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 Tue Nov 15 2022 - 00:00:02 PST
