From owner-nwchem-users@emsl.pnl.gov Thu May 3 09:12:48 2007 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.13.8/8.13.8) with ESMTP id l43GCkel004065 for ; Thu, 3 May 2007 09:12:47 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l43GCkjh004064 for nwchem-users-outgoing-0915; Thu, 3 May 2007 09:12:46 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Possible-Spoof: True X-IronPort-AV: i="4.14,486,1170662400"; d="scan'208,217"; a="19420002:sNHT67368210" X-MimeOLE: Produced By Microsoft Exchange V6.5 Content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C78D9D.E1CB4BA7" Subject: RE: [NWCHEM] Problem in a CCSD(T) calculation Date: Thu, 3 May 2007 09:12:43 -0700 Message-ID: In-Reply-To: <75345A01-5251-4306-B9C9-08D828A72093@chem.auth.gr> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: [NWCHEM] Problem in a CCSD(T) calculation Thread-Index: AceNZa5kQN2hkCj1T2+EvkjcvidS/wAN0z8g References: <75345A01-5251-4306-B9C9-08D828A72093@chem.auth.gr> From: "Kowalski, Karol" To: "Christos Kefalidis" , X-OriginalArrivalTime: 03 May 2007 16:12:44.0218 (UTC) FILETIME=[E1DE69A0:01C78D9D] Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk This is a multi-part message in MIME format. ------_=_NextPart_001_01C78D9D.E1CB4BA7 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Hi Christos, Most likely you are using too large value for tilesize.=20 While CCSD allocates locally (on each CPU) objects=20 on the size of (tilesize)^4 the CCSD(T) requires=20 much larger objects (tilesize)^6. For example, if for some=20 reason tilesize=3D20, (tilesize)^6 corresponds to=20 0.48 GB. In order to avoid this problem please define the=20 tilesize explicitly by adding to the tce group the following directive: tilesize 15 =20 This should help. Best regards, Karol =20 ________________________________ From: owner-nwchem-developers@emsl.pnl.gov [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of Christos Kefalidis Sent: Thursday, May 03, 2007 2:14 AM To: nwchem-users@emsl.pnl.gov Subject: [NWCHEM] Problem in a CCSD(T) calculation Dear NWChem users, I ran a coupled-cluster single-point calculation on NWChem and I got an error which I cannot figure out what it is.=20 The input is look like: ------------------------------------------------------------------------ ------------------------------------------------------------------=20 memory 3500 mb noverify=20 start test_ccsdt charge 0 geometry Pt -0.62782600 0.02431400 =20 P 1.65487800 -0.01757600 =20 C -2.65608400 -0.77206000 - C -2.73342300 0.61842200 - C 2.46938900 -0.84519900 =20 C 2.45413100 1.65004600 - C 2.46925300 -0.84585100 - H -2.78295700 -1.33720500 =20 H -2.78291600 -1.33720100 - H -2.92091700 1.16520000 - H -2.92095800 1.16519700 =20 H 3.56150500 -0.80473300 =20 H 2.14881500 -1.88909300 =20 H 2.15051100 -0.35398200 =20 H 3.54618000 1.56590900 - H 2.13404700 2.20576600 =20 H 2.13401300 2.20531000 - H 3.56137700 -0.80533000 - H 2.15025800 -0.35506900 - H 2.14869700 -1.88977300 - end basis spherical C library 6-31G** P library 6-31G** H library 6-31G** Pt S=20 .254700D+01 -.1484838D+01 .161400D+01 .1925735D+01 .516700D+00 .395138D+00 .265100D+00 -.009530D+00 Pt S=20 .254700D+01 .599635D+00 .161400D+01 -.871512D+00 .516700D+00 -.455152D+00 .265100D+00 .559561D+00 Pt S .580000D-01 .100000D+01 Pt P .291100D+01 -.521248D+00 .183600D+01 .960745D+00 Pt P .598200D+00 .100000D+01 Pt P .996000D-01 .100000D+01 Pt P .290000D-01 .100000D+01 Pt D .124300D+01 .502262D+00 .427100D+00 .494451D+00 Pt D .137000D+00 .100000D+01 end ECP Pt nelec 60 Pt ul 1 728.9394056 -0.1619268 =20 2 320.6567800 -1320.2873852 =20 2 52.8680174 -298.3178135 =20 2 12.0280128 -87.5837065 =20 2 3.5238913 -8.1493274 =20 Pt s 0 409.4437358 2.7334218 =20 1 274.5419231 59.7024329 =20 2 127.5658570 891.4589550 =20 2 32.9036631 368.4467656 =20 2 5.0593880 238.0263090 =20 2 4.1506556 -107.0556454 =20 Pt p 0 466.1728892 1.8878568 =20 1 120.7888259 76.0138629 =20 2 36.4118791 343.5511116 =20 2 5.6985408 119.4911786 =20 Pt d 0 249.5650763 2.9343678 =20 1 126.6678585 59.3306571 =20 2 63.1430586 452.4445194 =20 2 17.9059470 210.4769479 =20 2 4.2239373 58.6254112 =20 Pt f 0 121.8158799 3.9534253 =20 1 60.8757030 53.8555182 =20 2 31.4767147 247.4305133 =20 2 9.8811751 127.8187976 =20 2 2.7319874 15.3772046 =20 END tce ccsd(t) end task tce energy ------------------------------------------------------------------------ ------------------------------------------------------------------------ -------- and the error I take is: Doubles contributions 79a' (alpha) 91a' (alpha) --- 23a' (alpha) 24a' (alpha) 0.01057 79a' (alpha) 91a' (alpha) --- 24a' (alpha) 23a' (alpha) -0.01057 91a' (alpha) 79a' (alpha) --- 23a' (alpha) 24a' (alpha) -0.01057 91a' (alpha) 79a' (alpha) --- 24a' (alpha) 23a' (alpha) 0.01057 77a' (alpha) 217a' (beta ) --- 23a' (alpha) 61a' (beta ) -0.01276 77a' (alpha) 217a' (beta ) --- 24a' (alpha) 62a' (beta ) -0.01325 77a' (alpha) 217a' (beta ) --- 25a' (alpha) 64a' (beta ) 0.01192 . . . =20 167a" (alpha) 307a" (beta ) --- 35a" (alpha) 73a" (beta ) -0.01912 168a" (alpha) 308a" (beta ) --- 38a" (alpha) 76a" (beta ) -0.01232 168a" (alpha) 310a" (beta ) --- 38a" (alpha) 76a" (beta ) -0.01077 169a" (alpha) 309a" (beta ) --- 36a" (alpha) 74a" (beta ) -0.01092 170a" (alpha) 308a" (beta ) --- 38a" (alpha) 76a" (beta ) -0.01077 170a" (alpha) 310a" (beta ) --- 38a" (alpha) 76a" (beta ) -0.01101 178a" (alpha) 318a" (beta ) --- 31a" (alpha) 69a" (beta ) -0.01076 178a" (alpha) 318a" (beta ) --- 35a" (alpha) 73a" (beta ) -0.01188 ------------------------------------------------------------------------ ccsd_t 1 ------------------------------------------------------------------------ ccsd_t 1 ccsd_t 1 ccsd_t 1 ccsd_t 1 ccsd_t 1 ------------------------------------------------------------------------ ccsd_t 1 ------------------------------------------------------------------------ ccsd_t 1 ccsd_t 1 ------------------------------------------------------------------------ ------------------------------------------------------------------------ ccsd_t 2 ccsd_t 1 ccsd_t 1 ------------------------------------------------------------------------ ccsd_t 2 ccsd_t 1 ccsd_t 1 ccsd_t 1 ------------------------------------------------------------------------ ------------------------------------------------------------------------ ccsd_t 1 ------------------------------------------------------------------------ ------------------------------------------------------------------------ ccsd_t 1 ------------------------------------------------------------------------ ------------------------------------------------------------------------ current input line :=20 0:=20 ------------------------------------------------------------------------ ------------------------------------------------------------------------ ccsd_t 1 ccsd_t 1 ------------------------------------------------------------------------ ccsd_t 1 ------------------------------------------------------------------------ ------------------------------------------------------------------------ ccsd_t 1 ------------------------------------------------------------------------ ccsd_t 1 ------------------------------------------------------------------------ ------------------------------------------------------------------------ ------------------------------------------------------------------------ ccsd_t 2 ------------------------------------------------------------------------ ------------------------------------------------------------------------ ------------------------------------------------------------------------ ------------------------------------------------------------------------ For more information see the NWChem manual at=20 http://www.emsl.pnl.gov/docs/nwchem/nwchem.html . . . . 23:23:ccsd_t:: 1 ------------------------------------------------------------------------ current input line :=20 101: task tce energy ------------------------------------------------------------------------ ------------------------------------------------------------------------ ------------------------------------------------------------------------ For more information see the NWChem manual at=20 http://www.emsl.pnl.gov/docs/nwchem/nwchem.html For further details see manual section:=20 =20 0:0:ccsd_t:: 1 ------------------------------------------------------------------------ ----------------------------------------------- Any help would be appreciated. Christos Christos E. Kefalidis, PhD Candidate, Research Group of Prof. Tsipis, Laboratory of Applied Quantum Chemistry, Department of Chemistry, Aristotle University of Thessaloniki, GREECE ------_=_NextPart_001_01C78D9D.E1CB4BA7 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable
Hi Christos,
Most likely you are using too large value for = tilesize.=20
While CCSD allocates locally (on each CPU) = objects=20
on the size of (tilesize)^4 the CCSD(T)=20 requires 
much larger objects (tilesize)^6. For example,=20 if for some
reason tilesize=3D20,  (tilesize)^6 = corresponds=20 to 
0.48 GB.  In order to avoid this problem please define the =
tilesize explicitly by adding to the tce group = the=20 following directive:
tilesize 15
 
This should help.
Best regards,
Karol
 

From: = owner-nwchem-developers@emsl.pnl.gov=20 [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of = Christos=20 Kefalidis
Sent: Thursday, May 03, 2007 2:14 AM
To:=20 nwchem-users@emsl.pnl.gov
Subject: [NWCHEM] Problem in a = CCSD(T)=20 calculation

Dear NWChem=20 users,
I ran = a=20 coupled-cluster single-point calculation on NWChem and I got an error = which I=20 cannot figure out what it is.
The input is look like:
--------------------------------------------------------------------= ----------------------------------------------------------------------
memory 3500 mb noverify
start test_ccsdt
charge 0

geometry
Pt                = -0.62782600 =20   0.02431400   
P                 =20 1.65487800   -0.01757600   
C                =20 -2.65608400   -0.77206000   -
C                =20 -2.73342300    0.61842200   -
C                 =20 2.46938900   -0.84519900   
C                 =20 2.45413100    1.65004600   -
C                 =20 2.46925300   -0.84585100   -
H                =20 -2.78295700   -1.33720500   
H                =20 -2.78291600   -1.33720100   -
H                =20 -2.92091700    1.16520000   -
H                =20 -2.92095800    1.16519700   
H                 =20 3.56150500   -0.80473300   
H                 =20 2.14881500   -1.88909300   
H                 =20 2.15051100   -0.35398200   
H                 =20 3.54618000    1.56590900   -
H                 =20 2.13404700    2.20576600   
H                 =20 2.13401300    2.20531000   -
H                 =20 3.56137700   -0.80533000   -
H                 =20 2.15025800   -0.35506900   -
H                 =20 2.14869700   -1.88977300   -
end
basis spherical
C library 6-31G**
P library 6-31G**
H library 6-31G**
Pt  S
   .254700D+01 -.1484838D+01
   .161400D+01  .1925735D+01
   .516700D+00  .395138D+00
   .265100D+00 -.009530D+00
Pt  S
   .254700D+01  .599635D+00
   .161400D+01 -.871512D+00
   .516700D+00 -.455152D+00
   .265100D+00  .559561D+00
Pt  S
   .580000D-01  .100000D+01
Pt  P
   .291100D+01 -.521248D+00
   .183600D+01  .960745D+00
Pt  P
   .598200D+00  .100000D+01
Pt  P
   .996000D-01  .100000D+01
Pt  P
   .290000D-01  .100000D+01
Pt  D
   .124300D+01  .502262D+00
   .427100D+00  .494451D+00
Pt  D
   .137000D+00  .100000D+01
end

ECP
Pt nelec 60
Pt       ul
  1          728.9394056    =  =20        -0.1619268       
  2          320.6567800    =  =20     -1320.2873852       
  2           52.8680174  =  =20        -298.3178135        =
  2           12.0280128  =  =20         -87.5837065        =
  2            3.5238913  =  =20          -8.1493274        =
Pt       s
  0          409.4437358    =  =20         2.7334218       
  1          274.5419231    =  =20        59.7024329       
  2          127.5658570    =  =20       891.4589550       
  2           32.9036631  =  =20         368.4467656        =
  2            5.0593880  =  =20         238.0263090        =
  2            4.1506556  =  =20        -107.0556454        =
Pt       p
  0          466.1728892    =  =20         1.8878568       
  1          120.7888259    =  =20        76.0138629       
  2           36.4118791  =  =20         343.5511116        =
  2            5.6985408  =  =20         119.4911786        =
Pt       d
  0          249.5650763    =  =20         2.9343678       
  1          126.6678585    =  =20        59.3306571       
  2           63.1430586  =  =20         452.4445194        =
  2           17.9059470  =  =20         210.4769479        =
  2            4.2239373  =  =20          58.6254112        =
Pt       f
  0          121.8158799    =  =20         3.9534253       
  1           60.8757030  =  =20          53.8555182        =
  2           31.4767147  =  =20         247.4305133        =
  2            9.8811751  =  =20         127.8187976        =
  2            2.7319874  =  =20          15.3772046        =
END

tce
ccsd(t)
end

task tce energy
--------------------------------------------------------------------= -------------------------------------------------------------------------= -----------

and the error I take is:


Doubles contributions
  79a'  (alpha)  91a'  (alpha) ---  = 23a' =20 (alpha)  24a'  (alpha)          =   =20 0.01057
  79a'  (alpha)  91a'  (alpha) ---  = 24a' =20 (alpha)  23a'  (alpha)          =  =20 -0.01057
  91a'  (alpha)  79a'  (alpha) ---  = 23a' =20 (alpha)  24a'  (alpha)          =  =20 -0.01057
  91a'  (alpha)  79a'  (alpha) ---  = 24a' =20 (alpha)  23a'  (alpha)          =   =20 0.01057
  77a'  (alpha) 217a'  (beta ) ---  23a' =20 (alpha)  61a'  (beta )          =  =20 -0.01276
  77a'  (alpha) 217a'  (beta ) ---  24a' =20 (alpha)  62a'  (beta )          =  =20 -0.01325
  77a'  (alpha) 217a'  (beta ) ---  25a' =20 (alpha)  64a'  (beta )          =   =20 0.01192
              =   =20                =   =20              .
.
.  
 167a"  (alpha) 307a"  (beta ) ---  35a" =20 (alpha)  73a"  (beta )          =  =20 -0.01912
168a"  (alpha) 308a"  (beta ) ---  38a"  = (alpha) =20 76a"  (beta )            = -0.01232
168a"  (alpha) 310a"  (beta ) ---  38a"  = (alpha) =20 76a"  (beta )            = -0.01077
169a"  (alpha) 309a"  (beta ) ---  36a"  = (alpha) =20 74a"  (beta )            = -0.01092
170a"  (alpha) 308a"  (beta ) ---  38a"  = (alpha) =20 76a"  (beta )            = -0.01077
170a"  (alpha) 310a"  (beta ) ---  38a"  = (alpha) =20 76a"  (beta )            = -0.01101
178a"  (alpha) 318a"  (beta ) ---  31a"  = (alpha) =20 69a"  (beta )            = -0.01076
178a"  (alpha) 318a"  (beta ) ---  35a"  = (alpha) =20 73a"  (beta )            = -0.01188
--------------------------------------------------------------------= ----
ccsd_t        1
--------------------------------------------------------------------= ----
ccsd_t        1
ccsd_t        1
ccsd_t        1
ccsd_t        1
ccsd_t        1
--------------------------------------------------------------------= ----
ccsd_t        1
--------------------------------------------------------------------= ----
ccsd_t        1
ccsd_t        1
--------------------------------------------------------------------= ----
--------------------------------------------------------------------= ----
ccsd_t        2
ccsd_t        1
ccsd_t        1
--------------------------------------------------------------------= ----
ccsd_t        2
ccsd_t        1
ccsd_t        1
ccsd_t        1
--------------------------------------------------------------------= ----
--------------------------------------------------------------------= ----
ccsd_t        1
--------------------------------------------------------------------= ----
--------------------------------------------------------------------= ----
ccsd_t        1
--------------------------------------------------------------------= ----
--------------------------------------------------------------------= ----
  current input line :
     0:
--------------------------------------------------------------------= ----
--------------------------------------------------------------------= ----
ccsd_t        1
ccsd_t        1
--------------------------------------------------------------------= ----
ccsd_t        1
--------------------------------------------------------------------= ----
--------------------------------------------------------------------= ----
ccsd_t        1
--------------------------------------------------------------------= ----
ccsd_t        1
--------------------------------------------------------------------= ----
--------------------------------------------------------------------= ----
--------------------------------------------------------------------= ----
ccsd_t        2
--------------------------------------------------------------------= ----
--------------------------------------------------------------------= ----
--------------------------------------------------------------------= ----
--------------------------------------------------------------------= ----
For more information see the NWChem manual at
http://www.emsl.= pnl.gov/docs/nwchem/nwchem.html
.
.
.
.
23:23:ccsd_t:: 1
--------------------------------------------------------------------= ----
  current input line :
   101: task tce energy
--------------------------------------------------------------------= ----
--------------------------------------------------------------------= ----
--------------------------------------------------------------------= ----
For more information see the NWChem manual at
http://www.emsl.= pnl.gov/docs/nwchem/nwchem.html


For further details see manual section:
                  =  =20                     =  =20                     =  =20                
0:0:ccsd_t:: 1
--------------------------------------------------------------------= ---------------------------------------------------

Any help would be=20 appreciated.

Christos


Christos E.=20 Kefalidis,
PhD = Candidate,
Research=20 Group of Prof. Tsipis,
Laboratory of=20 Applied Quantum=20 Chemistry,
Department of=20 Chemistry,
Aristotle=20 University of=20 Thessaloniki,
GREECE

<= /DIV>
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