用vasp运行LOBSTER计算COHP出现问题

ayayay · 发表于 Post on 2020-4-27 22:41:56

你好，可以帮忙解答一下吗？
请问用LOBSTER计算COHP时，出现以下情况可能是由什么导致的？

当换服务器运行LOBSTER时。又出现了以下这种情况，为什么会导致连接断开呢？

sige · 发表于 Post on 2020-6-9 15:28:25

Given certain circumstances your LOBSTER calculation might stop prematurely printing a message similar to the following:
projecting...
0% 10 20 30 40 50 60 70 80 90 100%
|----|----|----|----|----|----|----|----|----|----|
Killed
This means that your operating system decided to abort the execution of LOBSTER. Most prob-ably your machine just ran out of memory, but there are other possible reasons as well. Under Linux you can run the following command to see for yourself:
dmesg | tail
You can try to stop other running processes and try again. In most cases, however, you will have to move to a bigger machine to finish the calculation successfully.

ayayay · 发表于 Post on 2020-9-4 10:11:15

好的，谢谢你了。

nemolee · 发表于 Post on 2022-5-31 12:38:39

试试ulimit -s unlimited

HG20 · 发表于 Post on 2023-9-24 21:55:44

请问，运行它时，lobster < lobsterin 报错如下，怎么解决
Some, but not all WAVECAR header information was read as expected.Most probably, this means that your WAVECAR is not consistent with your vasprun.xml, so you could have mixed something up. Please restart your VASP calculation from scratch and try again. If the problem persists, you might have found a bug.terminate called after throwing an instance of 'std::runtime_error'
what(): WAVECAR inconsistent
Aborted (core dumped)

ssswx · 发表于 Post on 2023-12-23 15:45:14

HG20 发表于 2023-9-24 21:55
请问，运行它时，lobster < lobsterin 报错如下，怎么解决
Some, but not all WAVECAR header informatio ...

您好~，请问您的问题解决了嘛

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[VASP] 用vasp运行LOBSTER计算COHP出现问题