Re: [AMBER] Error in tests for pmemd.cuda.MPI

From: Freddy Bernal via AMBER <>
Date: Wed, 08 Feb 2023 09:26:04 +0100


Thanks David. The OS is Ubuntu 20.04.5 LTS, and yes, I am actually based in Germany, where "," is used as decimal separator, but never experience problems with many other modeling software packages. I will try to change this and see if that solves the problem.



>>> David A Case via AMBER <> 02/06/2023, 11:13 PM >>>
On Mon, Feb 06, 2023, Freddy Bernal via AMBER wrote:

>#Begin GTI Tests
>Running CUDA GTI Lambda Replica exchange Scheduling.
>cd gti/lambda_remd/multi-window/ && NREP=4 ./Run DPFP
>./Run: 22: Title: not found
>./Run: 29: CleanFiles: not found
>lambda values: 0,00000000000000000000 0,33333333333333333334 0,66666666666666666668 1,00000000000000000000

This looks most odd, like somehow your system is using "," instead of "." to
write floating-point numbers. What is your operating system? Are you in a
locale where "1,00000" means what would be encoded as "1.0000" in other places
(like the US?).

I'm cc-ing this to taisung, because I'll admit I can't understand the "Run"
script in the above directory. On lines 22 and 29, it indeed looks like
executables called "Title" and "CleanFiles" are expected to be in the users'
PATH. But maybe something elsewhere make this happen....

....hope this helps, although I realize it doesn't explain hardly

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