Dear User,
Any suggestions, anyone?
With regards
Dulal Mondal
On Tue, Nov 15, 2022 at 1:17 PM Dulal Mondal <
babunmondal.chem.kgpian.iitkgp.ac.in> wrote:
> Dear Prof. Case
>
> I have figured out what I was doing wrong. Upon thorough reading of the
> amber19 manual, I have seen that there is one option of "-intelmpi" instead
> of "-mpi" when we are using intel mpi library for the compilation.
> Additionally, the configuration directed us to use intel compiler instead
> of gnu compiler. I have made necessary changes and installed amber19 in our
> HPC cluster. During testing with 8 processors I have noticed there are some
> errors that I have attached below. Please help me to resolve the issue.
> First two files (12-37-13) are for test_amber_parallel. The last one is
> for test_at_parallel.
>
> Thanking You
> With Regards
>
> Dulal Mondal
>
> On Sun, Nov 13, 2022 at 6:52 PM Dulal Mondal <
> babunmondal.chem.kgpian.iitkgp.ac.in> wrote:
>
>> Dear Sir
>>
>> Thanks for the reply. I have another query about amber installation.
>> During the configuration of amber18(MPI version) using intel mpi I have
>> used the gnu compiler. My question is whether we have to use an intel
>> compiler instead of gnu or do the use of gnu compiler suffice our need?
>>
>> On Sat, Nov 12, 2022 at 8:43 PM David A Case <david.case.rutgers.edu>
>> wrote:
>>
>>> On Sat, Nov 12, 2022, Dulal Mondal via AMBER wrote:
>>>
>>> >I am trying to install amber18 with a parallel CPU. But I found the
>>> >following message after testing with export DO_PARALLEL="mpirun -np 8".
>>> >export DO_PARALLEL="mpirun -np 8"
>>> >"151 file comparisons passed
>>> >0 file comparisons failed (0 ignored)
>>> >19 tests experienced an error
>>> >Test log file saved as
>>> >/home/21cy91r03/amber18/logs/test_amber_parallel/2022-11-12_01-00-19.log
>>> >No test diffs to save!
>>> >make[1]: *** [test.parallel] Error 1
>>> >make[1]: Leaving directory `/home/21cy91r03/amber18/test'
>>> >
>>> >Summary of AmberTools parallel tests:
>>> >
>>> >852 file comparisons passed
>>> >4 file comparisons failed (0 ignored)
>>> >55 tests experienced errors
>>> >Test log file saved as
>>> >/home/21cy91r03/amber18/logs/test_at_parallel/2022-11-12_00-21-45.log
>>> >No test diffs to save!"
>>> >Can I ignore this? I attached the required files.
>>> >
>>>
>>> You have lots of errors with replica exchange, mostly indicating the
>>> required input files are not present. It might be worth trying a fresh
>>> intstall to be sure nothing bad happened in earlier runs.
>>>
>>> ....dac
>>>
>>>
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Received on Wed Nov 16 2022 - 07:00:02 PST
