[molpro-user] Parallel Molpro 2002.6 on ALTIX 350

[Nick Wilson]

There are three options when building global arrays:
1. tcgmsg
2. mpi
3. tcgmsg wrappers to mpi

molpro requires either option 1 or 3. When using option 1 you will have 
libtcgmsg.a, with option 2 you will not have libtcgmsg.a and with option 
3 you will have libtcgmsg-mpi.a. From the unresolved symbols it would 
suggest that you have option 2.

To build global arrays on Altix with tcgmsg wrappers to mpi calls you 
version 3.4b and you should do:

  make TARGET=LINUX64 USE_MPI=yes FC=ifort CC=icc

and when you do "./configure -mpp" and it asks:

  Do wish to use tcgmsg, mpi, or myrinet? [mpi]

you should choose the default mpi then you should be OK. If you get 
undefined references to shmem routines such as shmalloc then you should 
add -lsma to the LIBS line in CONFIG.

Best wishes,
Nick Wilson


Ross Nobes wrote:
> Hi Jacek,
> 
> If you want to use the TCGMSG-based version of the GA, you will need to
> build with
> 
> make TARGET=LINUX64 CC=icc FC=ifort
> 
> Cheers,
> Ross
> 
> 
>>-----Original Message-----
>>From: owner-molpro-user at molpro1.chem.cf.ac.uk [mailto:owner-molpro-
>>user at molpro1.chem.cf.ac.uk] On Behalf Of Jacek Klos
>>Sent: 14 September 2005 17:28
>>To: molpro-user at molpro.net
>>Subject: [molpro-user] Parallel Molpro 2002.6 on ALTIX 350
>>
>>Dear Molpro users,
>>I am trying to install parallel version of molpro 2002.6
>>on SGI ALTIX 350 Itanium2 system with NUMAlink interconnect.
>>I use ifort 9 and icc 9 Intel compiler. I succesfully compiled
>>and linked serial version of Molpro, but I run into problems
>>with parallel version.
>>I am seeking advise on how  to properly compile Global Arrays
>>and link it with Molpro installation. If I compile GA
>>using TARGET=LINUX it compiles, but molpro linker fails
>>with a lot of unresolved symbols, for example:
>>IPO Error: unresolved : pbeginf_
>>         Referenced in libmolpro.a(mpputil.o)
>>IPO Error: unresolved : mitob_
>>         Referenced in libmolpro.a(mpputil.o)
>>         Referenced in libmolpro.a(globalop.o)
>>IPO Error: unresolved : pend_
>>         Referenced in libmolpro.a(mpputil.o)
>>IPO Error: unresolved : nodeid_
>>         Referenced in libmolpro.a(mpputil.o)
>>IPO Error: unresolved : nnodes_
>>         Referenced in libmolpro.a(mpputil.o)
>>IPO Error: unresolved : mdtob_
>>         Referenced in libmolpro.a(mpputil.o)
>>         Referenced in libmolpro.a(globalop.o)
>>         Referenced in libmolpro.a(getbs.o)
>>
>>/opt/GlobalArray3.3.3/g/lib/LINUX/libarmci.a(fence.o)(.text+0xaa1): In
>>function `ARMCI_Barrier':
>>: undefined reference to `SYNCH_'
>>/opt/GlobalArray3.3.3/g/lib/LINUX/libarmci.a(message.o)(.text+0x15a2):
> 
> In
> 
>>function `armci_msg_barrier':
>>_sbuf/message.c:377: undefined reference to `SYNCH_'
>>/opt/GlobalArray3.3.3/g/lib/LINUX/libarmci.a(message.o)(.text+0x15f2):
> 
> In
> 
>>function `armci_msg_me':
>>_sbuf/message.c:391: undefined reference to `NODEID_'
>>/opt/GlobalArray3.3.3/g/lib/LINUX/libarmci.a(message.o)(.text+0x1652):
> 
> In
> 
>>function `armci_msg_nproc':
>>_sbuf/message.c:405: undefined reference to `NNODES_'
>>/opt/GlobalArray3.3.3/g/lib/LINUX/libarmci.a(message.o)(.text+0x16b2):
> 
> In
> 
>>function `armci_timer':
>>_sbuf/message.c:419: undefined reference to `tcgtime_'
>>/opt/GlobalArray3.3.3/g/lib/LINUX/libarmci.a(message.o)(.text+0x1752):
> 
> In
> 
>>function `armci_msg_abort':
>>
>>and so on.
>>I think my GA installation is not full and I will be glad to hear from
>>experts in this matter.
>>Thank you in advance
>>Jacek
>>
>>Jacek A. Klos
>>---------------------------------
>>Quantum Chemistry Laboratory     |
>>Department of Chemistry          |
>>University of Warsaw             |
>>Pasteura 1 Street                |
>>02-093 Warsaw                    |
>>Poland                           |
>>(+4822)8220211 ext. 213          |
>>e-mail: jakl at tiger.chem.uw.edu.pl|
>>---------------------------------
> 
>