Re: [Wien] Query regarding wien2k_scratch directory

2024-04-26 Thread shamik chakrabarti
In that case, after deleting the case directory, the space in hd of Linux should be recovered. But the space is decreasing every time, I ran some calculations and after copying delete the whole directory. On Sat, 27 Apr 2024, 01:48 Tomas Kana, wrote: > The dot and slash ./ means your current

Re: [Wien] w2web xcrysden problem

2024-04-26 Thread Straus, Daniel B
Hi Gavin, I am using ver 23.2. Modifying viewxcrys.pl in the way you suggested fixed the problem. Thanks for the help. Daniel Straus Assistant Professor Department of Chemistry Tulane University 5088 Percival Stern Hall 6400 Freret Street New Orleans, LA 70118 (504) 862-3585

Re: [Wien] SLURM cluster issues

2024-04-26 Thread Straus, Daniel B
Hi Peter, Thanks for the response. In case this is helpful to anyone in the future: To get w2web working on the cluster and not get banned for accidentally running things on the login node, I modified the w2web source so it does not create a new configuration for every node by fixing the host

Re: [Wien] Query regarding wien2k_scratch directory

2024-04-26 Thread Tomas Kana
The dot and slash ./ means your current directory Dear Sir,     After echo $SCRATCH the output is:   ./ Any comments On Fri, 26 Apr 2024 at 22:14, Peter Blaha wrote: During   userconfig  you have specified a SCRATCH directory. Only you can know what you did

Re: [Wien] Query regarding wien2k_scratch directory

2024-04-26 Thread Peter Blaha
Guess what  ./ means. Wien2k stores files ONLY in your "case" directories. Am 26.04.2024 um 20:05 schrieb shamik chakrabarti: Dear Sir,   After echo $SCRATCH the output is:   ./ Any comments On Fri, 26 Apr 2024 at 22:14, Peter Blaha wrote: During   userconfig  you have specified a

Re: [Wien] Query regarding wien2k_scratch directory

2024-04-26 Thread shamik chakrabarti
Dear Sir, After echo $SCRATCH the output is: ./ Any comments On Fri, 26 Apr 2024 at 22:14, Peter Blaha wrote: > During userconfig you have specified a SCRATCH directory. Only you can > know what you did there. > > PS: echo $SCRATCH will tell you, what you specified. > > > Am

Re: [Wien] Query regarding wien2k_scratch directory

2024-04-26 Thread Peter Blaha
During   userconfig  you have specified a SCRATCH directory. Only you can know what you did there. PS:   echo $SCRATCH   will tell you, what you specified. Am 26.04.2024 um 13:30 schrieb shamik chakrabarti: Dear Wien2k users, After running calculations I am saving the

[Wien] Query regarding wien2k_scratch directory

2024-04-26 Thread shamik chakrabarti
Dear Wien2k users, After running calculations I am saving the data in external hdd while deleting the same from linux. However, at each time, after deleting data, I have found that some amount of spaces are not recovered. Wien2k is saving some files in Linux which I am not