AMBER Archive (2008)

Subject: AMBER: Test error in installing amber 10 using four threads on a single-cpu machine

From: haixiao jin (jinhx952_at_gmail.com)
Date: Sun Sep 07 2008 - 04:42:10 CDT

Dear amber user,

I have a single-cpu (four threads) machine. The serial version of amber10
has been installed well without many errors. Now, I want to build a parral
version.

1. During "make test.parallel.MM", some error was appeared.

1) If I perform DO_PARALLEL "mpirun –np 2", it will appear "this test
case(/opt/amber10/test/PIMD) requires a least 4 mpi threads", it exit this
job test and continue test the other job;

2) while if I perform DO_PARALLEL "mpirun –np 4", it will appear "this
test case (/opt/amber10/test/ncsu/abremd) requires a least 4 mpi threads".

*It seems that different job needs different numbers of thread. *

However, to* *perform sander, you need to select "mpirun –np 2" or "mpirun
–np 4".

So, I want to ask you whether or not these errors appear during test will
influence the calculation result

2. During "make test.parallel.QMMM", one error was appeared:

DFTB SLKO files not found –Skipping Test…..

I don't know how to handle this error. Any suggestion will be appreciated

Thank you for your kindness!

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