and tried again with command

make -f Makefile.gfortran-cmake pwqmmm.x

Now the error encountered is:

90:311: more undefined references to `__uspp_param_MOD_upf’ follow
/usr/bin/ld: warning: creating DT_TEXTREL in a PIE
collect2: error: ld returned 1 exit status
make: *** [Makefile.gfortran-cmake:62: pwqmmm.x] Error 1

Please suggest, what can I further do or edit to complete this final step

(Even if I followed with make instead of cmake, same error at the final
step is encountered)

Thank you in advance.


--
*SDVSS Varma Siruvuri*
Research Scholar, SMS,
IIT Bhubaneswar, INDIA

On Thu, Oct 28, 2021 at 9:37 AM MR. S D V S S VARMA SIRUVURI <
sds15 at iitbbs.ac.in> wrote:

> Sir,
>
>  I tried coupling using cmake.
>
> Versions used: Lammps - 31Aug2021 and QE version - 6.6
>
> The following steps were followed and errors encountered.
>
>    1. Goto Lammps-31-Aug-2021 folder: used commands:
>
> mkdir build-qmmm
> cd build-qmmm
> cmake -C …/cmake/presets/basic.cmake -D PKG_QMMM=yes
> -D BUILD_LIB=yes -DBUILD_SHARED_LIBS=yes …/cmake
> make
> make install
>
>    1. goto QE folder
>    commands used:
>
> ./configure
> make pw couple
>
>    1. goto lammps/lib/qmmm folder
>    (a) edited Makefile.gfortran-cmake anc changed the QETOPDIR path to
>    QE-6.6 folder
>    (b) commands used for export of LD_LIBRARY_PATH and PKG_CONFIG_PATH:
>    (i) PKG_CONFIG_PATH= PKGCONFIGPATH−/usr/lib64/pkgconfig:
>    {HOME}/QE_testing/Silicon/LAMMPS_QE/lammps-31Aug2021/build-qmmm
>    (ii)
>    LD_LIBRARY_PATH= LDLIBRARYPATH−/usr/lib64:
>    {HOME}/QE_testing/Silicon/LAMMPS_QE/lammps-31Aug2021/build-qmmm
>    (iii)
>    export LD_LIBRARY_PATH PKG_CONFIG_PATH
>
> Final step to generate pwqmmm executable:
> commands used:
>
>
> (a) checked export with command pkgconf liblammps --libs
> (b) make -f Makefile.gfortran-cmake pwqmmm.x
> error encountered:
>
> pwqmmm.c:262:9: error: ‘lammps_open’ was not declared in this scope; did
> you mean ‘lammps_free’?
> 262 | lammps_open(5, lmpargs, intra_comm, &lmp);
> | ^~~~~~~~~~~
> | lammps_free
> pwqmmm.c:335:9: error: ‘lammps_open’ was not declared in this scope; did
> you mean ‘lammps_free’?
> 335 | lammps_open(5, lmpargs, intra_comm, &lmp);
> | ^~~~~~~~~~~
> | lammps_free
> make: *** [Makefile.gfortran-cmake:69: pwqmmm.o] Error 1
>
> Based on the suggestion from LAMMPS forum, I added DLAMMPS_LIB_MPI to the
> MPICXXFLAGS variable definition
> and tried again with command
>
> make -f Makefile.gfortran-cmake pwqmmm.x
>
> Now the error encountered is:
>
> 90:311: more undefined references to `__uspp_param_MOD_upf’ follow
> /usr/bin/ld: warning: creating DT_TEXTREL in a PIE
> collect2: error: ld returned 1 exit status
> make: *** [Makefile.gfortran-cmake:62: pwqmmm.x] Error 1
>
> Please suggest, what can I further do or edit to complete this final step
>
> (Even if I followed with make instead of cmake, same error at the final
> step is encountered)
>
> Thank you in advance.
>
> --
> *SDVSS Varma Siruvuri*
> Research Scholar, SMS,
> IIT Bhubaneswar, INDIA
>


-- 
*SDVSS Varma Siruvuri*
Research Scholar, SMS,
IIT Bhubaneswar, INDIA

-- 
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