[QE-users] Regarding upgradation of Quantum-esspresso.

[Giuseppe Mattioli]

This is not a code error but a system error. System errors often  
depend on memory shortage, but it is impossible to help you if you  
don't provide information about your calculation (input/relevant part  
of the output/available resources/ ...).
HTH
Giuseppe

Quoting chethanv Research Scholar <chethanv at physics.uni-mysore.ac.in>:

> Yea now I have installed Quantum espresso 7.1 but when i try to do pw.x
> calculation the code stops with the following message
>
> [admin123-MS-7C37:159306] *** An error occurred in MPI_Comm_free
> [admin123-MS-7C37:159306] *** reported by process [2278227969,2]
> [admin123-MS-7C37:159306] *** on communicator MPI_COMM_WORLD
> [admin123-MS-7C37:159306] *** MPI_ERR_COMM: invalid communicator
> [admin123-MS-7C37:159306] *** MPI_ERRORS_ARE_FATAL (processes in this
> communicator will now abort,
> [admin123-MS-7C37:159306] ***    and potentially your MPI job)
> [admin123-MS-7C37:159298] 2 more processes have sent help message
> help-mpi-errors.txt / mpi_errors_are_fatal
> [admin123-MS-7C37:159298] Set MCA parameter "orte_base_help_aggregate" to 0
> to see all help / error messages
>
>
> with best regards,
> Chethan V
> Research scholar
> University of Mysore
>
>
> On Fri, May 5, 2023 at 6:15 PM Giuseppe Mattioli <
> giuseppe.mattioli at ism.cnr.it> wrote:
>
>>
>> Dear Chethan V
>> Try to use the full path to QE 7.2 when you launch pw.x (or cp.x).
>> Something similar to
>>
>> mpiexec -n 32 /opt/share/sw_inst/gcc-10.2.1/QE-7.2/bin/pw.x -in
>> yourinput.in > youroutput.out
>>
>> HTH
>> Giuseppe
>>
>>
>>
>> Quoting chethanv Research Scholar <chethanv at physics.uni-mysore.ac.in>:
>>
>> > Thank you for your suggestion. I have already tried installing qe7.2 but
>> > even after installation the  program is running with qe 6.6 only so how
>> to
>> > resolve this issue.
>> >
>> >
>> >
>> > with best regards,
>> > Chethan V
>> > Research scholar
>> > University of Mysore
>> >
>> > On Fri, May 5, 2023 at 4:21 PM Giuseppe Mattioli <
>> > giuseppe.mattioli at ism.cnr.it> wrote:
>> >
>> >>
>> >> Dear User (please sign always your posts to this forum with name and
>> >> affiliation)
>> >> There is no such thing as an "upgrade" of Quantum ESPRESSO. You can
>> >> simply download and install QE 7.2.
>> >> HTH
>> >> Giuseppe
>> >>
>> >> Quoting chethanv Research Scholar <chethanv at physics.uni-mysore.ac.in>:
>> >>
>> >> > Respected sir,
>> >> >  I am already using Quantum espresso 6.6 in my workstation. Now i
>> want to
>> >> > upgrade to the latest version i.e 7.2 but i dont no how to upgrade it.
>> >>
>> >>
>> >>
>> >> GIUSEPPE MATTIOLI
>> >> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>> >> Via Salaria Km 29,300 - C.P. 10
>> >> I-00015 - Monterotondo Scalo (RM)
>> >> Mob (*preferred*) +39 373 7305625
>> >> Tel + 39 06 90672342 - Fax +39 06 90672316
>> >> E-mail: <giuseppe.mattioli at ism.cnr.it>
>> >>
>> >> _______________________________________________
>> >> The Quantum ESPRESSO community stands by the Ukrainian
>> >> people and expresses its concerns about the devastating
>> >> effects that the Russian military offensive has on their
>> >> country and on the free and peaceful scientific, cultural,
>> >> and economic cooperation amongst peoples
>> >> _______________________________________________
>> >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> >> users mailing list users at lists.quantum-espresso.org
>> >> https://lists.quantum-espresso.org/mailman/listinfo/users
>> >>
>>
>>
>>
>> GIUSEPPE MATTIOLI
>> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>> Via Salaria Km 29,300 - C.P. 10
>> I-00015 - Monterotondo Scalo (RM)
>> Mob (*preferred*) +39 373 7305625
>> Tel + 39 06 90672342 - Fax +39 06 90672316
>> E-mail: <giuseppe.mattioli at ism.cnr.it>
>>
>> _______________________________________________
>> The Quantum ESPRESSO community stands by the Ukrainian
>> people and expresses its concerns about the devastating
>> effects that the Russian military offensive has on their
>> country and on the free and peaceful scientific, cultural,
>> and economic cooperation amongst peoples
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>