SP3 name list

From: Sanjeev B.S. <sanjeev_at_mbu.iisc.ernet.in>
Date: Wed 21 Mar 2001 23:10:13 +0400 (RET)

Hello,
        I have cut-n-paste the output with different options and the
machine file I used. The errors are typical. I shall try with other
machine files also. I could not locate the location of the library given
in the MACHINE file:

---
setenv LOAD "mpxlf90 -L/usr/local/apps/mass/lib -qdpc "
---
spn2(/spn1tmp/amber6/crosschk) %
md_0_4_sp3.sh
1525-088 The NAMELIST READ statement cannot be completed because item init
is not a member of the NAMELIST group cntrl.  The program will recover by
discontinuing further processing of the READ statement.
spn2(/spn1tmp/amber6/crosschk) % setenv XLFRTEOPTS "namelist=old"
spn2(/spn1tmp/amber6/crosschk) % md_0_4_sp3.sh
1525-001 The READ statement on the file /spn1tmp/amber6/crosschk/md_0_4.in
cannot be completed because the end of the file was reached.  The program
will stop.
The mdin file is:
---
4ps run to take rEDN from 0 to 100K
&cntrl
    irest=0, ntx=1, init=3, t=0.0, nstlim=500,
    nrun=4,
    ntb=2, ntp=1, ntc=3, ntf=3,
    iewald=1,
    scnb=2.0, scee=1.2, idiel=1, cut=10.0,
    ntt=5, tempi=000.0, temp0=100.0, dtemp=10.0,
    tautp=0.2, tauts=0.2,
    ntcm=1, nscm=10, nsnb=10,
    dt=0.002, isolvp=0, ndfmin=6,
    ntwe=10, ntwx=500, ntwv=0, ntwxm=0, ntpr=50,
    ntr=0,
&end
36.0839 29.4051 27.0904   90.0    90.0    90.0
36      30      27        4   0   0   0
0.000001
---
This input is used to begin MD with minimized output.
If anyone have some suggestions, kidly let me know.
Thanking you in advance,
-Sanjeev
Attachment Converted: "c:\eudora\attach\Machine.sp31"

Received on Wed Mar 21 2001 - 11:10:13 PST