On Tue, May 08, 2018, Chris Neale wrote:
>
> On a dgx-1, I can compile serial, serial+GPU, and MPI+GPU pmemd for
> amber18, but I get a compile error for the straight MPI version.
Thanks for the report.
>
> mpif90 -DBINTRAJ -DEMIL -DMPI -DSANDER -c -O3 -mtune=native -fPIC
> -ffree-form -I/home/cneale/exec/AMBER/amber18/include
> -I/home/cneale/exec/AMBER/amber18/include -I../sander \
> -o transf.SANDER.o transf.F90
> Fatal Error: Can't delete temporary module file 'memory_module.mod0': No
> such file or directory
First: note that you are compiling pbsa here, not pmemd. My best
initial guess is that no one has tested a parallel build with as many as
24 threads, and that you have hit a race condition: the pbsa component
shares code with sander, and I'm guessing that the Makefiles don't
recognize this cross-dependency. Simplest test would be to remove the
"-j24" flag and see anything changes.
If that doesn't help, make sure that the mpif90 command above is doing
what you want, i.e. type "mpif90 -show".
...regards....dac
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Received on Wed May 09 2018 - 05:30:03 PDT
