In the latest version of
GAMESSPLUS = (v2008-2) the MAX size of the CM2 work array is defined by
the = formula:
MXSATM*(MXSATM+1)+3*MXSBAS*(MXSBAS+1)/2+2*MXSBAS*MXSBAS+1
w= here MXSATM is the maximum number of atoms and MXSBAS is the maximum = number
of contracted basis functions permissible for solvation = calculations using
SMx models in GAMESSPLUS.
C CURRENT GAMESSPLUS = LIMITATIONS FOR SOLVATION MODULE:
C ON TOTAL NUMBER OF ATOMS IS = MXSATM=3D250
C ON TOTAL NUMBER OF CONTRACTED BASIS FUNCTIONS IS = MXSBAS=3D2500.

Thus = MAX=3D250*(250+1)+3*2500*(2500+1)/2+2*2500*2500+1=3D
=3D21,941,501>10,2= 82,931

In the latest version of GAMESSPLUS (v2008-2) the limits = should suffice.
http://comp.chem.umn.edu/gam= essplus/

Perhaps Hui uses an older version of GAMESSPLUS with = smaller
limits on MXSATM = and
MXSBAS.

Chris

= On Feb 7, 2009, at 3:09 PM, Jiabo Li jiaboli ~~ yahoo.com = wrote:

Christopher J. Cramer
University of = Minnesota
207 Pleasant St. SE
Minneapolis, MN = 55455-0431
Phone:  (612) 624-0859 || = FAX:  (612) = 626-2006
cramer#umn.edu
http://pollux.chem.umn.edu/~cr= amer
  of Computational = Chemistry:  Theories and Models, = 2nd Edition")

= --Apple-Mail-2-247638865-- From owner-chemistry@ccl.net Sun Feb 8 16:04:00 2009 From: "Anselm Horn Anselm.Horn]![chemie.uni-erlangen.de" To: CCL Subject: CCL: The most important journals in computational chemistry area Message-Id: <-38576-090208074911-15414-Vv8/lDI8lg6si7vU9T00wg]_[server.ccl.net> X-Original-From: Anselm Horn Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1" Date: Sun, 8 Feb 2009 12:57:13 +0100 MIME-Version: 1.0 Sent to CCL by: Anselm Horn [Anselm.Horn|a|chemie.uni-erlangen.de] Hi Morad, I'd like to add the "Journal of Molecular Modelling" to Johannes' list: J.Mol.Model. (monthly, 2007: 1.669) http://springerlink.com/content/10052= 9/ As Johannes already pointed out, the ranking of the journals depends on t= he area you are interested in. It also might be of interest, in which dat= abases and indices the journal is listed (e.g. PubMed for medical/life sc= ience topics). Regards, Anselm Bioinformatik Institut f=FCr Biochemie Emil-Fischer-Zentrum Friedrich-Alexander-Universit=E4t Erlangen-N=FCrnberg Germany From owner-chemistry@ccl.net Sun Feb 8 22:18:01 2009 From: "Green Power powergreen+*+gmail.com" To: CCL Subject: CCL:G: TDDFT with Gaussian Message-Id: <-38577-090208221615-26205-TxsjKqnMnuDgw0xZrFtrpA[*]server.ccl.net> X-Original-From: Green Power Content-Type: multipart/alternative; boundary=000e0cd14f2a679f9b046273cac5 Date: Sun, 8 Feb 2009 22:16:03 -0500 MIME-Version: 1.0 Sent to CCL by: Green Power [powergreen.%a%.gmail.com] --000e0cd14f2a679f9b046273cac5 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Hi, All, My TDDFT calculations of a ploymer under PBC condition are failed with an error message as follows. Could you give any suggestion to fix the problem. Thank you. Tian SCF Done: E(RB+HF-LYP) = -452.496908632 A.U. after 11 cycles Convg = 0.5916D-07 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 11 190 NBasis= 190 NAE= 36 NBE= 36 NFC= 10 NFV= 0 NROrb= 180 NOA= 26 NOB= 26 NVA= 154 NVB= 154 PBC SCF information not saved. Error termination via Lnk1e in /opt/g03/revD01//g03/l801.exe at Sun Feb 8 21:54:03 2009. Input file: %chk=PPP.chk %Mem=1000Mb # B3LYP/6-31G(d,p) TD PBC=(NKPoint=12) Pop=full PBC 0 1 C 2.000143738 1.238552246 0.071917550 N 0.665726644 1.174118070 0.067833641 ............... TV 4.24488797 0.0 0.0 --000e0cd14f2a679f9b046273cac5 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi, All,

My TDDFT calculations of a ploymer under PBC condition are = failed with an error message as follows. Could you give any suggestion to f= ix the problem. Thank you.
Tian

SCF Done: E(RB+HF-LYP= ) =3D -452.496908632     A.U. after   1= 1 cycles
             Co= nvg =3D    0.5916D-07     &nb= sp;       -V/T =3D 2.0105
&nbs= p;           S**2 &n= bsp; =3D   0.0000
Range of M.O.s used for correlation:&n= bsp;   11   190
NBasis=3D   190 NAE= =3D    36 NBE=3D    36 NFC=3D  &nbs= p; 10 NFV=3D     0
NROrb=3D    = 180 NOA=3D    26 NOB=3D    26 NVA=3D &nb= sp; 154 NVB=3D   154
PBC SCF information not saved.
Error termination via Lnk1e i= n /opt/g03/revD01//g03/l801.exe at Sun Feb 8 21:54:03 2009.

Input file:

%chk=3DPPP.chk
%Mem=3D1000Mb
# B3LYP/6-31G(d,p) = TD PBC=3D(NKPoint=3D12) Pop=3Dfull

PBC

0 1
C     2.000143738  &nbs= p; 1.238552246     0.071917550
N  &n= bsp; 0.665726644     1.174118070   = ; 0.067833641
...............
TV     4.2448= 8797 0.0 0.0

--000e0cd14f2a679f9b046273cac5--
Hi Hui,

I assume that you = compiled GAMESS with GAMESSPLUS for SMx solvation model. The message you = got indicates that the scratch space needed for your calculation is = larger than the fixed scratch space for SMx calculations. The only way = to solve this problem is to modify the scratch space parameter the = GAMESSPLUS source code and recompile it.

=
Here is the steps that you can try.

1. = Find the source file smx.src in the GAMESSPLUS package.

2. Do = a global change of MAXWK=3D5500000 into MAXWK=3D110000000 in = smx.src

3. Recompile the smx and relink gamess to create a = new gamess executable.

Please let me know = if this solves your problem or not.

=
Regards,

Jiabo

--- On Fri, = 2/6/09, Yang, Hui hyang3{=3D}UTNet.UToledo.Edu = <owner-chemistry=3D-=3Dccl.net> wrote:
=
From: Yang, Hui hyang3{=3D}UTNet.UToledo.Edu = <owner-chemistry=3D-=3Dccl.net>
Subject: CCL: GAMESS - "THE WORK = ARRAY FOR CM2 IS NOT SUFFICIENT"
To: "Li, Jiabo " = <jiaboli=3D-=3Dyahoo.com>
Date: Friday, February 6, 2009, 12:54 = PM

Hi,

I = am trying to use GAMESS to calculate the solvation free energy of a = biological system which has 584 electrons.

Here is the = error.

...
DIRECT SCF CALCULATION, SCHWRZ=3DT   = FDIFF=3DF
THE WORK ARRAY FOR CM2 IS NOT SUFFICIENT
= MAX =3D 5600000 REQUIRMENT =3D 10282931
EXECUTION OF = GAMESS TERMINATED ABNORMALLY AT Fri Feb 6 15:08:45 = 2009
STEP CPU TIME =3D      .95 TOTAL = CPU TIME =3D      674.0 (   11.2 = MIN)
TOTAL WALL CLOCK TIME=3D      = 675.2 SECONDS, CPU UTILIZATION IS 99.83%
22548143 WORDS = OF DYNAMIC MEMORY USED
*** ERROR TERMINATION *** IN COMPUTE = PROCESS     0
...

And here is the header = to my input file:
$CONTRL SCFTYP=3DRHF RUNTYP=3DENERGY = ICHARG=3D0
         MAXIT=3D500= NPRINT=3D-5 EXETYP=3DRUN $END
$SYSTEM TIMLIM=3D6000 MWORDS=3D900= $END
$SCF DIRSCF=3D.TRUE. FDIFF=3D.FALSE. = $END
$BASIS GBASIS=3DN31 NGAUSS=3D6 = NDFUNC=3D1
         = DIFFSP=3D.TRUE. POLAR=3DPOPLE $END
$GUESS GUESS=3DHUCKEL = $END
$CM2 ISCRF=3D2 ICMD=3D8C1
      = IAQU=3D1 = Dielec=3D78.0
$END
$DATA
HF/6-31+G*C1
= C 6.0 45.984800 111.010300 25.847100
......

Does anyone = know what does "THE WORK ARRAY FOR CM2 IS NOT SUFFICIENT" mean? And what = is "MAX =3D 5600000"?

Thank you for your = time.
Hui