No, not really.
lapw0 writes only to :parallel_lapw0
susi:/area51/WIEN2k_23> grep 'starting parallel' *_lapw
dstartpara_lapw:echo "starting parallel dstart at `date`"
dstartpara_lapw:echo "starting parallel dstart at `date`" >>$log
hfpara_lapw:echo "-> "starting parallel hf$cmplx at `date`
Hi,
I'm running ver 23.2 on a SLURM-managed cluster. I've been looking at the
:parallel file for job step timing to optimize performance.
I think there is a minor bug in the output, where it refers to lapw0 as lapw1.
Here is relevant text from a :parallel file:
starting parallel lapw1 at Wed
Most likely, you distorted case.struct.
This file is POSITION sensitive, i.e. when you change Mg to Mg1, you
MUST NOT use insertion mode, but replace.
Am 02.05.2024 um 14:21 schrieb 夏宇阳:
Dear all,
When i follow the latest guide to make a supercell for MgO, an error came out.
i mark the
02.05.2024 16:21, 夏宇阳 wrote:
When i follow the latest guide to make a supercell for MgO, an error came out.
i mark the first Mg as Mg1.And then i face an error when i do x nn.
Fortran runtime error: Bad value during integer read
...
How can i fix it?
You do not give details:
you pressed x nn
The error looks similar to the error when i do LDA scf before.
- 原始邮件 -
发件人: "夏宇阳"
收件人: "wien"
发送时间: 星期四, 2024年 5 月 02日 下午 8:21:35
主题: error in 2X2X2 supercel MgO following guide
Dear all,
When i follow the latest guide to make a supercell for MgO, an error came out.
i mark the first
Dear all,
When i follow the latest guide to make a supercell for MgO, an error came out.
i mark the first Mg as Mg1.And then i face an error when i do x nn.
Fortran runtime error: Bad value during integer read
Error termination. Backtrace:
#0 0xb3c5d623960 in ???
#1 0xb3c5d6244d9 in ???
#2
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