Fwd: Need help regarding cp2k
125 views
Skip to first unread message
Kaustubh Pathak
Jul 29, 2025, 1:40:15 PM7/29/25
to cp...@googlegroups.com
I am a cp2k beginner and have encountered some issues regarding it. I am trying to optimize the geometry of 152 atoms which includes C, Cl, K and Mo. I am attaching the input file please let me know why the restart files are not generated. My output file reached 576 GB and then terminated due timeout.
朱雀
Jul 29, 2025, 4:05:35 PM7/29/25
to cp...@googlegroups.com
Okay, I'll take a look.
Kaustubh Pathak <kaustubh...@gmail.com> 于 2025年7月30日周三 01:40写道：
I am a cp2k beginner and have encountered some issues regarding it. I am trying to optimize the geometry of 152 atoms which includes C, Cl, K and Mo. I am attaching the input file please let me know why the restart files are not generated. My output file reached 576 GB and then terminated due timeout.
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/CACgPZ4V-kdfNTF2qyz4Bx12NYgy8uu34WucD%3Dmcs7Yvo2DiCXQ%40mail.gmail.com.
朱雀
Jul 30, 2025, 4:19:02 AM7/30/25
to cp...@googlegroups.com
Hi, I've had a general look through your input file and there are a lot of questions, I was hoping you could upload me the following result file, something like a .log file.
Kaustubh Pathak <kaustubh...@gmail.com> 于2025年7月30日周三 01:40写道：
I am a cp2k beginner and have encountered some issues regarding it. I am trying to optimize the geometry of 152 atoms which includes C, Cl, K and Mo. I am attaching the input file please let me know why the restart files are not generated. My output file reached 576 GB and then terminated due timeout.
--
Kaustubh Pathak
Jul 30, 2025, 4:25:03 AM7/30/25
to cp...@googlegroups.com
The output as mentioned is very large and the slurm out file doesn't indicate any error. And in the given system there is a Mo2C slab and above it is the KCl melt . Please guide me for that.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/CAD%2B_nUvdrCPfHpa6GnSRkh%2BSnh9M%2BPXpWb2HKy-jBO9XbN%2BgQA%40mail.gmail.com.
Jürg Hutter
Jul 30, 2025, 4:28:47 AM7/30/25
to cp...@googlegroups.com
Hi
Why is you output so large? Even with PRINT_LEVEL MEDIUM you shouldn't get a very large output.
How many geometry steps did the system make?
Are the SCF calculations converging (all of them, please check).
regards
JH
________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Kaustubh Pathak <kaustubh...@gmail.com>
Sent: Wednesday, July 30, 2025 10:24 AM
To: cp...@googlegroups.com
Subject: Re: [CP2K:21704] Fwd: Need help regarding cp2k
The output as mentioned is very large and the slurm out file doesn't indicate any error. And in the given system there is a Mo2C slab and above it is the KCl melt . Please guide me for that.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/CACgPZ4V-kdfNTF2qyz4Bx12NYgy8uu34WucD%3Dmcs7Yvo2DiCXQ%40mail.gmail.com<https://groups.google.com/d/msgid/cp2k/CACgPZ4V-kdfNTF2qyz4Bx12NYgy8uu34WucD%3Dmcs7Yvo2DiCXQ%40mail.gmail.com?utm_medium=email&utm_source=footer>.
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com<mailto:cp2k+uns...@googlegroups.com>.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/CAD%2B_nUvdrCPfHpa6GnSRkh%2BSnh9M%2BPXpWb2HKy-jBO9XbN%2BgQA%40mail.gmail.com<https://groups.google.com/d/msgid/cp2k/CAD%2B_nUvdrCPfHpa6GnSRkh%2BSnh9M%2BPXpWb2HKy-jBO9XbN%2BgQA%40mail.gmail.com?utm_medium=email&utm_source=footer>.
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com<mailto:cp2k+uns...@googlegroups.com>.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/CACgPZ4XXS-GNmy4QDcO5cD6-MPF2xMm7De3ED8o-b%3DhcyxVYnw%40mail.gmail.com<https://groups.google.com/d/msgid/cp2k/CACgPZ4XXS-GNmy4QDcO5cD6-MPF2xMm7De3ED8o-b%3DhcyxVYnw%40mail.gmail.com?utm_medium=email&utm_source=footer>.
Why is you output so large? Even with PRINT_LEVEL MEDIUM you shouldn't get a very large output.
How many geometry steps did the system make?
Are the SCF calculations converging (all of them, please check).
regards
JH
________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Kaustubh Pathak <kaustubh...@gmail.com>
Sent: Wednesday, July 30, 2025 10:24 AM
To: cp...@googlegroups.com
Subject: Re: [CP2K:21704] Fwd: Need help regarding cp2k
The output as mentioned is very large and the slurm out file doesn't indicate any error. And in the given system there is a Mo2C slab and above it is the KCl melt . Please guide me for that.
On Wed, 30 Jul 2025, 13:49 朱雀, <wangh...@gmail.com<mailto:wangh...@gmail.com>> wrote:
Hi, I've had a general look through your input file and there are a lot of questions, I was hoping you could upload me the following result file, something like a .log file.
Kaustubh Pathak <kaustubh...@gmail.com<mailto:kaustubh...@gmail.com>> 于2025年7月30日周三 01:40写道：
Hi, I've had a general look through your input file and there are a lot of questions, I was hoping you could upload me the following result file, something like a .log file.
I am a cp2k beginner and have encountered some issues regarding it. I am trying to optimize the geometry of 152 atoms which includes C, Cl, K and Mo. I am attaching the input file please let me know why the restart files are not generated. My output file reached 576 GB and then terminated due timeout.
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com<mailto:cp2k+uns...@googlegroups.com>.
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/CACgPZ4V-kdfNTF2qyz4Bx12NYgy8uu34WucD%3Dmcs7Yvo2DiCXQ%40mail.gmail.com<https://groups.google.com/d/msgid/cp2k/CACgPZ4V-kdfNTF2qyz4Bx12NYgy8uu34WucD%3Dmcs7Yvo2DiCXQ%40mail.gmail.com?utm_medium=email&utm_source=footer>.
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/CAD%2B_nUvdrCPfHpa6GnSRkh%2BSnh9M%2BPXpWb2HKy-jBO9XbN%2BgQA%40mail.gmail.com<https://groups.google.com/d/msgid/cp2k/CAD%2B_nUvdrCPfHpa6GnSRkh%2BSnh9M%2BPXpWb2HKy-jBO9XbN%2BgQA%40mail.gmail.com?utm_medium=email&utm_source=footer>.
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/CACgPZ4XXS-GNmy4QDcO5cD6-MPF2xMm7De3ED8o-b%3DhcyxVYnw%40mail.gmail.com<https://groups.google.com/d/msgid/cp2k/CACgPZ4XXS-GNmy4QDcO5cD6-MPF2xMm7De3ED8o-b%3DhcyxVYnw%40mail.gmail.com?utm_medium=email&utm_source=footer>.
朱雀
Jul 30, 2025, 4:29:58 AM7/30/25
to cp...@googlegroups.com
Okay, then you can tell me if you want to calculate whether it is a structural optimization or a single-point energy calculation, and I will write the inp file for you, and also please provide the structural file cif or other
Kaustubh Pathak <kaustubh...@gmail.com> 于2025年7月30日周三 16:24写道：
To view this discussion visit https://groups.google.com/d/msgid/cp2k/CACgPZ4XXS-GNmy4QDcO5cD6-MPF2xMm7De3ED8o-b%3DhcyxVYnw%40mail.gmail.com.
Kaustubh Pathak
Jul 30, 2025, 4:36:59 AM7/30/25
to cp...@googlegroups.com
I have to perform structural optimization of the system. I am not able to figure out why the output is too large because I can't open it to view what iterations it is performing.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/CAD%2B_nUtj40JfDX6NOztHyPgxYP4sDaPrV3carL%3DzUo_1Z%2BXpMA%40mail.gmail.com.
Jürg Hutter
Jul 30, 2025, 4:40:01 AM7/30/25
to cp...@googlegroups.com
Hi
then try with a (much) smaller test system and work you way up to your actual system.
Maybe this way you can see which part of the input/system causes the problem.
regards
JH
________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Kaustubh Pathak <kaustubh...@gmail.com>
Sent: Wednesday, July 30, 2025 10:34 AM
To: cp...@googlegroups.com
Subject: Re: [CP2K:21707] Fwd: Need help regarding cp2k
I have to perform structural optimization of the system. I am not able to figure out why the output is too large because I can't open it to view what iterations it is performing.
The output as mentioned is very large and the slurm out file doesn't indicate any error. And in the given system there is a Mo2C slab and above it is the KCl melt . Please guide me for that.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/CACgPZ4V-kdfNTF2qyz4Bx12NYgy8uu34WucD%3Dmcs7Yvo2DiCXQ%40mail.gmail.com<https://groups.google.com/d/msgid/cp2k/CACgPZ4V-kdfNTF2qyz4Bx12NYgy8uu34WucD%3Dmcs7Yvo2DiCXQ%40mail.gmail.com?utm_medium=email&utm_source=footer>.
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com<mailto:cp2k+uns...@googlegroups.com>.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/CAD%2B_nUvdrCPfHpa6GnSRkh%2BSnh9M%2BPXpWb2HKy-jBO9XbN%2BgQA%40mail.gmail.com<https://groups.google.com/d/msgid/cp2k/CAD%2B_nUvdrCPfHpa6GnSRkh%2BSnh9M%2BPXpWb2HKy-jBO9XbN%2BgQA%40mail.gmail.com?utm_medium=email&utm_source=footer>.
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com<mailto:cp2k+uns...@googlegroups.com>.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/CACgPZ4XXS-GNmy4QDcO5cD6-MPF2xMm7De3ED8o-b%3DhcyxVYnw%40mail.gmail.com<https://groups.google.com/d/msgid/cp2k/CACgPZ4XXS-GNmy4QDcO5cD6-MPF2xMm7De3ED8o-b%3DhcyxVYnw%40mail.gmail.com?utm_medium=email&utm_source=footer>.
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com<mailto:cp2k+uns...@googlegroups.com>.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/CAD%2B_nUtj40JfDX6NOztHyPgxYP4sDaPrV3carL%3DzUo_1Z%2BXpMA%40mail.gmail.com<https://groups.google.com/d/msgid/cp2k/CAD%2B_nUtj40JfDX6NOztHyPgxYP4sDaPrV3carL%3DzUo_1Z%2BXpMA%40mail.gmail.com?utm_medium=email&utm_source=footer>.
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com<mailto:cp2k+uns...@googlegroups.com>.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/CACgPZ4XNNEOnEV1DiAsJACRS16zqP%2BdSPMqBD9CLOTK9-tb8hg%40mail.gmail.com<https://groups.google.com/d/msgid/cp2k/CACgPZ4XNNEOnEV1DiAsJACRS16zqP%2BdSPMqBD9CLOTK9-tb8hg%40mail.gmail.com?utm_medium=email&utm_source=footer>.
then try with a (much) smaller test system and work you way up to your actual system.
Maybe this way you can see which part of the input/system causes the problem.
regards
JH
________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Kaustubh Pathak <kaustubh...@gmail.com>
To: cp...@googlegroups.com
Subject: Re: [CP2K:21707] Fwd: Need help regarding cp2k
I have to perform structural optimization of the system. I am not able to figure out why the output is too large because I can't open it to view what iterations it is performing.
On Wed, 30 Jul 2025, 13:59 朱雀, <wangh...@gmail.com<mailto:wangh...@gmail.com>> wrote:
Okay, then you can tell me if you want to calculate whether it is a structural optimization or a single-point energy calculation, and I will write the inp file for you, and also please provide the structural file cif or other
Kaustubh Pathak <kaustubh...@gmail.com<mailto:kaustubh...@gmail.com>> 于2025年7月30日周三 16:24写道：
Okay, then you can tell me if you want to calculate whether it is a structural optimization or a single-point energy calculation, and I will write the inp file for you, and also please provide the structural file cif or other
The output as mentioned is very large and the slurm out file doesn't indicate any error. And in the given system there is a Mo2C slab and above it is the KCl melt . Please guide me for that.
On Wed, 30 Jul 2025, 13:49 朱雀, <wangh...@gmail.com<mailto:wangh...@gmail.com>> wrote:
Hi, I've had a general look through your input file and there are a lot of questions, I was hoping you could upload me the following result file, something like a .log file.
Kaustubh Pathak <kaustubh...@gmail.com<mailto:kaustubh...@gmail.com>> 于2025年7月30日周三 01:40写道：
Hi, I've had a general look through your input file and there are a lot of questions, I was hoping you could upload me the following result file, something like a .log file.
I am a cp2k beginner and have encountered some issues regarding it. I am trying to optimize the geometry of 152 atoms which includes C, Cl, K and Mo. I am attaching the input file please let me know why the restart files are not generated. My output file reached 576 GB and then terminated due timeout.
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com<mailto:cp2k+uns...@googlegroups.com>.
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/CACgPZ4V-kdfNTF2qyz4Bx12NYgy8uu34WucD%3Dmcs7Yvo2DiCXQ%40mail.gmail.com<https://groups.google.com/d/msgid/cp2k/CACgPZ4V-kdfNTF2qyz4Bx12NYgy8uu34WucD%3Dmcs7Yvo2DiCXQ%40mail.gmail.com?utm_medium=email&utm_source=footer>.
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/CAD%2B_nUvdrCPfHpa6GnSRkh%2BSnh9M%2BPXpWb2HKy-jBO9XbN%2BgQA%40mail.gmail.com<https://groups.google.com/d/msgid/cp2k/CAD%2B_nUvdrCPfHpa6GnSRkh%2BSnh9M%2BPXpWb2HKy-jBO9XbN%2BgQA%40mail.gmail.com?utm_medium=email&utm_source=footer>.
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/CACgPZ4XXS-GNmy4QDcO5cD6-MPF2xMm7De3ED8o-b%3DhcyxVYnw%40mail.gmail.com<https://groups.google.com/d/msgid/cp2k/CACgPZ4XXS-GNmy4QDcO5cD6-MPF2xMm7De3ED8o-b%3DhcyxVYnw%40mail.gmail.com?utm_medium=email&utm_source=footer>.
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/CAD%2B_nUtj40JfDX6NOztHyPgxYP4sDaPrV3carL%3DzUo_1Z%2BXpMA%40mail.gmail.com<https://groups.google.com/d/msgid/cp2k/CAD%2B_nUtj40JfDX6NOztHyPgxYP4sDaPrV3carL%3DzUo_1Z%2BXpMA%40mail.gmail.com?utm_medium=email&utm_source=footer>.
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/CACgPZ4XNNEOnEV1DiAsJACRS16zqP%2BdSPMqBD9CLOTK9-tb8hg%40mail.gmail.com<https://groups.google.com/d/msgid/cp2k/CACgPZ4XNNEOnEV1DiAsJACRS16zqP%2BdSPMqBD9CLOTK9-tb8hg%40mail.gmail.com?utm_medium=email&utm_source=footer>.
朱雀
Jul 30, 2025, 4:41:47 AM7/30/25
to cp...@googlegroups.com
Okay, please give me your structure file so I can write your input file.
Jürg Hutter <hut...@chem.uzh.ch> 于 2025年7月30日周三 16:39写道：
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/ZR0P278MB07593D8675B1D2A4B801BDAD9F24A%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM.
Kaustubh Pathak
Jul 30, 2025, 4:47:43 AM7/30/25
to cp...@googlegroups.com
This is the structure file. Thanks for your help.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/CAD%2B_nUvM6jBu4eS_-fwvawpgkH_9UcDOvS8xNcDXgXFF3n6i7Q%40mail.gmail.com.
朱雀
Jul 30, 2025, 5:08:39 AM7/30/25
to cp...@googlegroups.com
Kaustubh Pathak <kaustubh...@gmail.com> 于2025年7月30日周三 16:47写道：
To view this discussion visit https://groups.google.com/d/msgid/cp2k/CACgPZ4UG1pea4p2WEA-DC-HyLonKYar4OB_dOb%3Dy797ae2cHYQ%40mail.gmail.com.
Kaustubh Pathak
Jul 30, 2025, 5:53:27 AM7/30/25
to cp...@googlegroups.com
Thank you very much it worked. I got to know what I need to include in the input file and will work on it.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/CAD%2B_nUsbPEW_7krrqB%3D52jbxb3ZKrFo9mK%3D3PuHBje1s4A-pUw%40mail.gmail.com.
Que Zhu
Jul 30, 2025, 6:00:49 AM7/30/25
to cp...@googlegroups.com
We welcome any questions you may have.
Kaustubh Pathak <kaustubh...@gmail.com> 于 2025年7月30日周三 17:53写道：
To view this discussion visit https://groups.google.com/d/msgid/cp2k/CACgPZ4W88cg8NVnGPTb1kTTe_fduwsriHy%3DvTnQtQihGs36PAw%40mail.gmail.com.
Kaustubh Pathak
Aug 12, 2025, 3:10:08 AM8/12/25
to cp...@googlegroups.com
After adding methane to the Mo2C + KCl system the SCF is not converging for many steps in the MD run. I tried adding outer SCF loop but it only increases the simulation time and the convergence issue remained. Even I changed the mixing parameter (alpha) but it didn't worked. Please let me know what changes should I make in the SCF loop.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/CAD%2B_nUs%2B5Y8k086ZhV%3D7LixeBcxTDrvqYzpP_F2VxgTd3KT5EA%40mail.gmail.com.
Reply all
Reply to author
Forward
0 new messages