Thank you very much, I compiled with ifort and now almost every test
has been passed.
The only problem which rests is in the parallel.EVB tests:
poh_dbonds_umb_dg_UFF_3DG works but
poh_dbonds_umb_dg_UFF_9DG fails with program error (Segmentation
fault, no further information found)
What can be the reason?
By the way, I think it is bizarre that configure for AmberTools with
icc uses g77 as Fortran compiler and amber configured with ifort uses
gcc as C compiler.
Why don't you stay with the intel compiler suite, when it is selected?
Best,
Philipp
On Mar 9, 2010, at 2:42 PM, case wrote:
> On Tue, Mar 09, 2010, Philipp Marquetand wrote:
>>
>> cd rdc && ./Run.dip
>>
>> ERROR: r1 -> r4 (and r1a -> r4a) must be monotonically increasing;
>> Offending restraint:
>> ******
>> H3' ( 27)-H2'1( 29) NSTEP1= 0
>> NSTEP2= 0
>> R1 = 6.500 R2 = 6.500 R3 = 3.400 R4 = 3.400 RK2 = 0.000 RK3
>> = 32.000
>
> I can't reproduce this, but I don't have exactly your compiler (gcc
> 4.1.2 in
> x86_64 Linux). We've had lots of trouble with that particular
> compiler,
> however. Maybe someone to has access to that can check this report,
> as it
> is hard to debug until it can be reproduced.
>
> gcc 4.1.2 is over three years old, and was one of the earlier gfortran
> releases. It's not clear that we will be able to work around this,
> and you
> may need to upgrade your compiler.
>
> ...thanks for the report....dac
>
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Received on Fri Mar 12 2010 - 03:30:02 PST
