Subject: amber - error on sun ?

From: [email-masked] (Cezary Czaplewski)
Date: Wed, 26 Oct 1994 13:50:43 +0100 (MET)

Dear CCl-members,
I have some problems with amber on sun - sun SLC and sun 5.
I have SUN.OS 4.1.1 on SLC with Solaris 1.1
and SUN.OS 4.1.3_U1 on sun 5 with Solaris 1.1.1 ver B
I have used fortran 1.4 to compile amber 4.0 and then
done some test.
This was normal test from DEMO - I run Run.tests from 
catalog amber/test. Some of them ru OK - have passed, some
have failed - but diff gave only small difference :
276c276
<  Etot   =    -669.8874  EKtot   =     179.1765  EPtot      =    -849.0639
---
>  Etot   =    -669.8874  EKtot   =     179.1766  EPtot      =    -849.0639

But have reported errors !
----------- Run.crown:
 
  Amber 4.0 MINMD test: ../../demo/crown
 
removing old output..
plain case:
diffing cr_min.out
cr_min.out PASSED
polar case:
Abort (core dumped)
  Program error

this are *.trace :

::::::::::::::
gibbs4.trace
::::::::::::::
Note: Line numbers for system and library calls may be incorrect 
Begin traceback...
Called from [func: __sigtramp], at 0x9074c, args=0xa 0x2 0xac334 0xddcf0
Called from [func: _cenmas_], at 0x3e688, args=0x85a694 0x0 0x85d658
0x85b334
Called from [func: _runmd_], at 0x173d8, args=0xe0490 0xffffffff 0x4 0x75
Called from [func: _MAIN_], at 0x374c, args=0x28 0x75 0xe14c0 0xe0c80
Called from [func: _main], at 0x5e984, args=0x458b54 0x0 0xe0090 0xe0088
Called from [func: start], at 0x2064, args=0x0 0x10 0xeffffaac 0x94000
End traceback...

::::::::::::::
minmd.trace
::::::::::::::
Note: Line numbers for system and library calls may be incorrect 
Begin traceback...
Called from [func: __sigtramp], at 0x62cec, args=0xa 0x2 0x77c84 0xb5848
Called from [func: _politr_], at 0xdd88, args=0x6dc00 0xd4fbc4 0x7c43c 0x1bd
Called from [func: _force_], at 0x13cc8, args=0xc79e0 0xc79f0 0xd7920
0xd7918
Called from [func: _runmin_], at 0x122c0, args=0xd7988 0x7c43c 0xd4fbb4
0x5ad3a4Called from [func: _MAIN_], at 0x2878, args=0xd4f9cc 0x1 0x5ad3a8
0xd7910
Called from [func: _main], at 0x339ac, args=0x5ad3a8 0x5ad3a4 0xb7b20
0xb7b18
Called from [func: start], at 0x2064, args=0x0 0x10 0xeffffab4 0x68000
End traceback...

::::::::::::::
sander.trace
::::::::::::::
Note: Line numbers for system and library calls may be incorrect 
Begin traceback...
Called from [func: __sigtramp], at 0x82614, args=0xa 0x2 0x9ca6c 0x134178
Called from [func: _angl_], at 0x41b80, args=0x162b3e4 0x162cc70 0x0 0x0
Called from [func: _force_], at 0x2dacc, args=0xd25c8 0xd2bb8 0x14d280 0x72
Called from [func: _runmin_], at 0x1f694, args=0xa42f0 0x57c168 0x57c164
0x13c140
Called from [func: _MAIN_], at 0x3748, args=0x162a708 0x1113 0xffffffff
0x1449e8Called from [func: _main], at 0x4f97c, args=0x1 0x57c164 0x136560
0x136558
Called from [func: start], at 0x2064, args=0x0 0x10 0xeffffaac 0x86000
End traceback...

and this is log from my test (only errors)

  Amber 4.0 GIBBS test: ../../demo/peptide 
 
removing old output files..
slow growth:
Abort (core dumped)
  Program error
 
  Amber 4.0 LMANAL test: ../../demo/ala-dipeptide
 
removing old output..
  Program error

  Amber 4.0 SANDER test: ../../demo/plastocyanin
        (On some machines the datasize limit may be set too low:
         % man limit
        for more information)
 
removing old output..
SANDER 1 step:
Abort (core dumped)
  Program error

If anybody can help me I will appreciate. I don't know what cause this erros
: fortran , libraries or amber code itself ?