[CPMD-list] Problems with some libraries
Alessandro Curioni
cur at zurich.ibm.com
Wed Dec 17 16:00:43 CET 2003
Griselda, Ari,
the maximum mesh supported at the moment is 1344.
The error Griselda is seeing is due to the scratch space allocated
by the DCFT essl routine (if she really need a so anisotropic cell);
simply change the values NAUX1 and NAUX2 in mltfft.F ( subroutine
MLTFFT_ESSL) to number larger than
the one reported in the error message (in your case 81900) and recompile
the code( indeed only mlttfft.F will be recompiled.
. I suggest 100000 in your case.
Best Regards, Alessandro
Alessandro CURIONI, PhD
Research Staff Member
Computational Biochemistry and Material Science group
IBM Research Division - Zurich Research Laboratory
Saumerstrasse 4
8003 Rueschlikon - Switzerland
e-mail: cur at zurich.ibm.com
www: www.zurich.ibm.com
Tel: +41-1-7248633
Fax: +41-1-7248958
Ari P Seitsonen
<Ari.P.Seitsonen@
PCI.unizh.ch> To
Sent by: Griselda Garcia
cpmd-list-admin at c <ggarcia at fis.puc.cl>
pmd.org cc
cpmd-list at cpmd.org
Subject
12/17/2003 03:08 Re: [CPMD-list] Problems with some
PM libraries
Please respond to
Ari.P.Seitsonen at i
ki.fi
Dear Griselda,
Is your supercell really supposed to be 116 Bohr (~61 Ångström) long?
The defaults in the code for the FFT in the ESSL library are only
implemented for cases up to a certain length (probably 512). So if you
really need such a long cell, you need to look in the code a bit.
Someone please correct me if this went completely wrong...
Greetings from Zurich,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35
Anschrift: Physikalisch Chemisches Institut (PCI), Universität Zürich
(UniZh)
Indirizzo: Winterthurerstraße 190, CH-8057 Zürich
Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland
On Tue, 16 Dec 2003, Griselda Garcia wrote:
> Dear all,
>
> I am just beginnign to use CPMD and trying to calculate the relaxed
> geometry of Si(001)-(2x1) surface.
>
> I use the code with simple cases and I did not have any problem but when
> I tried to do the surface case I obtained the following errors in the
> output file:
>
> ************************** SUPERCELL ***************************
> SYMMETRY: ORTHORHOMBIC
> LATTICE CONSTANT(a.u.): 14.51310
> CELL DIMENSION: 14.5131 0.5000 8.0000 0.0000 0.0000 0.0000
> VOLUME(OMEGA IN BOHR^3): 12227.57003
> LATTICE VECTOR A1(BOHR): 14.5131 0.0000 0.0000
> LATTICE VECTOR A2(BOHR): 0.0000 7.2565 0.0000
> LATTICE VECTOR A3(BOHR): 0.0000 0.0000 116.1048
> RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0689 0.0000 0.0000
> RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.1378 0.0000
> RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0086
> REAL SPACE MESH: 80 40 630
> WAVEFUNCTION CUTOFF(RYDBERG): 70.00000
> DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 280.00000
> NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 60565
> NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 483831
> ****************************************************************
>
> *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 17536 KBytes ***
> *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 26564 KBytes ***
>
> GENERATE ATOMIC BASIS SET
> Si SLATER ORBITALS
> 3S ALPHA= 1.6344 OCCUPATION= 2.00
> 3P ALPHA= 1.4284 OCCUPATION= 2.00
> H SLATER ORBITALS
> 1S ALPHA= 1.0000 OCCUPATION= 1.00
>
>
> INITIALIZATION TIME: 6.38 SECONDS
>
> *** GMOPTS| THE NEW SIZE OF THE PROGRAM IS 27056 KBytes ***
> *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 27096 KBytes ***
> *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 27116 KBytes ***
>
> DCFT : 2538-2015
> The number of elements (ARG NO. 15) in a work array must be greater than
> or equal to (81900).
>
> DCFT : 2538-2015
> The number of elements (ARG NO. 15) in a work array must be greater than
> or equal to (81900).
>
> DCFT : 2538-2015
> The number of elements (ARG NO. 15) in a work array must be greater than
> or equal to (81900).
>
> DCFT : 2538-2015
> The number of elements (ARG NO. 15) in a work array must be greater than
> or equal to (81900).
>
> DCFT : 2538-2015
> The number of elements (ARG NO. 15) in a work array must be greater than
> or equal to (81900).
>
> DCFT : 2538-2015
> The number of elements (ARG NO. 15) in a work array must be greater than
> or equal to (81900).
>
> DCFT : 2538-2015
> The number of elements (ARG NO. 15) in a work array must be greater than
> or equal to (81900).
>
> DCFT : 2538-2015
> The number of elements (ARG NO. 15) in a work array must be greater than
> or equal to (81900).
>
>
> DCFT : 2538-2099
> End of input argument error reporting. For more information, refer to
> Engineering and Scientific Subroutine Library Guide and Reference
> (SA22-7272).
> DCFT : 2538-2099
> End of input argument error reporting. For more information, refer to
> Engineering and Scientific Subroutine Library Guide and Reference
> (SA22-7272).
>
> DCFT : 2538-2099
> End of input argument error reporting. For more information, refer to
> Engineering and Scientific Subroutine Library Guide and Reference
> (SA22-7272).
>
> DCFT : 2538-2099
> End of input argument error reporting. For more information, refer to
> Engineering and Scientific Subroutine Library Guide and Reference
> (SA22-7272).
>
> DCFT : 2538-2099
> End of input argument error reporting. For more information, refer to
> Engineering and Scientific Subroutine Library Guide and Reference
> (SA22-7272).
>
> DCFT : 2538-2099
> End of input argument error reporting. For more information, refer to
> Engineering and Scientific Subroutine Library Guide and Reference
> (SA22-7272).
>
> DCFT : 2538-2099
> End of input argument error reporting. For more information, refer to
> Engineering and Scientific Subroutine Library Guide and Reference
> (SA22-7272).
>
> DCFT : 2538-2099
> End of input argument error reporting. For more information, refer to
> Engineering and Scientific Subroutine Library Guide and Reference
> (SA22-7272).
>
> DCFT : 2538-2604
> Execution terminating due to error count for error number 2099.
>
>
> DCFT : 2538-2604
> Execution terminating due to error count for error number 2099.
> DCFT : 2538-2604
> Execution terminating due to error count for error number 2099.
>
> DCFT : 2538-2604
> Execution terminating due to error count for error number 2099.
>
> DCFT : 2538-2604
> Execution terminating due to error count for error number 2099.
>
> DCFT : 2538-2605
> Message summary: 2015 - 1
>
> DCFT : 2538-2604
> Execution terminating due to error count for error number 2099.
>
> DCFT : 2538-2604
> Execution terminating due to error count for error number 2099.
>
> DCFT : 2538-2605
> Message summary: 2015 - 1
>
> DCFT : 2538-2604
> Execution terminating due to error count for error number 2099.
>
> DCFT : 2538-2605
> Message summary: 2099 - 1
>
> DCFT : 2538-2605
> Message summary: 2015 - 1
>
> DCFT : 2538-2605
> Message summary: 2015 - 1
>
> DCFT : 2538-2605
> Message summary: 2015 - 1
>
> DCFT : 2538-2605
> Message summary: 2015 - 1
>
>
> DCFT : 2538-2605
> Message summary: 2099 - 1
>
> DCFT : 2538-2605
> Message summary: 2099 - 1
> DCFT : 2538-2605
> Message summary: 2099 - 1
>
> DCFT : 2538-2605
> Message summary: 2099 - 1
>
> DCFT : 2538-2605
> Message summary: 2015 - 1
>
> DCFT : 2538-2605
> Message summary: 2099 - 1
>
> DCFT : 2538-2605
> Message summary: 2015 - 1
>
>
> DCFT : 2538-2605
> Message summary: 2099 - 1
> DCFT : 2538-2605
> Message summary: 2099 - 1
>
>
> I hope anyone of you can help me ... thanks a lot!! ... I will be very
> appreciated.
>
> Regards,
>
> Griselda.
>
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