Dear community,

i am trying to perform GO with the mGGA rSCAN functional, but unfortunately the calculations fail, and the reruns / continuations fail the same way. I attached an example (cell, param & castep file). Any help is appreciated!
System info: CentOS 7.9, 80 cores Intel Xeon Gold 2nd Gen, 768 Gb RAM

The input files were not edited. I attached xsd and xms files of the initial run and 2 restarts.

The output looks like:

Last known process information:
===============================
Name: castepexe.exe
Umask: 0002
State: R (running)
Tgid: 128118
Ngid: 128118
Pid: 128118
PPid: 128114
TracerPid: 0
Uid: 1001 1001 1001 1001
Gid: 1001 1001 1001 1001
FDSize: 64
Groups: 10 1001
VmPeak: 11490736 kB
VmSize: 11490736 kB
VmLck: 0 kB
VmPin: 0 kB
VmHWM: 9929528 kB
VmRSS: 9913540 kB
RssAnon: 9848672 kB
RssFile: 1924 kB
RssShmem: 62944 kB
VmData: 9992056 kB
VmStk: 2008 kB
VmExe: 95072 kB
VmLib: 222548 kB
VmPTE: 21304 kB
VmSwap: 1280 kB
Threads: 1
SigQ: 4/3089708
SigPnd: 0000000000000000
ShdPnd: 0000000000000000
SigBlk: 0000000000000000
SigIgn: 0000000000100000
SigCgt: 00000001800046ae
CapInh: 0000000000000000
CapPrm: 0000000000000000
CapEff: 0000000000000000
CapBnd: 0000001fffffffff
CapAmb: 0000000000000000
NoNewPrivs: 0
Seccomp: 0
Speculation_Store_Bypass: thread vulnerable
Cpus_allowed: 0000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000001
Cpus_allowed_list: 0
Mems_allowed: 00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,0000000f
Mems_allowed_list: 0-3
voluntary_ctxt_switches: 368547
nonvoluntary_ctxt_switches: 460987