[ase-users] 回复： ase-vasp calculation problem

Tue Jun 23 17:06:13 CEST 2020

Hi Liu,

Please keep correspondence on the mailing list, in case others might have similar issues.

If you use the "command" keyword in Vasp2, then it will supersede the environment variables. It sounds like you are having issues with the VASP execution itself, rather than ASE, as it seems ASE correctly starting the VASP execution, and ASE has no control once VASP has started running.

As I don't know your setup, and which errors you are seeing exactly, it is difficult for me to say why you are seeing the errors you are, but I believe that it is a mismatch in your compilation and/or VASP settings relative to your CPU architecture, and I'm afraid I cannot help you with that.

Best of luck,

Alexander

________________________________
From: Liu <937885371 at qq.com>
Sent: Tuesday, June 23, 2020 2:56:21 PM
To: Alexander Sougaard Tygesen
Subject: 回复： [ase-users] ase-vasp calculation problem

Hey Alexander,
Does the method you mentioned require ase calculator——Vasp2.0? I have tried both setting environment variable in ~/.bashrc and tag 'command = 'mpirun -np ** vasp_std' in scripts, and these settings require Vasp 2.0 calculator. And when I use 'command = 'mpirun -np 4 vasp_std'', the calculation worked well, but it didn't work when the number of cores were more than 4 and caused the following errors before the first electronic step and stopped calculation.
Is there something wrong when I set environment variable and tags in scripts? Or it is because there are not enough RAM?
tag:
[cid:2EFA0B0C at 3269322E.F5FBF15E]
errors:(OUTCAR  and OSZICAR)
[cid:36FA0C10 at 91AE494A.F5FBF15E]
Thanks a lot.

Best regards,
Ning Liu

------------------ 原始邮件 ------------------
发件人: "ase-users"<ase-users at listserv.fysik.dtu.dk>;
发送时间: 2020年6月22日(星期一) 晚上9:41
收件人: "ase-users at listserv.fysik.dtu.dk"<ase-users at listserv.fysik.dtu.dk>;
主题: Re: [ase-users] ase-vasp calculation problem

Hi Liu,

You need to tell the calculator how to execute, so like you mentioned, you need to execute through MPI.

You achieve this in the VASP calulator by setting the "VASP_COMMAND" environment variable, so you do something like

export VASP_COMMAND=mpirun -np 24 vasp_std

The calculators are not aware of any parallelization, they only execute the above command, so that command needs to be exactly how you would execute VASP without the calculator.

I hope this helps.

Regards,

Alexander

________________________________
From: ase-users-bounces at listserv.fysik.dtu.dk <ase-users-bounces at listserv.fysik.dtu.dk> on behalf of Liu via ase-users <ase-users at listserv.fysik.dtu.dk>
Sent: Monday, June 22, 2020 1:56:07 PM
To: ase-users
Subject: [ase-users] ase-vasp calculation problem

Hi everyone，
I have some python scripts which are based on modules of ASE and use VASP to caculate continuously （adjust the number of electrons according to result obtain by last VASP caculation and then start next vasp caculation）. The scripts worked well when use one core to caculate parallel. But when I use more than one cores to run the scripts parrall, it just could finish the first VASP calculation and then it caused errors like this.
[cid:8BC416BB at C492B90F.F5FBF15E]
The parameters of caculator settings are as follows：
calc = Vasp(setups='recommended',
            gga = 'RP',
            xc = 'PBE',
            kpts = (3,6,1),
            ispin = 1,
            encut = 400,
            prec = "accurate",
            ismear = 2,
            sigma = 0.1,
            nelm = 100,
            ibrion = 2,
            isif = 0,
            nsw = 0,
            ediff = 1E-5,
            algo = "All",

            # Parameters for quicker Convergence
            nbands = 432,
            npar = 8,
            lreal = "A",

            lvtot = True,
            lvhar = True,

            # Solvation
            lsol =True,
            eb_k = 78.4,
            lambda_d_k =3.00,
            nc_k = .0025, # default
            tau = 0)
Are there any parallel tags like 'command= ‘mpirun -np 24’' in ase-vasp calculator settings?

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