From owner-chemistry@ccl.net Mon Dec 12 08:24:00 2016 From: "Mahmoud MIRZAEI mahzaei{}gmail.com" To: CCL Subject: CCL: Problem in Parallel ORCA running Message-Id: <-52565-161212013102-8949-m0iGVTYfSTb7Uzo2UvYANw^-^server.ccl.net> X-Original-From: Mahmoud MIRZAEI Content-Type: multipart/alternative; boundary=94eb2c07d4d40d0b7b0543703f2a Date: Mon, 12 Dec 2016 07:30:56 +0100 MIME-Version: 1.0 Sent to CCL by: Mahmoud MIRZAEI [mahzaei!A!gmail.com] --94eb2c07d4d40d0b7b0543703f2a Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Henrique, Thank you very much for your help. Now it is Done! Regards, Mahmoud :) On Sun, Dec 11, 2016 at 11:38 PM, Henrique C. S. Junior henriquecsj{:} gmail.com wrote: > Hi, Mahmoud, In Ubuntu 16.04 and 16.10 the openMPI version has changed to > one that does not work as it is with ORCA 3.0.3. You need to do a little > tweak creating a couple of symbolic links. > Take a look at this youtube video (sorry the audio is in Portuguese, but > the commands should work anyway): > https://youtu.be/aIev6DKIno0 > > 2016-12-11 16:50 GMT-02:00 Mahmoud MIRZAEI mahzaei[]gmail.com < > owner-chemistry]*[ccl.net>: > >> Dear Elvis, >> >> I am using Ubuntu, and the routs for openmpi are defined in bashrc.! >> >> the command MPIRUN works, but ORCA does not work! >> >> Bests, >> Mahmoud >> >> >> >> On Sun, Dec 11, 2016 at 6:17 PM, Elvis Martis elvis_bcp[]elvismartis.in = < >> owner-chemistry+/-ccl.net> wrote: >> >>> Are the environments for openMPI correctly pointing to the MPI librarie= s >>> for ORCA to where to search them? >>> >>> Regards >>> >>> *Elvis Martis* Ph.D. Student, Bombay College of Pharmacy >>> [image: photo] Email: elvis_bcp---elvismartis.in >>> >>> Website: http://www.elvismartis.in >>> group website: http://www.profeccoutinho.net.in/ >>> Address: >>> =E2=80=8B >>> Kalina, Santa Cruz [E] >>> =E2=80=8B, Mumbai, 400 098, INDIA=E2=80=8B >>> >>> Alt. e-mail: emartis12---live.com >>> >>> >>> >>> On 11 December 2016 at 21:19, Mahmoud MIRZAEI mahzaei ~ gmail.com < >>> owner-chemistry---ccl.net> wrote: >>> >>>> Dears, >>>> >>>> I have tried every possibilty to solve the problem in running Parallel >>>> ORCA, but faild! this is the result: >>>> >>>> ERROR >>>> >>>> ------------------------------------------------------------ >>>> -------------- >>>> >>>> mpirun was unable to launch the specified application as it could not >>>> access >>>> >>>> or execute an executable: >>>> >>>> Executable: /orca_gtoint_mpi >>>> >>>> Node: cmc >>>> >>>> while attempting to start process rank 0. >>>> >>>> ------------------------------------------------------------ >>>> -------------- >>>> >>>> 4 total processes failed to start >>>> >>>> ORCA finished by error termination in ORCA_GTOInt >>>> =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D >>>> >>>> Let me say that I have already installed OpenMPI >>>> >>>> May someone kindly help me in this case. >>>> >>>> Thanks. >>>> Mahmoud >>>> >>>> >>>> >>>> >>>> >>> >> > > > -- > *Henrique C. S. Junior* > Qu=C3=ADmico Industrial - UFRRJ > Mestre em Qu=C3=ADmica Inorg=C3=A2nica - UFRRJ > Centro de Processamento de Dados - PMP > --94eb2c07d4d40d0b7b0543703f2a Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Henrique,

Thank you ver= y much for your help.

Now it is Done!
Regards,
Mahmoud :)


On Sun, De= c 11, 2016 at 11:38 PM, Henrique C. S. Junior henriquecsj{:}gmail.com <owner-chemistry() ccl.net> = wrote:
Hi, Mahmoud, In Ubunt= u 16.04 and 16.10 the openMPI version has changed to one that does not work= as it is with ORCA 3.0.3. You need to do a little tweak creating a couple = of symbolic links.
Take a look at this youtube video (sorry the audio is i= n Portuguese,=C2=A0but the commands should=C2=A0work anyway):

2016-12-11 16:50 GMT-02:00 Mahmoud MIRZAEI mahzaei[]gmail.com <owner-chemistry]*[ccl.n= et>:
Dear Elvis,

I am using Ubuntu, and the routs for openmpi are def= ined in bashrc.!

the command MPIRUN works, but ORC= A does not work!

Bests,
Mahmoud



On Sun, Dec 11, 2016 at 6:17 PM, Elvis Martis elvis_= bcp[]elvismartis.in= <owner-chemistry+/-ccl.net> wrote:
Are the environments for openMPI correc= tly pointing to the MPI libraries for ORCA to where to search them?

Regard= s
=
Elvis Martis=C2= =A0=C2=A0=C2=A0Ph.D. Student, Bombay College of Pharmacy
<= font face=3D"comic sans ms, sans-serif">3D"photo"Email:=C2=A0elvis_bcp---elvismartis.in
Website:=C2=A0http://www.elvismartis.in
group website:=C2=A0http://www.profeccoutinho.net.in/
Address:=C2=A0
=E2=80=8B
=C2=A0K= alina, Santa Cruz [E]
=E2=80=8B, Mumbai, 400 0= 98, INDIA=E2=80=8B
Alt. e-mail:=C2=A0emartis12---live.com

<= /div>

On 11 December 2016 at 21:19, M= ahmoud MIRZAEI mahzaei ~ gma= il.com <owner-chemistry---ccl.net> wrote:
Dears,

I have = tried every possibilty to solve the problem in running Parallel ORCA, but f= aild! this is the result:

ERROR

-----------------------------------------------= ---------------------------

mpirun was unable to launch the specified application as it could = not access

or execute an executable:

Executable: /orca_gtoint_mpi

Node: cmc

while attempting to start process rank 0.

------------------------------------------------------------<= wbr>--------------

4 total processes failed to start

ORCA finished by error termination in ORCA_GTOInt

<= span lang=3D"EN"> =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D

Let me say that I have already installed OpenMPI

May someone kindly help me in this case.

Thanks.
Mahmoud
<= span>









--
Henrique C. S. Junior
Qu=C3=ADmico Indus= trial - UFRRJ
Mestre em Qu=C3=ADmica In= org=C3=A2nica - UFRRJ
Centro de Processamento de Dados - PMP
<= /span>
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