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restart file error on EvsLC calculation. Date: 2015/04/03 17:33 Name: Seungjin   <detshh@gmail.com> When I do lattice constant vs energy calculation by writing MD.Type EvsLC # MD.EvsLC.Step 0.4 # default=0.4% MD.maxIter 32 # default=1 The second MD iteration step always fails to read restart file. The message for every MD step is ******************* MD= 1 SCF= 1 ******************* ******************* MD= 2 SCF= 1 ******************* Failed (3) in reading the restart files <Restart> Could not find restart files ******************* MD= 3 SCF= 1 ******************* <Restart> Found restart files ******************* MD= 4 SCF= 1 ******************* <Restart> Found restart files ******************* MD= 5 SCF= 1 ******************* <Restart> Found restart files As you can see, every second MD step fails to read restart file. I checked the _rst folder, and found that ***.crst_check file is not created at MD=2 step. so it makes "Failed (3) in reading the restart files" error. But at the final stage of MD=2 step, it make ***.crst_check file correctly, so in the MD=3 step or MD=4 step, it does not fail to read restart files. What is the problem?

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Re: restart file error on EvsLC calculation. ( No.1 ) Date: 2015/04/06 11:32 Name: T. Ozaki Hi, On my computational environment, there is no problem with Ver. 3.7 with the latest patch. I guess that the time of synchronization for the NFS of your system may be slow, leading to that the files cannot be available when OpenMX tries to read those files at the second MD step. Or the number of grid points for real space discretization at the second MD step might be different from that at the first MD step. In this case, the keyword "scf.Ngrid" can be used as shown in http://www.openmx-square.org/openmx_man3.7/node34.html Regards, TO Re: restart file error on EvsLC calculation. ( No.2 ) Date: 2015/04/08 21:29 Name: Seungjin  <detshh@gmail.com> Haha! It was grid number problem. I found that the number of grid decreases at some MD.EvsLC step, and at that step, it failes to read restart file. So using scf.Ngrid option or changing scf.energycutoff solved this problem. Thanks!

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