[QE-users] an error while installing quantum espresso

[Yunzhe Wang]

Hi Foudil,

You don’t link against openmpi libraries. You can add additional flags using “./configure VARIABLES=VALUE” syntax. The examples can be found at the general user manual of QE.

Best,
Yunzhe Wang
Mueller Research Group
Johns Hopkins University

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________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of foudil zaabar <foufou191085 at hotmail.fr>
Sent: Tuesday, November 20, 2018 5:45 AM
To: users at lists.quantum-espresso.org
Subject: [QE-users] an error while installing quantum espresso


dear all

I tried to install espresso-5.4.0 in  parallel in our cluster  following the next steps

~>./configure

~>make pw

, I encountered this problem,:

/usr/local/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.a(BI_BlacsAbort.o): In function `BI_BlacsAbort':
_BI_BlacsAbort.c:(.text+0x26): undefined reference to `ompi_mpi_comm_world'
/usr/local/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.a(BI_Pack.o): In function `BI_Pack':
_BI_Pack.c:(.text+0x13): undefined reference to `ompi_mpi_byte'
_BI_Pack.c:(.text+0x6b): undefined reference to `ompi_mpi_packed'
/usr/local/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.a(BI_GetMpiGeType.o): In function `BI_GetMpiGeType':
_BI_GetMpiGeType.c:(.text+0x32): undefined reference to `ompi_mpi_byte'
/usr/local/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.a(BI_GetMpiTrType.o): In function `BI_GetMpiTrType':
_BI_GetMpiTrType.c:(.text+0xa4): undefined reference to `ompi_mpi_byte'
/usr/local/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.a(BI_MPI_C_to_f77_trans_comm.o): In function `BI_MPI_C_to_f77_trans_comm':
_BI_MPI_C_to_f77_trans_comm.c:(.text+0x6): undefined reference to `MPI_Comm_c2f'
/usr/local/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.a(sys2blacs_handle_.oo): In function `Csys2blacs_handle':
_sys2blacs_handle_.c:(.text+0x21): undefined reference to `ompi_mpi_comm_null'
_sys2blacs_handle_.c:(.text+0x98): undefined reference to `ompi_mpi_comm_world'
_sys2blacs_handle_.c:(.text+0x166): undefined reference to `ompi_mpi_comm_world'
/usr/local/intel/composer_xe_2011_sp1.9.293/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.a(BI_MPI_F77_to_c_trans_comm.o): In function `BI_MPI_F77_to_c_trans_comm':
_BI_MPI_F77_to_c_trans_comm.c:(.text+0x6): undefined reference to `MPI_Comm_f2c'
make[2]: *** [pw.x] Erreur 1
make[2]: quittant le répertoire « /usr/users/iff_th1/rezo/espresso-5.4.0/PW/src »
make[1]: *** [pw] Erreur 1
make[1]: quittant le répertoire « /usr/users/iff_th1/rezo/espresso-5.4.0/PW »
make: *** [pw] Erreur 1

can any one help me to fix this problem,

best regards

foudil zaabar

univarsity of bejaia

algeria
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