Hi Feng,
Thank you for F90 code file, now Amber gets compiled with MPT, I did not
have to roll back the minor versions of Amber16 to fix nfe module issues.
-make.test serial and parallel works fine.
I would like to test my Amber16 install using mpi and SLURM queue
scripts, where can I find a sample input files to test Amber for
parallel jobs?
I'm a systems admin so my knowledge of Amber is very limited :)
I really appreciate all the help.
Regards
Sudhakar
On Feb/9/2017 10:09 AM, Feng Pan wrote:
> Hi, Sudhakar
>
> It seems that the nfe code has problem with the MPT, since Openmpi and
> mpich don't report these errors.
> But it is kind of weird that it said
> Common block member ‘mpi_bottom’ at (1) cannot be an EQUIVALENCE
> object in the pure procedure ‘f6_12_value’
> yet I don't use the variable mpi_bottom in nfe codes.
>
> I want to do tests on MPT but I don't have access to it and I didn't find a
> way to install it on google. Could you give me a way to use it to do tests?
> Thank you
>
> Best
> Feng
>
> On Wed, Feb 8, 2017 at 12:56 PM, Sudhakar Lakkaraju <slakkaraju.asc.edu>
> wrote:
>
>> AMBER16 gets compiled with OpenMPI 1.10.2 with gcc/6.1.0 on RHEL 7.3.
>>
>> MPT is an implementation of MPI on SGI ultraviolet machine.
>>
>> My gfortran --version
>> GNU Fortran (GCC) 6.1.0
>>
>> Is it possible to turn off "nfe" capability?
>>
>>
>>
>> On Feb/8/2017 9:42 AM, David Case wrote:
>>> On Wed, Feb 08, 2017, Sudhakar Lakkaraju wrote:
>>>> I'm trying to compile Amber16 with MPT/2.15 and GCC/6.1.0 on RHEL 7.3.
>>> I'm thinking that no one has ever tried this before, particularly on
>>> the recently-added "nfe" capability, which was added to Amber last
>>> July. Can you try an MPI implementation like mpich or openmpi (see
>>> $AMBERHOME/AmberTools/src/configure_mpich or configure_openmpi)?
>>>
>>> Can you say where the MPT implementation came from? (Is it a standard
>>> package on RHEL 7?) And, is your gfortran also at version 6.1.0?
>>>
>>> Note to other developers: this problem is in the pmemd version, not the
>> sander
>>> version.
>>>
>>>
>>>> Error: Common block member ‘mpi_status_ignore’ at (1) cannot be an
>>>> EQUIVALENCE object in the pure procedure ‘pythag’
>>>> nfe_colvar.F90:9994:7:
>>>>
>>>> use nfe_lib_mod
>>> ...dac
>>>
>>>
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>>
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>>
>
>
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Received on Thu Feb 16 2017 - 09:30:03 PST
