AMBER Archive (2005)

Subject: AMBER: bug report

From: Ye Mei (ymei_at_itcc.nju.edu.cn)
Date: Sun Nov 06 2005 - 00:21:50 CST

Hello, Amber community£¬

        Here I report one bug of amber8.
    I downloaded the latest patch from official website. But after it is been applied, I met a problem with enthalpy in MM/PBSA. The calculations of complex and ligand are fine, but that of receptor failed. I have two systems. One says that ambpdb failed to convert snapshot to pdb file, the another says prmtop files have problems. But if I donot apply this patch, they both run correctly.
    My server is SGI origin 3800 with 64 processors. Command hinv gives as following:

64 400 MHZ IP35 Processors
CPU: MIPS R12000 Processor Chip Revision: 3.5
FPU: MIPS R12010 Floating Point Chip Revision: 3.5
Main memory size: 38912 Mbytes
Instruction cache size: 32 Kbytes
Data cache size: 32 Kbytes
Secondary unified instruction/data cache size: 8 Mbytes
Integral SCSI controller 3: Version Fibre Channel QL2200A
  Disk drive: unit 0 on SCSI controller 3
  Disk drive: unit 0, lun 1 on SCSI controller 3
  Disk drive: unit 0, lun 2 on SCSI controller 3
Integral SCSI controller 6: Version Fibre Channel QL2200A
Integral SCSI controller 0: Version Fibre Channel QL2200A
  Disk drive: unit 1 on SCSI controller 0
Integral SCSI controller 5: Version IEEE1394 SBP2
  IEEE1394 CDROM: node 101003100073ed port 0 on SCSI controller 5
Integral SCSI controller 7: Version Fibre Channel QL2200A
  Disk drive: unit 0 on SCSI controller 7
  Disk drive: unit 0, lun 1 on SCSI controller 7
  Disk drive: unit 0, lun 2 on SCSI controller 7
Integral SCSI controller 8: Version Fibre Channel QL2200A
  Disk drive: unit 66 on SCSI controller 8
  Disk drive: unit 67 on SCSI controller 8
  Disk drive: unit 68 on SCSI controller 8
  Disk drive: unit 69 on SCSI controller 8
  Disk drive: unit 70 on SCSI controller 8
  Disk drive: unit 71 on SCSI controller 8
  Disk drive: unit 72 on SCSI controller 8
  Disk drive: unit 73 on SCSI controller 8
  Disk drive: unit 74 on SCSI controller 8
  Disk drive: unit 75 on SCSI controller 8
  Disk drive: unit 76 on SCSI controller 8
IOC3 serial port: tty3
Integral Fast Ethernet: ef0, version 1, module 001c10, pci 4
IOC3 external interrupts: 1
IEEE 1394 High performance serial bus controller 0: Type: OHCI, Version 0 0
USB controller: type OHCI

¡¡¡¡¡¡¡¡¡¡¡¡
                                 
Best regards,

Ye Mei
ymei_at_itcc.nju.edu.cn
Institute of Theoretical and Computational Chemistry
Key Laboratory of Mesoscopic Chemistry
School of Chemistry and Chemical Engineering
Nanjing University
Nanjing 210093
P.R.China
2005-11-05

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu