Search found 5 matches

by juanjoaucar
14 Dec 2019, 18:15
Forum: Installing Dalton
Topic: Problems with parallel Dalton and DFT
Replies: 8
Views: 13414

Re: Problems with parallel Dalton and DFT

Unfortunately there are still issues with 64-bit integers. However, I think they a rarely needed for DFT calculations in Dalton. What kind of issue are you having with a 32-bit integer compilation? Thanks for the reply. I don't really need those kind of calculations. I was just doing some tests on ...
by juanjoaucar
13 Dec 2019, 22:12
Forum: Installing Dalton
Topic: Problems with parallel Dalton and DFT
Replies: 8
Views: 13414

Re: Problems with parallel Dalton and DFT

Hi everyone, I'd like to know if this issue was solved out. I have the same problem : I get the error described on this thread whenever I want to do parallel calculations using DFT, with DALTON compiled on 64bits. I tried compiling the Dalton Code with omp (as suggested here) but the error persists....
by juanjoaucar
27 Nov 2019, 16:01
Forum: Running Dalton
Topic: MEMGET ERROR
Replies: 17
Views: 9116

Re: MEMGET ERROR

Some clarifying comments (I hope): - the 488.28 MB (64 megawords) is the default for each MPI master and worker - "dalton -mb 15000" or "dalton -gb 15" will allocate for work memory 15 GB on each MPI master and worker. That is, if you run MPI on 32 cores with shared memory, you will use 32*15 GB of...
by juanjoaucar
26 Nov 2019, 22:18
Forum: Running Dalton
Topic: MEMGET ERROR
Replies: 17
Views: 9116

Re: MEMGET ERROR

Hi wanghong I have recently had some problem similar to the one you describe here (by the way, I dont know if you already solved it). Have you tried running the calculation in less than 32 cores? In order to clarify something Ive read on the answers, Id like to say here that the output line "* Work ...
by juanjoaucar
24 Jul 2019, 21:01
Forum: Bug reports
Topic: Mass Velocity Operator
Replies: 0
Views: 8458

Mass Velocity Operator

Dear Developers, Id like to point out a possible error in the Dalton´s manual. In the section **INTEGRALS it says that the integrals related to the mass velocity operator are calculated as shown here: 1.Manual.png The operator shown in the manual is missing a minus sign: 2.Pauli Hamiltonian.png Anyh...