I have even run some minimization and heating jobs using pmemd.cuda and
they were completed fine.
On Thu, Jan 23, 2020 at 3:38 PM Sruthi Sudhakar <
sruthisudhakarraji.gmail.com> wrote:
> the result of which pmemd.cuda is :
> /apps/amber18/bin/pmemd.cuda
>
> On Thu, Jan 23, 2020 at 3:03 PM Elvis Martis <elvis_bcp.elvismartis.in>
> wrote:
>
>> Is the serial version for cuda also installed??
>> The error says CUDA_HOME is not set and the serial cuda installation will
>> fail because of the same error.
>> What is the output you get after typing “which pmemd.cuda” ? ( without
>> quotes)
>> On Thursday, January 23, 2020, Sruthi Sudhakar <
>> sruthisudhakarraji.gmail.com>
>> wrote:
>>
>> > But Serial version is already installed.
>> >
>> > On Thu, 23 Jan 2020 at 1:36 PM, Elvis Martis <elvis_bcp.elvismartis.in>
>> > wrote:
>> >
>> > > You will have to define CUDA_HOME as the error says. Install CUDA
>> serial
>> > > first
>> > > ./configure -cuda gnu
>> > > On Thursday, January 23, 2020, Sruthi Sudhakar <
>> > > sruthisudhakarraji.gmail.com>
>> > > wrote:
>> > >
>> > > > Respected group members,
>> > > >
>> > > > Previously I have written a mail regarding the installation of GPU
>> > > > accelerated version of AMBER and was suggested to first do the
>> single
>> > gpu
>> > > > installation at first. That installation was successful and jobs are
>> > > > running smoothly using pmemd.cuda. But now we want to do the
>> parallel
>> > > > installation as well. Should we begin the installation from the
>> > beginning
>> > > > or just follow the next step from the manual, that is begin from
>> > > >
>> > > > ./configure -cuda -mpi -gnu
>> > > > When I continued with this step , I got the following error message:
>> > > > Error: CUDA_HOME is not set. This must point to your NVIDIA tools
>> > > > installation
>> > > > Configure failed due to the errors above!
>> > > > Please suggest how to proceed further.
>> > > >
>> > > >
>> > > > Thank you
>> > > > _______________________________________________
>> > > > AMBER mailing list
>> > > > AMBER.ambermd.org
>> > > > http://lists.ambermd.org/mailman/listinfo/amber
>> > > >
>> > >
>> > >
>> > > --
>> > > Best Regards
>> > > Elvis Martis
>> > > Mumbai.
>> > > _______________________________________________
>> > > AMBER mailing list
>> > > AMBER.ambermd.org
>> > > http://lists.ambermd.org/mailman/listinfo/amber
>> > >
>> > _______________________________________________
>> > AMBER mailing list
>> > AMBER.ambermd.org
>> > http://lists.ambermd.org/mailman/listinfo/amber
>> >
>>
>>
>> --
>> Best Regards
>> Elvis Martis
>> Mumbai.
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
>
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Received on Thu Jan 23 2020 - 02:00:03 PST
