Thank you so much for your response. I made the change in
nmr.f, line 4135, following your suggestion and now the
test "cd 4096wat && ./Run.pure_wat_nmr_temp_reg" passed.
However, several other tests invoked with "make test"
still fail with similar errors (though for different arrays).
Here are some examples of the errors:
cd rdc && ./Run.dip
0: Subscript out of range for array name (_nmr.f: 6320)
subscript=10, lower bound=1, upper bound=1, dimension=1
./Run.dip: Program error
make: *** [test.sander.BASIC] Error 1
cd umbrella && ./Run.umbrella
0: Subscript out of range for array name (_nmr.f: 6320)
subscript=39, lower bound=1, upper bound=1, dimension=1
./Run.umbrella: Program error
make: *** [test.sander.BASIC] Error 1
cd gb1_cox2 && ./Run.cox2
0: Subscript out of range for array name (_nmr.f: 6320)
subscript=5785, lower bound=1, upper bound=1, dimension=1
./Run.cox2: Program error
make: *** [test.sander.GB] Error 1
cd PIMD/part_nmpimd_water && ./Run.nmpimd
0: Subscript out of range for array thermostats (_nose_hoover.f: 434)
subscript=1, lower bound=25, upper bound=24, dimension=1
./Run.nmpimd: Program error
make: *** [test.sander.PIMD.partial] Error 1
cd PIMD/part_nmpimd_ntp && ./Run.nmpimd
0: Subscript out of range for array thermostats (_nose_hoover.f: 434)
subscript=1, lower bound=21505, upper bound=21504, dimension=1
./Run.nmpimd: Program error
make: *** [test.sander.PIMD.partial] Error 1
Any suggestions how I can get these errors fixed?
I really appreciate your kind help.
Sincerely,
Shan-Ho
On Tue, 10 Feb 2009, David A. Case wrote:
> On Tue, Feb 10, 2009, Shan-ho Tsai wrote:
>>
>> cd 4096wat && ./Run.pure_wat_nmr_temp_reg
>> 0: Subscript out of range for array tgtvec (_nmr.f: 5633)
>> subscript=2, lower bound=1, upper bound=1, dimension=1
>
> This looks innocuous: try changing nmr.f, about line 4135, from
>
> _REAL_ tgtvec(1) ! cuigl
>
> to
>
> _REAL_ tgtvec(*) ! cuigl
>
>
>> (which is also -C for xlf90), and then several tests
>> failed to run, with a trap like
>>
>> ERROR: 0031-250 task 0: Trace/BPT trap
>> ERROR: 0031-250 task 1: Terminated
>
> Unfortunately, unless the compiler can generate additional information,
> this doesn't help much, since it doesn't seem(?) to provide any details
> about where the bounds error occurred.
>
> ...dac
>
>
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Received on Wed Feb 11 2009 - 01:22:10 PST
