From owner-nwchem-users@emsl.pnl.gov Wed Nov 21 01:32:14 2007 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.14.1/8.14.1) with ESMTP id lAL9WDEM003874 for ; Wed, 21 Nov 2007 01:32:14 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id lAL9WDgm003871 for nwchem-users-outgoing-0915; Wed, 21 Nov 2007 01:32:13 -0800 (PST) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: OK_Domains X-Ironport-SBRS: 4.6 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AgAAABuKQ0fRVca4kmdsb2JhbACCc4w/AQEBAQcCBhMWgRE X-IronPort-AV: E=Sophos;i="4.21,445,1188802800"; d="scan'208";a="38011883" DKIM-Signature: v=1; a=rsa-sha256; c=relaxed/relaxed; d=gmail.com; s=beta; h=domainkey-signature:received:received:message-id:date:from:sender:to:subject:mime-version:content-type:x-google-sender-auth; bh=X6ahHnovDHgAnPkpcGaHnS987M3d1eEwUSQ/wsMGPLg=; b=S8uA4OMqJnivbLOCB8FejD/mHykF0xVN4Kzq9PDtJ+/m04xwSkp7/ftdUFejAJFc7n84i9qLt8QreES0WVMu5156vcGql9d1bLwICT4gJUR9bgAKTrkJQxdkmmGZKqv4GubScPjL9STa1tYeyiO8t0xzMwBYRMAx6m3vPxEJSzs= DomainKey-Signature: a=rsa-sha1; c=nofws; d=gmail.com; s=beta; h=received:message-id:date:from:sender:to:subject:mime-version:content-type:x-google-sender-auth; b=k1RRwfa0U6riM4DOeV6Wr1PcLb0PxpXkIpTQT6x5vz26/GUMfHz+PNiLk530lRLypXxN5vOuGwFLj09DnBQ6UlPDVH8RvZ/tYfbbwk3jUuJxNkQJvGZS6DkPyzCmiUePhg3W+YF7ot5QrurVI5UTNIt/52eyoChmexWSApckgxg= Message-ID: Date: Wed, 21 Nov 2007 11:32:10 +0200 From: "Maria Angels Carvajal" To: nwchem-users@emsl.pnl.gov Subject: [NWCHEM] again about BSSE and integration grid MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_Part_10574_3203751.1195637530632" X-Google-Sender-Auth: 2b9eec2c799f1965 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk ------=_Part_10574_3203751.1195637530632 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline Dear all, I'm trying to compute the BSSE for a molecule. For the whole complex, I don=B4t have any problem, but when I change some of the atoms for Bqs, the calculation didn=B4t finish fine. I calculated BSSE for other molecules and using other basis sets and I had not any problem. I have this problem only in this case. Does someone know how can I overcome this? Thanks, Maria These are the input lines concerning DFT: DFT iterations 50 xc m05-2x grid xfine END I got following problem: Grid Information ---------------- Grid used for XC integration: xfine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- Cu 1.35 160 24.0 1454 Cl 1.00 125 15.0 1454 N 0.65 100 15.0 1454 H 0.35 100 16.0 1202 bqCu 0.00 0 0.0 0 bqCl 0.00 0 0.0 0 bqN 0.65 100 14.0 1454 bqH 0.35 100 15.0 1202 Grid pruning is: on Number of quadrature shells: 1085 Spatial weights used: Erf1 and the calculation finishes like this: MA_verify_allocator_stuff: starting scan ... stack block 'DENS', handle 62, address 0x6000000066707ba0: current checksum 4136245493796124817 !=3D stored checksum 14452636049274904230 stack block 'DENS', handle 62, address 0x6000000066707ba0: current left signature 1225179930 !=3D proper left signature 2863311530 1:Segmentation Violation error, status=3D: 11 ------=_Part_10574_3203751.1195637530632 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Content-Disposition: inline
Dear all,
I'm trying to compute the BSSE for a molecule. For the whole compl= ex, I don=B4t have any problem, but when I change some of the atoms fo= r Bqs, the calculation didn=B4t finish fine.
I calculated BSSE for other molecules and using other basis sets and I= had not any problem. I have this problem only in this case. 
Does someone know how can I overcome this? Thanks,
 
Maria  
 
These are the input lines concerning DFT:
DFT
 iterations 50
 xc m05-2x
 grid xfine
E= ND
 
I got following problem:
 
           &nbs= p; Grid Information
        &nbs= p;    ----------------
     &nbs= p;    Grid used for XC integration:  xfine
 &nb= sp;        Radial quadrature: Mura-Knowl= es
          Angular quadra= ture: Lebedev.
          Ta= g            &n= bsp; B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
          ---  &= nbsp;           ---------= - --------- --------- ---------
      &nbs= p;   Cu         &nbs= p;        1.35    &n= bsp; 160          24.0 &n= bsp;    1454
       &n= bsp;  Cl          &n= bsp;       1.00     = 125          15.0  =     1454
        =   N           &= nbsp;      =20 0.65      100      &= nbsp;   15.0      1454
  &n= bsp;       H     &nb= sp;            = 0.35      100      =     16.0      1202
  &= nbsp;       bqCu     = ;           0.00 &nb= sp;      0      &nbs= p;    0.0         0<= br>          bqCl  &= nbsp;           &nbs= p; 0.00        0    =       =20 0.0         0
   =        bqN      = ;           0.65 &nb= sp;    100        &n= bsp; 14.0      1454
    &nb= sp;     bqH       &n= bsp;         0.35   =    100          15.0=       1202
      =     Grid pruning is: on
     &nb= sp;    Number of quadrature shells:  1085
          Spatial weights = used:  Erf1
 
and the calculation finishes like this:
 
MA_verify_allocator_stuff: starting scan ...
stack block 'DENS&= #39;, handle 62, address 0x6000000066707ba0:
    &nb= sp;   current checksum 4136245493796124817 !=3D stored checksum 1= 4452636049274904230
stack block 'DENS', handle 62, address 0x600= 0000066707ba0:
        current left signature 12251= 79930 !=3D proper left signature 2863311530
1:Segmentation Violation err= or, status=3D: 11
 
------=_Part_10574_3203751.1195637530632--