From owner-nwchem-users@emsl.pnl.gov Fri Oct 19 11:08:15 2007 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.14.1/8.14.1) with ESMTP id l9JI8EAl016112 for ; Fri, 19 Oct 2007 11:08:15 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id l9JI8EFR016111 for nwchem-users-outgoing-0915; Fri, 19 Oct 2007 11:08:14 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: No_SBRS X-Ironport-SBRS: None X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: Aq4HAOeOGEeWpf+R/2dsb2JhbACBWmA4jUk X-IronPort-AV: E=Sophos;i="4.21,301,1188802800"; d="scan'208";a="34962002" Date: Fri, 19 Oct 2007 15:07:33 -0300 From: Santanasidney To: "NWChem Users" Subject: [NWCHEM] [Correct Question] NWChem 5.0 MPI linking error in the D3dB-mpi.F file Message-ID: <48dece0756777d6dbd5e281c8390498a@quimica.ufpb.br> X-Mailer: IceWarp Web Mail 5.5.0 X-Originating-IP: 150.165.145.99 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="--C0F4E14AC69A4F127C5CB070DA22D8D5" Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk ----C0F4E14AC69A4F127C5CB070DA22D8D5 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit Dear NWChem Users  and Dunyou Wang, Please so sorry! I forget to put the enviromental variables in my last e-mail. They are: export USE_MPI=y export USE_MPIF=y export LIBMPI="-llamf77mpi -lmpi -llam -lpthread" export MPI_LIB=/usr/local/lam/lib export MPI_INCLUDE=/usr/local/lam/include export LARGE_FILES=TRUE export TCGRSH=/usr/bin/ssh export NWCHEM_TOP=/programs/nwchem-5.0 export NWCHEM_TARGET=LINUX export NWCHEM_MODULES=all If set USE_MPIF=y, can it does generate this error ? But, If I don't set USE_MPIF=y, will work the NWPW module in a serial mode? Best Regards, Sidney R. Santana. Please see below. ----------------- Dear NWChem Users, Please could you help me ? I am trying to build the NWChem 5.0 binaries in a Intel Core 2 Duo computer with Debian GNU/Linux4.0, Inter Compilers (ifort, icc), and Global Arrays 4.0.7. The MPI options are enabled. I am using LAM MPI 7.0.6. The compiling step is running fine !!! But, the linking process stop pointing an error "undefine reference" to the D3dB-mpi.F file, located in $NWCHEM_TOP/src/nwpw/nwpwlib/D3dB directory. Please see bellow. Thanks for any help ! Best Regards, Sidney R. Santana ---- ---Linking Error Message--- ifort-align -O3 -tpp7 -mp1 -w -g -vec_report3 -g -Wl,--export-dynamic-L/programs/nwchem-5.0/lib/LINUX-L/programs/nwchem-5.0/src/tools/lib/LINUX  -o/programs/nwchem-5.0/bin/LINUX/nwchem nwchem.o stubs.o -lnwctask -lccsd-lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -ldftgrad-lnwdft -lgradients -lcphf -lesp -lddscf -lguess -lhessian -lvib-lnwcutil -lrimp2 -lproperty -lnwints -lprepar -lnwmd -lnwpw -lpaw-lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot-ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltddft -ltce -lbq -lcons-lperfm -lneb -lnwcutil -lpario -lglobal -lma -lpeigs -lperfm -lcons-lbq -lnwcutil -llapack  -lblas -llapack  -lblas  -larmci-L/usr/local/lam/lib  -ltcgmsg-mpi -llamf77mpi -lmpi -llam -lpthread  -lsvml /programs/nwchem-5.0/lib/LINUX/libnwpwlib.a(D3dB-mpi.o): In function `d3db_c_transpose_jk_': D3dB-mpi.F:(.text+0x254): undefined reference to `mpi_irecv_' D3dB-mpi.F:(.text+0x2f5): undefined reference to `mpi_send_' D3dB-mpi.F:(.text+0x32e): undefined reference to `mpi_waitall_' /programs/nwchem-5.0/lib/LINUX/libnwpwlib.a(D3dB-mpi.o): In function `d3db_c_timereverse_': D3dB-mpi.F:(.text+0x5f1): undefined reference to `mpi_irecv_' D3dB-mpi.F:(.text+0x686): undefined reference to`mpi_send_' D3dB-mpi.F:(.text+0x6ba): undefined reference to `mpi_waitall_' /programs/nwchem-5.0/lib/LINUX/libnwpwlib.a(D3dB-mpi.o): In function `d3db_c_transpose_ijk_': D3dB-mpi.F:(.text+0xa15): undefined reference to `mpi_irecv_' D3dB-mpi.F:(.text+0xac4): undefined reference to `mpi_send_' D3dB-mpi.F:(.text+0xb00): undefined reference to `mpi_waitall_' /programs/nwchem-5.0/lib/LINUX/libnwpwlib.a(D3dB-mpi.o): In function `d3db_t_transpose_ijk_': D3dB-mpi.F:(.text+0xed3): undefined reference to `mpi_irecv_' D3dB-mpi.F:(.text+0xf8b): undefined reference to `mpi_send_' D3dB-mpi.F:(.text+0xfcb): undefined reference to `mpi_waitall_' /programs/nwchem-5.0/lib/LINUX/libnwpwlib.a(D3dB-mpi.o): In function `d3db_c_ptranspose1_jk_': D3dB-mpi.F:(.text+0x133a): undefined reference to `mpi_irecv_' D3dB-mpi.F:(.text+0x13d9): undefined reference to `mpi_send_' D3dB-mpi.F:(.text+0x1416): undefined reference to `mpi_waitall_' /programs/nwchem-5.0/lib/LINUX/libnwpwlib.a(D3dB-mpi.o): In function `d3db_c_ptranspose2_jk_': D3dB-mpi.F:(.text+0x1696): undefined reference to `mpi_irecv_' D3dB-mpi.F:(.text+0x1735): undefined reference to `mpi_send_' D3dB-mpi.F:(.text+0x1772): undefined reference to `mpi_waitall_' /programs/nwchem-5.0/lib/LINUX/libnwpwlib.a(D3dB-mpi.o): In function `d3db_c_ptranspose_ijk_': D3dB-mpi.F:(.text+0x1a1f): undefined reference to `mpi_irecv_' D3dB-mpi.F:(.text+0x1ac4): undefined reference to `mpi_send_' D3dB-mpi.F:(.text+0x1afd): undefined reference to `mpi_waitall_' /programs/nwchem-5.0/lib/LINUX/libnwpwlib.a(D3dB-mpi.o): In function `balance_c_balance_start_': D3dB-mpi.F:(.text+0x1c96): undefined reference to `mpi_isend_' D3dB-mpi.F:(.text+0x1da8): undefined reference to `mpi_irecv_' /programs/nwchem-5.0/lib/LINUX/libnwpwlib.a(D3dB-mpi.o): In function `balance_c_balance_end_': D3dB-mpi.F:(.text+0x1e57): undefined referenceto `mpi_waitall_' /programs/nwchem-5.0/lib/LINUX/libnwpwlib.a(D3dB-mpi.o): In function `balance_c_unbalance_start_': D3dB-mpi.F:(.text+0x1f8a): undefined reference to `mpi_irecv_' D3dB-mpi.F:(.text+0x209c): undefined reference to `mpi_isend_' /programs/nwchem-5.0/lib/LINUX/libnwpwlib.a(D3dB-mpi.o): In function `balance_c_unbalance_end_': D3dB-mpi.F:(.text+0x214b): undefined reference to `mpi_waitall_' /programs/nwchem-5.0/lib/LINUX/libnwpwlib.a(D3dB-mpi.o): In function `d3db_c_ptranspose1_jk_start_': D3dB-mpi.F:(.text+0x22f6): undefined reference to `mpi_irecv_' D3dB-mpi.F:(.text+0x23ba): undefined reference to `mpi_isend_' /programs/nwchem-5.0/lib/LINUX/libnwpwlib.a(D3dB-mpi.o): In function `d3db_c_ptranspose1_jk_end_': D3dB-mpi.F:(.text+0x2460): undefined reference to `mpi_waitall_' /programs/nwchem-5.0/lib/LINUX/libnwpwlib.a(D3dB-mpi.o): In function `d3db_c_ptranspose2_jk_start_': D3dB-mpi.F:(.text+0x2678): undefinedreference to `mpi_irecv_' D3dB-mpi.F:(.text+0x273c): undefined reference to `mpi_isend_' /programs/nwchem-5.0/lib/LINUX/libnwpwlib.a(D3dB-mpi.o): In function `d3db_c_ptranspose2_jk_end_': D3dB-mpi.F:(.text+0x27e2): undefined reference to `mpi_waitall_' /programs/nwchem-5.0/lib/LINUX/libnwpwlib.a(D3dB-mpi.o): In function `d3db_c_ptranspose_ijk_start_': D3dB-mpi.F:(.text+0x2a1b): undefined reference to `mpi_irecv_' D3dB-mpi.F:(.text+0x2aed): undefined reference to `mpi_isend_' /programs/nwchem-5.0/lib/LINUX/libnwpwlib.a(D3dB-mpi.o): In function `d3db_c_ptranspose_ijk_end_': D3dB-mpi.F:(.text+0x2b9b): undefined reference to `mpi_waitall_' /programs/nwchem-5.0/lib/LINUX/libnwpwlib.a(D3dB-mpi.o): In function `d3db_c_timereverse_start_': D3dB-mpi.F:(.text+0x2e69): undefined reference to `mpi_irecv_' D3dB-mpi.F:(.text+0x2f2d): undefined reference to `mpi_isend_' /programs/nwchem-5.0/lib/LINUX/libnwpwlib.a(D3dB-mpi.o): In function`d3db_c_timereverse_end_': D3dB-mpi.F:(.text+0x2fd7): undefined reference to `mpi_waitall_' make: *** [all] Error 1 Command exited with non-zero status 2 943.19user 179.62system 19:35.64elapsed 95%CPU (0avgtext+0avgdata 0maxresident)k 0inputs+0outputs (411major+48303738minor)pagefaults 0swaps ----- ----C0F4E14AC69A4F127C5CB070DA22D8D5 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: 8bit Dear NWChem Users  and Dunyou Wang,

Please so sorry!

I forget to put the enviromental variables

in my last e-mail.

They are:

export USE_MPI=y
export USE_MPIF=y
export LIBMPI="-llamf77mpi -lmpi -llam -lpthread"
export MPI_LIB=/usr/local/lam/lib
export MPI_INCLUDE=/usr/local/lam/include
export LARGE_FILES=TRUE
export TCGRSH=/usr/bin/ssh
export NWCHEM_TOP=/programs/nwchem-5.0
export NWCHEM_TARGET=LINUX
export NWCHEM_MODULES=all

If set USE_MPIF=y, can it does generate this error ?

But, If I don't set USE_MPIF=y, will work the NWPW module

in a serial mode?

Best Regards,

Sidney R. Santana.

Please see below.
-----------------

Dear NWChem Users,

Please could you help me ?

I am trying to build the NWChem 5.0 binaries in a

Intel Core 2 Duo computer with Debian GNU/Linux 4.0,

Inter Compilers (ifort, icc), and Global Arrays 4.0.7.

The MPI options are enabled. I am using LAM MPI 7.0.6.

The compiling step is running fine !!!

But, the linking process stop pointing an error "undefine reference" to the D3dB-mpi.F file,

located in $NWCHEM_TOP/src/nwpw/nwpwlib/D3dB directory. Please see bellow.

Thanks for any help !

Best Regards,

Sidney R. Santana
----

---Linking Error Message---
ifort -align -O3 -tpp7 -mp1 -w -g -vec_report3 -g -Wl,--export-dynamic -L/programs/nwchem-5.0/lib/LINUX -L/programs/nwchem-5.0/src/tools/lib/LINUX  -o /programs/nwchem-5.0/bin/LINUX/nwchem nwchem.o stubs.o -lnwctask -lccsd -lmcscf -lselci -lmp2 -lmoints -lstepper -ldriver -ldftgrad -lnwdft -lgradients -lcphf -lesp -lddscf -lguess -lhessian -lvib -lnwcutil -lrimp2 -lproperty -lnwints -lprepar -lnwmd -lnwpw -lpaw -lpspw -lband -lnwpwlib -lcafe -lspace -lanalyze -lqhop -lpfft -ldplot -ldrdy -lvscf -lqmmm -lqmd -letrans -lpspw -ltddft -ltce -lbq -lcons -lperfm -lneb -lnwcutil -lpario -lglobal -lma -lpeigs -lperfm -lcons -lbq -lnwcutil -llapack  -lblas -llapack  -lblas  -larmci -L/usr/local/lam/lib  -ltcgmsg-mpi -llamf77mpi -lmpi -llam -lpthread   -lsvml
/programs/nwchem-5.0/lib/LINUX/libnwpwlib.a(D3dB-mpi.o): In function `d3db_c_transpose_jk_':
D3dB-mpi.F:(.text+0x254): undefined reference to `mpi_irecv_'
D3dB-mpi.F:(.text+0x2f5): undefined reference to `mpi_send_'
D3dB-mpi.F:(.text+0x32e): undefined reference to `mpi_waitall_'
/programs/nwchem-5.0/lib/LINUX/libnwpwlib.a(D3dB-mpi.o): In function `d3db_c_timereverse_':
D3dB-mpi.F:(.text+0x5f1): undefined reference to `mpi_irecv_'
D3dB-mpi.F:(.text+0x686): undefined reference to `mpi_send_'
D3dB-mpi.F:(.text+0x6ba): undefined reference to `mpi_waitall_'
/programs/nwchem-5.0/lib/LINUX/libnwpwlib.a(D3dB-mpi.o): In function `d3db_c_transpose_ijk_':
D3dB-mpi.F:(.text+0xa15): undefined reference to `mpi_irecv_'
D3dB-mpi.F:(.text+0xac4): undefined reference to `mpi_send_'
D3dB-mpi.F:(.text+0xb00): undefined reference to `mpi_waitall_'
/programs/nwchem-5.0/lib/LINUX/libnwpwlib.a(D3dB-mpi.o): In function `d3db_t_transpose_ijk_':
D3dB-mpi.F:(.text+0xed3): undefined reference to `mpi_irecv_'
D3dB-mpi.F:(.text+0xf8b): undefined reference to `mpi_send_'
D3dB-mpi.F:(.text+0xfcb): undefined reference to `mpi_waitall_'
/programs/nwchem-5.0/lib/LINUX/libnwpwlib.a(D3dB-mpi.o): In function `d3db_c_ptranspose1_jk_':
D3dB-mpi.F:(.text+0x133a): undefined reference to `mpi_irecv_'
D3dB-mpi.F:(.text+0x13d9): undefined reference to `mpi_send_'
D3dB-mpi.F:(.text+0x1416): undefined reference to `mpi_waitall_'
/programs/nwchem-5.0/lib/LINUX/libnwpwlib.a(D3dB-mpi.o): In function `d3db_c_ptranspose2_jk_':
D3dB-mpi.F:(.text+0x1696): undefined reference to `mpi_irecv_'
D3dB-mpi.F:(.text+0x1735): undefined reference to `mpi_send_'
D3dB-mpi.F:(.text+0x1772): undefined reference to `mpi_waitall_'
/programs/nwchem-5.0/lib/LINUX/libnwpwlib.a(D3dB-mpi.o): In function `d3db_c_ptranspose_ijk_':
D3dB-mpi.F:(.text+0x1a1f): undefined reference to `mpi_irecv_'
D3dB-mpi.F:(.text+0x1ac4): undefined reference to `mpi_send_'
D3dB-mpi.F:(.text+0x1afd): undefined reference to `mpi_waitall_'
/programs/nwchem-5.0/lib/LINUX/libnwpwlib.a(D3dB-mpi.o): In function `balance_c_balance_start_':
D3dB-mpi.F:(.text+0x1c96): undefined reference to `mpi_isend_'
D3dB-mpi.F:(.text+0x1da8): undefined reference to `mpi_irecv_'
/programs/nwchem-5.0/lib/LINUX/libnwpwlib.a(D3dB-mpi.o): In function `balance_c_balance_end_':
D3dB-mpi.F:(.text+0x1e57): undefined reference to `mpi_waitall_'
/programs/nwchem-5.0/lib/LINUX/libnwpwlib.a(D3dB-mpi.o): In function `balance_c_unbalance_start_':
D3dB-mpi.F:(.text+0x1f8a): undefined reference to `mpi_irecv_'
D3dB-mpi.F:(.text+0x209c): undefined reference to `mpi_isend_'
/programs/nwchem-5.0/lib/LINUX/libnwpwlib.a(D3dB-mpi.o): In function `balance_c_unbalance_end_':
D3dB-mpi.F:(.text+0x214b): undefined reference to `mpi_waitall_'
/programs/nwchem-5.0/lib/LINUX/libnwpwlib.a(D3dB-mpi.o): In function `d3db_c_ptranspose1_jk_start_':
D3dB-mpi.F:(.text+0x22f6): undefined reference to `mpi_irecv_'
D3dB-mpi.F:(.text+0x23ba): undefined reference to `mpi_isend_'
/programs/nwchem-5.0/lib/LINUX/libnwpwlib.a(D3dB-mpi.o): In function `d3db_c_ptranspose1_jk_end_':
D3dB-mpi.F:(.text+0x2460): undefined reference to `mpi_waitall_'
/programs/nwchem-5.0/lib/LINUX/libnwpwlib.a(D3dB-mpi.o): In function `d3db_c_ptranspose2_jk_start_':
D3dB-mpi.F:(.text+0x2678): undefined reference to `mpi_irecv_'
D3dB-mpi.F:(.text+0x273c): undefined reference to `mpi_isend_'
/programs/nwchem-5.0/lib/LINUX/libnwpwlib.a(D3dB-mpi.o): In function `d3db_c_ptranspose2_jk_end_':
D3dB-mpi.F:(.text+0x27e2): undefined reference to `mpi_waitall_'
/programs/nwchem-5.0/lib/LINUX/libnwpwlib.a(D3dB-mpi.o): In function `d3db_c_ptranspose_ijk_start_':
D3dB-mpi.F:(.text+0x2a1b): undefined reference to `mpi_irecv_'
D3dB-mpi.F:(.text+0x2aed): undefined reference to `mpi_isend_'
/programs/nwchem-5.0/lib/LINUX/libnwpwlib.a(D3dB-mpi.o): In function `d3db_c_ptranspose_ijk_end_':
D3dB-mpi.F:(.text+0x2b9b): undefined reference to `mpi_waitall_'
/programs/nwchem-5.0/lib/LINUX/libnwpwlib.a(D3dB-mpi.o): In function `d3db_c_timereverse_start_':
D3dB-mpi.F:(.text+0x2e69): undefined reference to `mpi_irecv_'
D3dB-mpi.F:(.text+0x2f2d): undefined reference to `mpi_isend_'
/programs/nwchem-5.0/lib/LINUX/libnwpwlib.a(D3dB-mpi.o): In function `d3db_c_timereverse_end_':
D3dB-mpi.F:(.text+0x2fd7): undefined reference to `mpi_waitall_'
make: *** [all] Error 1
Command exited with non-zero status 2
943.19user 179.62system 19:35.64elapsed 95%CPU (0avgtext+0avgdata 0maxresident)k
0inputs+0outputs (411major+48303738minor)pagefaults 0swaps
-----

----C0F4E14AC69A4F127C5CB070DA22D8D5--