>On Wed, Sep 4, 2019 at 5:50 AM Sunita Patel <sunita.patel.cbs.ac.in> wrote:
>>
>>
>> I tried installing Amber 18 as end user in HPC. However, could not
>> installed Amber18 which I already mentioned in the mailing list. Then I
>> asked system admin of HPC to install it for me.
>>
>> They tried installing with Intel Compilers 2015, using intel mpi 4.1 and
>> encountered the following errors.
See Dan's response. But as a practical matter, your HPC people should
start with gnu compilers and a "standard" MPI stack (like mpich or
openmpi).
If/when that works, you can experiment with other compilers, but most of
the time it makes only a small difference in performance. So, be sure
you know you want to run long simulations before spending time with
non-standard compilers. I'm not sure any developers are still testing
with 2015 Intel compilers (but we do regularly test with "old" gnu
compilers).
...good luck....dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Sep 17 2019 - 06:00:02 PDT
