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.
