From owner-chemistry@ccl.net Sun Dec 11 10:53:01 2016 From: "Mahmoud MIRZAEI mahzaei ~ gmail.com" To: CCL Subject: CCL: Problem in Parallel ORCA running Message-Id: <-52560-161211104922-20807-uIRtoBg774h50NCzQCDPeA+*+server.ccl.net> X-Original-From: Mahmoud MIRZAEI Content-Type: multipart/alternative; boundary=94eb2c07e998f891ca054363ed1f Date: Sun, 11 Dec 2016 16:49:16 +0100 MIME-Version: 1.0 Sent to CCL by: Mahmoud MIRZAEI [mahzaei-*-gmail.com] --94eb2c07e998f891ca054363ed1f Content-Type: text/plain; charset=UTF-8 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 =========== Let me say that I have already installed OpenMPI May someone kindly help me in this case. Thanks. Mahmoud --94eb2c07e998f891ca054363ed1f Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dears,

I have tried every po= ssibilty 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

<= 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




--94eb2c07e998f891ca054363ed1f-- From owner-chemistry@ccl.net Sun Dec 11 12:36:00 2016 From: "Elvis Martis elvis_bcp[]elvismartis.in" To: CCL Subject: CCL: Problem in Parallel ORCA running Message-Id: <-52561-161211121756-17927-NTUNpc5PjXoJlHlL7cdmaA * server.ccl.net> X-Original-From: Elvis Martis Content-Type: multipart/alternative; boundary=94eb2c06e5f8a82a070543652aca Date: Sun, 11 Dec 2016 22:47:29 +0530 MIME-Version: 1.0 Sent to CCL by: Elvis Martis [elvis_bcp|-|elvismartis.in] --94eb2c06e5f8a82a070543652aca Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Are the environments for openMPI correctly pointing to the MPI libraries 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 > > > > > --94eb2c06e5f8a82a070543652aca Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Are the environments for openMPI correctly pointing to th= e MPI libraries for ORCA to where to search them?

Regards

Elvis Martis=C2=A0=C2=A0=C2=A0Ph.D. Student, Bombay College of Pharmacy
3D"photo"Email:=C2=A0elvis_bcp##elvismart= is.in
Website:=C2=A0http://www.elvis= martis.in
group website:=C2=A0http://www.profecc= outinho.net.in/
= Address:=C2=A0
=E2=80=8B
=C2=A0Kalina, Santa Cruz [E]
=E2=80= =8B, Mumbai, 400 098, INDIA=E2=80=8B

Alt.= e-mail:=C2=A0emartis12##live.com=

<= /div>

On 11 December 2016 at 21:19, Mahmoud MIRZAE= I mahzaei ~ gmail.com &l= t;owner-chemis= try##ccl.net> wrote:
Dears,

I have tried every possibilt= y to solve the problem in running Parallel ORCA, but faild! this is the res= ult:

ERROR

<= p>---------------------------------------------------------------= -----------

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.
Mah= moud





--94eb2c06e5f8a82a070543652aca-- From owner-chemistry@ccl.net Sun Dec 11 14:33:00 2016 From: "Brian Skinn bskinn]*[alum.mit.edu" To: CCL Subject: CCL: Problem in Parallel ORCA running Message-Id: <-52562-161211130337-30301-E9O266xzYOANkHnwB4ppQg::server.ccl.net> X-Original-From: Brian Skinn Content-Type: multipart/alternative; boundary=001a11441990123d18054365ce9b Date: Sun, 11 Dec 2016 13:03:11 -0500 MIME-Version: 1.0 Sent to CCL by: Brian Skinn [bskinn_+_alum.mit.edu] --001a11441990123d18054365ce9b Content-Type: text/plain; charset=UTF-8 You must provide the full path to the orca executable when you run ORCA in parallel, e.g.: user:+:cmc# /path/to/orca basename.inp > basename.out -Brian On Sun, Dec 11, 2016 at 10:49 AM, 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 > =========== > > Let me say that I have already installed OpenMPI > > May someone kindly help me in this case. > > Thanks. > Mahmoud > > > > > --001a11441990123d18054365ce9b Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
You must provide the full path to the orca executable when= you run ORCA in parallel, e.g.:

user:+:cmc# /path/to/orca= basename.inp > basename.out

-Brian
=

On Sun, Dec 11, 2= 016 at 10:49 AM, Mahmoud MIRZAEI mahzaei ~ gma= il.com <owner-chemistry:+:ccl.net> wrote:
Dears,

I have tried every possibilty to solve the problem in running Parallel O= RCA, 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.

------------------------------------------------------------<= 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.
Mah= moud





--001a11441990123d18054365ce9b-- From owner-chemistry@ccl.net Sun Dec 11 15:08:00 2016 From: "Mahmoud MIRZAEI mahzaei[]gmail.com" To: CCL Subject: CCL: Problem in Parallel ORCA running Message-Id: <-52563-161211135053-5009-ycqO2wT5vcc0PZbs5dROOQ]*[server.ccl.net> X-Original-From: Mahmoud MIRZAEI Content-Type: multipart/alternative; boundary=94eb2c07d4d423526b05436677f3 Date: Sun, 11 Dec 2016 19:50:47 +0100 MIME-Version: 1.0 Sent to CCL by: Mahmoud MIRZAEI [mahzaei(0)gmail.com] --94eb2c07d4d423526b05436677f3 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable 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/a\ccl.net> wrote: > Are the environments for openMPI correctly pointing to the MPI libraries > 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 >> >> >> >> >> > --94eb2c07d4d423526b05436677f3 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Dear Elvis,

I am using Ubunt= u, 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[]elvisma= rtis.in <owner-chemistry/a\ccl.net> wrote:
Are the environments for openMPI= correctly pointing to the MPI libraries for ORCA to where to search them?<= /div>

<= div dir=3D"ltr">
Regards
= <= br>Elvis Martis=C2=A0=C2=A0=C2=A0Ph.D. S= tudent, Bombay College of Pharmacy
3D"photo"Email:=C2=A0elvis_bcp---elvismartis.in<= /a>
Website:<= a style=3D"color:rgb(78,75,76);font-size:12px;text-decoration:none" href=3D= "http://www.elvismartis.in/" target=3D"_blank">=C2=A0http://www.elvism= artis.in
group website:=C2=A0http://www.pr= ofeccoutinho.net.in/
Address:=C2=A0
=E2=80=8B
=C2=A0Kalina, Santa Cruz [E]
= =E2=80=8B, Mumbai, 400 098, INDIA=E2=80=8B

Alt. e-mail:=C2=A0emartis12-= --live.com

=

On 11 December 2016 at 21:19, Mahmoud MIRZAE= I mahzaei ~ gmail.com <owner-chemistry---ccl.net> wrote:
Dears,

I have tried every p= ossibilty 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.

------------------------------------------------------------<= 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




<= /div>


--94eb2c07d4d423526b05436677f3-- From owner-chemistry@ccl.net Sun Dec 11 20:02:00 2016 From: "Henrique C. S. Junior henriquecsj{:}gmail.com" To: CCL Subject: CCL: Problem in Parallel ORCA running Message-Id: <-52564-161211173909-31562-IPUrcPX1zbe9RV7CQp3dhQ/./server.ccl.net> X-Original-From: "Henrique C. S. Junior" Content-Type: multipart/alternative; boundary=001a114097b823cfd4054369a729 Date: Sun, 11 Dec 2016 20:38:17 -0200 MIME-Version: 1.0 Sent to CCL by: "Henrique C. S. Junior" [henriquecsj[A]gmail.com] --001a114097b823cfd4054369a729 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable 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 libraries >> 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 >>> >>> >>> >>> >>> >> > --=20 *Henrique C. S. Junior* Qu=C3=ADmico Industrial - UFRRJ Mestre em Qu=C3=ADmica Inorg=C3=A2nica - UFRRJ Centro de Processamento de Dados - PMP --001a114097b823cfd4054369a729 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
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 y= outube video (sorry the audio is in Portuguese,=C2=A0but the commands shoul= d=C2=A0work anyway):
https://youtu.be/a= Iev6DKIno0

2016-12-11 16:50 GMT-02:00 Mahmoud MIRZAEI mahzaei[]gmail.com <owner-chemistry,ccl.net= >:
Dear E= lvis,

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

the command MPIRUN works,= but ORCA does not work!

Bests,
Mahmoud<= /div>



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

Regards

Elvis Martis=C2=A0=C2=A0=C2=A0P= h.D. Student, Bombay College of Pharm= acy
3D"photo"Email:=C2=A0elvis_bcp---elvismartis.in=
Website:=C2=A0http://www.elvismartis.in
group website:=C2=A0http://www.profeccout<= wbr>inho.net.in/
Address:=C2=A0
=E2=80=8B
=C2=A0Kalina, Santa Cruz [E]
=E2= =80=8B, Mumbai, 400 098, INDIA=E2=80=8B

A= lt. e-mail:=C2=A0emartis12---l= ive.com


On 11 December 2016 = at 21:19, Mahmoud MIRZAEI mahzaei ~ gmail.com <owner-chemistry---ccl.net> wr= ote:
Dears,

<= div>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.

------------------------------------------------------------<= 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









--
Henrique C. S. Junior
Qu=C3=ADmico Industrial= - UFRRJ
Mestre em Qu=C3=ADmica Inorg= =C3=A2nica - UFRRJ
Centro de Processamento de Dados - PMP
--001a114097b823cfd4054369a729--