Dear AMBER users,
I've been trying to compile amber8 for SCALI with
configure -static -scali -athlon pgf90
$SCALI_HOME has been set properly. I found I had to remove -lscasci
-lscartl from the config.h to pass the compilation. However, the job
didn't start. In PBS output,
--- mpimon --- Aborting run after timeout while waiting for process(es)
to start
and sander stopped at
---------------------------------------------------
APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR
over r ranging from 0.0 to cutoff| CHECK switch(x): max rel err =
0.2763E-14 at 2.626100| CHECK d/dx switch(x): max rel err =
0.7617E-11 at 2.788840
---------------------------------------------------
| Local SIZE OF NONBOND LIST = 2092754
| TOTAL SIZE OF NONBOND LIST = 2092754
Has anyone had similar experience with SCALI?
Thanks in advance.
Regards,
Guanglei
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Received on Mon Apr 12 2004 - 21:53:00 PDT
