[Wien] LAPWDM crashed - forrtl: severe (39): error during read, unit 9, file .../.vectorup

[Gavin Abo]

Try a different ifort compiler version or a different compiler (such as 
gfortran).  That error is likely to be caused by a bug in the version of 
the compiler that you are using:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14923.html

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15459.html

On 10/4/2017 7:09 AM, Rui Mario da Silva Costa wrote:
>
> Dear WIEN2k users,
>
> I am trying to do an AFM GGA+U simulation on GdMnO3, for this I 
> created a supercell to define the up and down spins and every time I 
> run the simulation with U, it crashes in the first cycle with the 
> message "forrtl: severe (39): error during read, unit 9, file 
> (...)/case.vectorup" and the .dayfile says "LAPWDM crashed".
>
> I tried doing the simulations in serial and parallel mode but both 
> give the same error and without the "-orb" option the simulation runs 
> fine. Also, if I try to do a ferromagnetic simulation in the original 
> structure (i.e., no supercell) with U, the simulation runs fine as well.
>
> I am running WIEN2k_14.2 and have the 2016.3.210 ifort version.
>
> *1) Output error*
>
> forrtl: severe (39): error during read, unit 9, file 
> /home/meu-pc/WIEN2k/GdMnO3_AFM/./GdMnO3_AFM.vectorup_1
> Image PC Routine Line Source
> lapwdmc 000000000042D1F3 Unknown Unknown Unknown
> lapwdmc 000000000044A634 Unknown Unknown Unknown
> lapwdmc 000000000040F170 l2main_ 141 l2main_tmp.f
> lapwdmc 00000000004146CC MAIN__ 267 lapwdm.f
> lapwdmc 0000000000402F1E Unknown Unknown Unknown
> libc.so.6 00002B216F519F45 Unknown Unknown Unknown
> lapwdmc 0000000000402E29 Unknown Unknown Unknown
>
> forrtl: severe (39): error during read, unit 9, file 
> /home/meu-pc/WIEN2k/GdMnO3_AFM/./GdMnO3_AFM.vectorup_2
> (...)
>
> forrtl: severe (39): error during read, unit 9, file 
> /home/meu-pc/WIEN2k/GdMnO3_AFM/./GdMnO3_AFM.vectorup_3
> (...)
>
> forrtl: severe (39): error during read, unit 9, file 
> /home/meu-pc/WIEN2k/GdMnO3_AFM/./GdMnO3_AFM.vectorup_4
> (...)
>
> forrtl: severe (39): error during read, unit 9, file 
> /home/meu-pc/WIEN2k/GdMnO3_AFM/./GdMnO3_AFM.vectorup_5
> (...)
>
> *2) .dayfile*
>
> start (Wed Oct 4 11:46:56 WEST 2017) with lapw0 (40/99 to go)
> cycle 1 (Wed Oct 4 11:46:56 WEST 2017) (40/99 to go)
> (...)
> > lapw2 -dn -p -c -orb (11:53:37) running LAPW2 in parallel mode
> localhost 11.0u 0.4s 0:11.86 97.2% 0+0k 8+80808io 0pf+0w
> localhost 10.9u 0.4s 0:11.45 99.3% 0+0k 0+70680io 0pf+0w
> localhost 11.0u 0.3s 0:11.94 95.3% 0+0k 0+70680io 0pf+0w
> localhost 10.9u 0.4s 0:11.55 98.6% 0+0k 0+70680io 0pf+0w
> localhost 5.1u 0.1s 0:05.28 99.2% 0+0k 8+70680io 0pf+0w
> Summary of lapw2para:
> localhost user=48.9 wallclock=52.08
> 52.1u 1.9s 0:21.79 248.3% 0+0k 24+436080io 0pf+0w
> > lapwdm -up -p -c (11:53:59) running LAPWDM in parallel mode
> ** LAPWDM crashed!
> 0.0u 0.0s 0:06.37 1.8% 0+0k 0+880io 0pf+0w
> error: command /home/meu-pc/Programs/WIEN2k/WIEN2k_14.2/lapwdmcpara 
> -up -c uplapwdm.def failed
>
> > stop error
>
> *3) uplapwdm_x.error files, x=1,2,3,4,5*
>
> Error in LAPW2DM
>
> *4) uplapwdm.error file*
>
> **  Error in Parallel LAPWDM
>
> *5) ls -alsrt *vector**
>
> 165624 -rw-r--r-- 1 meu-pc meu-pc 169595850 Oct 4 11:05 
> GdMnO3_AFM.vectorup
> 165628 -rw-r--r-- 1 meu-pc meu-pc 169596218 Oct 4 11:11 
> GdMnO3_AFM.vectordn
> 36824 -rw-r--r-- 1 meu-pc meu-pc 37705040 Oct 4 11:49 
> GdMnO3_AFM.vectorup_2
> 36824 -rw-r--r-- 1 meu-pc meu-pc 37705040 Oct 4 11:49 
> GdMnO3_AFM.vectorup_4
> 36700 -rw-r--r-- 1 meu-pc meu-pc 37580076 Oct 4 11:49 
> GdMnO3_AFM.vectorup_1
> 36672 -rw-r--r-- 1 meu-pc meu-pc 37551036 Oct 4 11:49 
> GdMnO3_AFM.vectorup_3
> 18548 -rw-r--r-- 1 meu-pc meu-pc 18989834 Oct 4 11:50 
> GdMnO3_AFM.vectorup_5
> 36824 -rw-r--r-- 1 meu-pc meu-pc 37704960 Oct 4 11:52 
> GdMnO3_AFM.vectordn_4
> 36652 -rw-r--r-- 1 meu-pc meu-pc 37530544 Oct 4 11:52 
> GdMnO3_AFM.vectordn_1
> 36672 -rw-r--r-- 1 meu-pc meu-pc 37551036 Oct 4 11:52 
> GdMnO3_AFM.vectordn_3
> 36824 -rw-r--r-- 1 meu-pc meu-pc 37704960 Oct 4 11:52 
> GdMnO3_AFM.vectordn_2
> 18548 -rw-r--r-- 1 meu-pc meu-pc 18989834 Oct 4 11:53 
> GdMnO3_AFM.vectordn_5
>
> I found that the 14.2 WIEN2k version gave an error in LAPW2DM and that 
> it has a patch 
> (https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12595.html) 
> but that was for simulations with spin-orbit, which mine do not have. 
> Does this have anything to do with my error, if not, what can I do to 
> fix this?
>
> Thank you for your help.
>
> Best regards,
> Rui Costa.
>
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