Hi,
I'm a graduate student in Heather Carlson's lab at the University of Michigan
and I am working with a large system with 52551 atoms and I am trying to run a
minimization using the sander_classic module of AMBER6, with a nondbonded cutoff
of 10. However, I receive the following error message after the RESOURCE USE
output (this output is listed below also):
1. RESOURCE USE:
NATOM = 52551 NTYPES = 21 NBONH = 50189 MBONA = 2389
NTHETH = 5354 MTHETA = 3241 NPHIH = 9494 MPHIA = 5696
NHPARM = 0 NPARM = 0 NNB = 89685 NRES = 16270
NBONA = 2389 NTHETA = 3241 NPHIA = 5696 NUMBND = 64
NUMANG = 138 NPTRA = 58 NATYP = 41 NPHB = 1
IFBOX = 1 NMXRS = 39 IFCAP = 0
** failed to allocate pair array bytes: -1533359684
I tried using a really small cutoff of 3 but received the same message. We
then tried increasing the MAXPR, and MAXHOL values in sizes.h to 1600000000 and
1500000 respectively, however we received the same error message. Are there any
solutions to this problem? Any help would be greatly appreciated.
Thank you,
Richard Smith
Received on Tue Jun 17 2003 - 21:53:00 PDT
