Search found 19 matches

by afca
11 Mar 2016, 04:09
Forum: Running Dalton
Topic: Is there molecule size limit on vibrational averaging?
Replies: 2
Views: 5627

Is there molecule size limit on vibrational averaging?

Hi, Does anyone have any experience with the calculation of vibrational averaged electric properties of large molecules? For example, is possible to evaluate vibrational averaged properties to a fullerene molecule using B3LYP/6-31G** or similar theory level? Is it just a matter of computational capa...
by afca
10 Mar 2016, 20:35
Forum: Running Dalton
Topic: Writing third-derivative tensor in normal coordinates
Replies: 4
Views: 6989

Re: Writing third-derivative tensor in normal coordinates

Hi Kenneth,

Its works very fine. Now I'm writing the cubic force field in terms of normal modes.

Thank very much

Antonio
by afca
08 Mar 2016, 22:35
Forum: Running Dalton
Topic: Writing third-derivative tensor in normal coordinates
Replies: 4
Views: 6989

Re: Writing third-derivative tensor in normal coordinates

Hi Pete,

Thanks for your reply. I want to extend the printout to print the transformed 3rd derivatives. Something like that some level of print.
by afca
07 Mar 2016, 21:33
Forum: Running Dalton
Topic: Writing third-derivative tensor in normal coordinates
Replies: 4
Views: 6989

Writing third-derivative tensor in normal coordinates

Hi, In a vibrational averaged effective geometries calculation, the dalton code calculate the entire third-derivative tensor by numerical differentiation of the full molecular Hessian in Cartesian coordinates and after that transforming the Cartesian third-derivative tensor to normal coordinate, but...
by afca
24 Jun 2015, 04:18
Forum: Running Dalton
Topic: DFT vibrational analysis with symmetry
Replies: 2
Views: 4735

DFT vibrational analysis with symmetry

Hi, I'm trying to do a geometry optimization with automatic detection of symmetry, but I get the error --- SEVERE ERROR, PROGRAM WILL BE ABORTED --- Date and time (Linux) : Sun Jun 21 18:05:42 2015 Reason: DFT analytical Hessians do not work with symmetry I used the following input ATOMBASIS benzene...
by afca
22 Jun 2015, 18:14
Forum: Running Dalton
Topic: Error in GRID_DISERR in dft_grid.F
Replies: 9
Views: 12534

Re: Error in GRID_DISERR in dft_grid.F

Hi Pete, I'm doing the test, but the serial 32 bit installation with built-in maths works. I did the setup with -O2 and Pass all tests except 207/598 Test #207: cc_energy_field ..................................***Failed 1.92 sec 284/598 Test #284: choles_ccsdpt_energy .............................*...
by afca
21 Jun 2015, 14:40
Forum: Running Dalton
Topic: Error in GRID_DISERR in dft_grid.F
Replies: 9
Views: 12534

Re: Error in GRID_DISERR in dft_grid.F

Hi, Pete: I'm using a single node Powerlinux 7R2 with Advanced Tool chain (gcc version 4.7.3 20130409 (Advance-Toolchain-6.0-5) [ibm/gcc-4_7-branch merged from gcc-4_7-branch, revision 198644] (GCC)) and I build Openmpi 1.7.4 with this one. I recompiled a serial version using GCC Advanced Too chain ...
by afca
21 Jun 2015, 12:25
Forum: Running Dalton
Topic: Error in GRID_DISERR in dft_grid.F
Replies: 9
Views: 12534

Re: Error in GRID_DISERR in dft_grid.F

Hi, I'm trying to optimize the geometry of the benzene molecule. The SCF calculation works well and the problem occurs in DFT. I known about the int64 advices and in another machines I only use 32 bits instalations. In fact, I want avoid int64, but in this ppc64 when I install 32 bits using # setup ...
by afca
21 Jun 2015, 01:44
Forum: Running Dalton
Topic: Error in GRID_DISERR in dft_grid.F
Replies: 9
Views: 12534

Error in GRID_DISERR in dft_grid.F

Hi, I'm running Dalton 2015 and 2013 in a ppc64 node and when a try to optimize geometry of some molecule in DFT I get the following error Work memory size (LMWORK+2): 64000002 = 488.28 megabytes; node 1 1: Directories for basis set searches: /home/afca/ara-testes/benzene/DFT:/home/afca/comp-chem-co...
by afca
19 Mar 2014, 16:01
Forum: Running Dalton
Topic: Dalton exits with exit code 139 on Cygwin (win7) *edited*
Replies: 3
Views: 6679

Re: Dalton exits with exit code 139 on Cygwin (win7) *edited

Glad you managed to solve the problem. There are some forum posts that discuss this issue of 64-bit integers. http://dirac.chem.sdu.dk/daltonprogram.org/forum/viewtopic.php?f=8&t=98 http://dirac.chem.sdu.dk/daltonprogram.org/forum/viewtopic.php?f=8&t=161 One possibility is that their compilers gcc /...
by afca
12 Mar 2014, 15:57
Forum: Running Dalton
Topic: Vibrational Averaging problems in Dalton 2.0
Replies: 4
Views: 5972

Re: Vibrational Averaging problems in Dalton 2.0

Hi Bast, I'm using the Finite nuclear Mass Correction - FNMC (Journal of Computational Chemistry, USA, v. 25, n.14, p. 1736-1739, 2004). Dan Jonsson help us putting the FNMC in the Dalton 2.0 code, but when I tried to add the subroutine on the 2013 version I get bad values to the properties. The fil...
by afca
12 Mar 2014, 04:39
Forum: Running Dalton
Topic: Vibrational Averaging problems in Dalton 2.0
Replies: 4
Views: 5972

Vibrational Averaging problems in Dalton 2.0

Hi, (sorry for the long message). I had never used the Dalton 2.0 in parallel, but after installing the 2013 Dalton using openmpi I did the same with version 2.0 to run tests calculating vibrational corrections. The 2013 version works perfectly in serial or parallel mode, but when I use the version ...
by afca
08 Mar 2014, 20:09
Forum: Installing Dalton
Topic: CMake Not Detecting MKL on Systems
Replies: 6
Views: 10516

Re: CMake Not Detecting MKL on Systems

Thanks, this advices working for me too!
by afca
05 Mar 2014, 18:53
Forum: Installing Dalton
Topic: node/numa master error
Replies: 11
Views: 19997

Re: node/numa master error

Hello Bast Many thanks for the help. I managed to compile the 2013 Dalton using GNU 4.7.3 and openmpi 1.7.4 on 64-bit with the standard (slow) libraries Dalton. I will recompile all other libraries in 64-bit to test, but I think now everything is ok on 64 bits mode. But the fix in DALTON / dft / fil...
by afca
04 Mar 2014, 21:38
Forum: Installing Dalton
Topic: node/numa master error
Replies: 11
Views: 19997

Re: node/numa master error

hi, I add -fdefault-integer-8 in the Makefile of the openmpi example pass the test hello_f90.f90. In the case of the mpif90 version a I have a module to each installation and load the module to run the setup: module load openmpi-1.6.3-64 which mpif90 says to me: /opt/openmpi-gnu/1.6.3-64/bin/mpif90 ...
by afca
04 Mar 2014, 20:05
Forum: Installing Dalton
Topic: node/numa master error
Replies: 11
Views: 19997

Re: node/numa master error

By the other hand, if I compile my openmpi with 64 bits integer support ./configure --prefix=/opt/openmpi-gnu/1.7.4 CFLAGS=-m64 CXXFLAGS=-m64 FFLAGS=-m64 FCFLAGS=-m64 --with-wrapper-cflags=-m64 --with-wrapper-cxxflags=-m64 --with-wrapper-fflags=-m64 --with-wrapper-fcflags=-m64 note that the above w...
by afca
03 Mar 2014, 05:22
Forum: Installing Dalton
Topic: node/numa master error
Replies: 11
Views: 19997

Re: node/numa master error

Sorry . I made a mistake. The first error I got was [21%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/her2gab.Fo / root/DALTON-2013.1-Source-fnmc/DALTON/abacus/her2fck.F: 514.23:       & Offset_mat,                         1 When I opened the file and saw her2fck symbol! I thought it...
by afca
23 Feb 2014, 01:58
Forum: Installing Dalton
Topic: node/numa master error
Replies: 11
Views: 19997

node/numa master error

Hi, I'm installing Dalton 2013 (GNU 4.7.3/openmpi 1.7.4/ATLAS) on a Powerlinux 7R2 with RHEL 6.5 and when I use: ./setup --mpi build-openmpi-atlas I get the following error in the compilation [ 21%] Building Fortran object CMakeFiles/dalton.dir/DALTON/abacus/her2fck.F.o /root/DALTON-2013.1-Source-fn...
by afca
26 Jan 2014, 04:29
Forum: Installing Dalton
Topic: Dalton 2013 on Powerlinux
Replies: 7
Views: 16145

Dalton 2013 on Powerlinux

Hi, I'm trying to install Dalton 2013 on IBM Powerlinux 7R2 single node machine running the following configuration: OS: Red Hat Enterprise Linux Server 6.5 Compilers: IBM Advance Toolchain 6.0 GNU 4.7.3 compilers MPI: OpenMPI 1.6.5 Maths: Standard Blas and Lapack, ATLAS and Openblas First of all I ...