AMBER Archive (2001)

Subject: Correction: SP3 name list

From: Sanjeev B.S. (sanjeev_at_mbu.iisc.ernet.in)
Date: Thu Mar 22 2001 - 00:47:53 CST

Hello,
I am sorry but &end was relaced with / while trying the input given below
was an old one. But errors are correct! Also mean while I included the
library file that I said was missing (it was in some other directory).
Errors remain the same.

Thanking you,
-Sanjeev

___________________________________________________________________________

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\Machine2.sp3"