Search found 10 matches

by zozonmr
12 Mar 2018, 16:37
Forum: Running LSDalton
Topic: Compiling LSDALTON2016 with OpenACC enabled
Replies: 0
Views: 2737

Compiling LSDALTON2016 with OpenACC enabled

Hi, I am trying to compile LSDALTON2016 with --gpu --cublas and I have downloaded and installed the pgi librarys including the OpenACC (all examples compiled and run fine). When I run the command ./setup --gpu --cublas --cxx=pgc++ --cc=pgcc --fc=pgfortran I get an error from cmake saying: "Expecting...
by zozonmr
06 Mar 2018, 10:30
Forum: Running Dalton
Topic: geom opt. with solvent stuck?
Replies: 1
Views: 958

geom opt. with solvent stuck?

Hi, I am running a DFT(mPW3PW91) geometry optimisation in methanol. The spheres were put only on heavy atoms and the AREATS was set to 0.3. In the optimisation part of the input the MAX IT and MAX RE was set to 1000. The beginning the calc went ok meaning that I got an increasing number XXXX_mol.inp...
by zozonmr
08 Feb 2018, 11:08
Forum: Running Dalton
Topic: Restart geom. opt
Replies: 1
Views: 1005

Restart geom. opt

Hi, I have been running some simple DFT geometry optimisations and my server died on me and hence killed my calculations. I would like to restart the calculation since it was running for while. I started with the -D option and I have all the scratch files including the 0XXX_mol.inp files. Now the la...
by zozonmr
08 Aug 2017, 16:00
Forum: Running Dalton
Topic: 2NDORD Geometry optimization error:
Replies: 8
Views: 3036

Re: 2NDORD Geometry optimization error:

Hi,

This problem was solved completely and mpi is working like charm. The problem was that there were no links in /usr/lib to mpif90 they were in lib64. After that I have got speed now! :)

Thanks again!
by zozonmr
04 Aug 2017, 12:19
Forum: Running LSDalton
Topic: Most frequent error: smallbin double linked list corrupted: 0x000000000444aba0 ***
Replies: 0
Views: 2051

Most frequent error: smallbin double linked list corrupted: 0x000000000444aba0 ***

Hi,

The calculation stops after a few iteration with the error:

*** Error in `/home/takacs/LSDALTON/lsdalton/build/lsdalton.x': malloc(): smallbin double linked list corrupted: 0x000000000444aba0 ***

I uploaded the out file for this particular calc. Is this compilation related?

Thanks
by zozonmr
03 Aug 2017, 16:53
Forum: Running Dalton
Topic: 2NDORD Geometry optimization error:
Replies: 8
Views: 3036

Re: 2NDORD Geometry optimization error:

Yes I have tried to compile with --mpi but I got an error message from cmake. Do I have to enable_language(Fortran) in the CmakeLists.txt file? This the error on invoking ./setup --omp --mpi: CMake Error at /usr/share/cmake/Modules/CMakeDetermineFortranCompiler.cmake:45 (message): Could not find com...
by zozonmr
03 Aug 2017, 14:19
Forum: Running Dalton
Topic: 2NDORD Geometry optimization error:
Replies: 8
Views: 3036

Re: 2NDORD Geometry optimization error:

Hi, Thanks for the prompt answers it is very helpful. I am not going to push 2ndord with b3lyp. In a different pcm calc I put the spheres only on the heavy atoms I just want it to test this but thanks for the area tip I will set it 0.3. The openMP is there since I think BLAS uses it but I may be wro...
by zozonmr
03 Aug 2017, 12:40
Forum: Running Dalton
Topic: 2NDORD Geometry optimization error:
Replies: 8
Views: 3036

2NDORD Geometry optimization error:

Hi, I am unable to carry out a simple 2NDORD or .NEWTON geometry optimisation with PCM model in DMSO because the analytical hessian is not available. I do know that this problem has already been posted once but following the instruction there did not solve my problem. The instructions were: 1. add n...
by zozonmr
02 Aug 2017, 09:48
Forum: Running LSDalton
Topic: LSDALTON- geometry optimisation - segmentation fault and corrupted double-linked list
Replies: 1
Views: 1213

Re: LSDALTON- geometry optimisation - segmentation fault and corrupted double-linked list

well in the meantime I got a third error: *** Error in lsdalton.x': malloc(): memory corruption (fast): 0x0000000007d44790 *** In the scratch folder there is an out file and also there has been some iteration done since there are 4 molecule.xxx files. Is it possible to automatically restart the calc...
by zozonmr
31 Jul 2017, 15:58
Forum: Running LSDalton
Topic: LSDALTON- geometry optimisation - segmentation fault and corrupted double-linked list
Replies: 1
Views: 1213

LSDALTON- geometry optimisation - segmentation fault and corrupted double-linked list

Hi, I am attempting to run lsdalton geometry optimisation (first without PCM solvent model ) with the following set up: **GENERAL .NOGCBASIS **OPTIMIZE .BFGS .MAX IT 1000 .MAX RE 100 **WAVE FUNCTIONS .DFT B3LYP *END OF INPUT with: BASISSET: 6-311+G* The first run suggested in the out pout to include...