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

Mon Oct 9 17:47:59 CEST 2017

Installed the version 18.0.0 of ifort and it is now working. 

Thank you very much. 

Best regards,
Rui Costa.

---

 Rui Mário Costa
up201100341 at fc.up.pt 
Estudante
 FACULDADE DE CIÊNCIAS DA UNIVERSIDADE DO PORTO
Rua do Campo Alegre, s/n, 4169-007 Porto, Portugal
www.fc.up.pt [1] 

A 2017-10-04 16:35, Gavin Abo escreveu:

> 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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