AMBER Archive (2004)

Subject: AMBER: amber 7 nmode on osx

From: Knut Langsetmo (knut_at_bbri.org)
Date: Mon Nov 08 2004 - 17:26:26 CST

hi,

i was wondering if anyone has gotten amber 7 nmode to compile and run on
a mac g5 running os x 10.3 with the ibm xlf and xlc compilers. the
compilation
seems to work, but when trying to run the tests, it hangs after:

  ***************** ***************** *****************
    step = 0
      F = -0.132945E+02 GRDMAX = 0.927477E-04 GNORM = 0.348423E-04
        E-NONB E-ELE E-HBOND
E-BOND
     -0.94984E+00 -0.23550E+02 -0.48166E+00
0.27028E-01
        E-ANGLE E-DIHED E-NB14
E-EEL14
      0.74137E+00 0.94371E-01 0.86708E+00
0.99568E+01
        E-POL E-3BOD
      0.00000E+00 0.00000E+00

before it gets to:

| lwork = 324; best value would be 107.
| Time for diagonalization: 0.02

                     *******************
                     - Thermochemistry -
                     *******************

any suggestions would be appreciated,
thanks
--knut

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