AMBER Archive (2004)

Subject: AMBER: scali amber8

From: Guanglei Cui (cuigl_at_csb.sunysb.edu)
Date: Mon Apr 12 2004 - 15:02:11 CDT


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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