<p>Dear Jiayi, </p><p>Please refer to the response from Prof. Blaha below.</p><p>The treatment is same to all I/O errors because of gfortran.</p><p>Also, you may note that compiled wien2k by gfortran is very slow.</p><p>All the best,</p><p>Zhi Li</p><p> #######################################################################</p><p>Please add to line 30 an "ERR=999" statement:<br><br> READ(nfile,err=999,end=999) <br>SS_dn(1),SS_dn(2),SS_dn(3),BNAME_dn,NV_dn,NE_dn,WEIGHT_dn<br><br>and let me know if this fixes the problem for gfortran.<br><br>Thanks<br><br>On 12/09/2014 10:18 AM, 李志 wrote:<br>> Dear All,<br>> Do you have any experience with Wien2k compiled by gfortran 4.8?<br>> The compilation finished without error. However, when I do a test, the<br>> calculation stops with prompt:<br>><br>> "At line 30 of file kptin_nv.F<br>> Fortran runtime error: Sequential READ or WRITE not allowed after EOF<br>> marker, possibly use REWIND or BACKSPACE"<br>><br>> It seems the gfortran 4.8 can't interpret the I/O command in kptin_nv.F<br>> correctly. I also recompiled with -fno-whole-file option. Unfortunately,<br>> the problem still appears.<br>> I attach part of kptin_nv.F here. Anyone can help to resolve this<br>> problem?<br>><br>> 1 SUBROUTINE<br>> KPTIN_nv(NV_up,NV_dn,ende,BNAME_up,BNAME_dn,WEIGHT_up,WEIGHT_dn,SS_up,SS_dn,NE_up,NE_dn)<br>> 2<br>> 3 USE param<br>> 4 USE parallel<br>> 5<br>> 6 IMPLICIT REAL*8(A-H,O-Z)<br>> 7<br>> 8 #ifdef Parallel<br>> 9 include 'mpif.h'<br>> 10 #endif<br>> 11<br>> 12 integer :: NV_up,NV_dn,ende(2)<br>> 13 character*10 :: BNAME_up,BNAME_dn<br>> 14 real*8 :: WEIGHT_UP,WEIGHT_dn<br>> 15 real*8 :: SS_up(3),SS_dn(3)<br>> 16 integer :: NE_up,NE_dn<br>> 17 integer :: nfile<br>> 18<br>> 19<br>> 20 nfile=8+1<br>> 21 if (MYROWHS.eq.0.and.MYCOLHS.eq.0) then<br>> 22 READ(nfile,end=998)<br>> SS_up(1),SS_up(2),SS_up(3),BNAME_up,NV_up,NE_up,WEIGHT_up<br>> 23 goto 111<br>> 24 998 ende(1)=1<br>> 25 111 continue<br>> 26 endif<br>> 27<br>> 28 nfile=8+2<br>> 29 if (MYROWHS.eq.0.and.MYCOLHS.eq.0) then<br>> 30 READ(nfile,end=999)<br>> SS_dn(1),SS_dn(2),SS_dn(3),BNAME_dn,NV_dn,NE_dn,WEIGHT_dn<br>> 31 goto 112<br>> 32 999 ende(2)=1<br>> 33 112 continue<br>> 34 endif<br>> 35<br>> 36 #ifdef Parallel<br>> 37 call mpi_bcast(ende,2,MPI_INTEGER,0,MPI_COMM_WORLD,ierr)<br>> 38 call mpi_barrier(MPI_COMM_WORLD,ierr)<br>> 39<br>> 40 if (ende(1).ne.1) then<br>> 41 call<br>> mpi_bcast(SS_up,3,MPI_DOUBLE_PRECISION,0,MPI_COMM_WORLD,ierr)<br>> 42 call<br>> mpi_bcast(BNAME_up,10,MPI_CHARACTER,0,MPI_COMM_WORLD,ierr)<br>> 43 call mpi_bcast(NV_up,1,MPI_INTEGER,0,MPI_COMM_WORLD,ierr)<br>> 44 call mpi_bcast(NE_up,1,MPI_INTEGER,0,MPI_COMM_WORLD,ierr)<br>> 45 call<br>> mpi_bcast(WEIGHT_up,1,MPI_DOUBLE_PRECISION,0,MPI_COMM_WORLD,ierr)<br>> 46 endif<br><br><br><br></p><blockquote style="padding-left: 5px; margin-right: 0px; margin-left: 5px; border-left-color: rgb(182, 182, 182); border-left-width: 2px; border-left-style: solid;" name="replyContent">-----原始邮件-----<br>
<b>发件人:</b> "Jiayi Wu" <jiayi_wu1009@yahoo.com><br>
<b>发送时间:</b> 2015年4月16日 星期四<br>
<b>收件人:</b> "wien@zeus.theochem.tuwien.ac.at" <wien@zeus.theochem.tuwien.ac.at>, "wien@zeus.theochem.tuwien.ac.at" <wien@zeus.theochem.tuwien.ac.at><br>
<b>抄送:</b> <br>
<b>主题:</b> [SPAM] [Wien] (no subject)<br><br><div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px;"><div id="yiv5095814556"><div id="yui_3_16_0_1_1429157642810_17130"><div id="yui_3_16_0_1_1429157642810_17129" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px; background-color: rgb(255, 255, 255);"><div id="yiv5095814556"><div id="yiv5095814556yui_3_16_0_1_1429157642810_15533"><div id="yiv5095814556yui_3_16_0_1_1429157642810_15532" style="color: rgb(0, 0, 0); font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif; font-size: 16px; background-color: rgb(255, 255, 255);"><div class="yiv5095814556" id="yiv5095814556yui_3_16_0_1_1429157642810_14704" dir="ltr"><span class="yiv5095814556" id="yiv5095814556yui_3_16_0_1_1429157642810_14706" style="line-height: 23px; font-family: Arial; font-size: 14px;">Dear wien2k users</span><tt class="yiv5095814556" id="yiv5095814556yui_3_16_0_1_1429157642810_14707" style="line-height: 23px; font-size: 14px;">:</tt><br class="yiv5095814556" style="line-height: 23px; font-family: Arial; font-size: 14px;"><span id="yiv5095814556yui_3_16_0_1_1429157642810_14705" style="line-height: 23px; font-family: Arial; font-size: 14px;">I am a new Wien2k user . I am running version 13.1 on debian7.7.0 compiling with gfortran. The purpose of my calculations is to get the DOS of Fe2CrAl including the spin-orbit coupling.</span><span style="line-height: 23px; font-family: Arial; font-size: 14px;"> </span><span id="yui_3_16_0_1_1429157642810_17520" style="line-height: 23px; font-family: Arial; font-size: 14px;">I am following the user guide for this calculation.</span></div><div id="yiv5095814556yui_3_16_0_1_1429157642810_14704" dir="ltr"><span class="yiv5095814556" style="line-height: 23px; font-family: Arial; font-size: 14px;"><br></span></div><div id="yiv5095814556yui_3_16_0_1_1429157642810_14704" dir="ltr"><span class="yiv5095814556" id="yiv5095814556yui_3_16_0_1_1429157642810_14731" style="line-height: 23px; font-family: Arial; font-size: 14px;">runsp_lapw</span><br class="yiv5095814556" style="line-height: 23px; font-family: Arial; font-size: 14px;"><span class="yiv5095814556" id="yiv5095814556yui_3_16_0_1_1429157642810_14729" style="line-height: 23px; font-family: Arial; font-size: 14px;">save_lapw case_nrel</span><br class="yiv5095814556" style="line-height: 23px; font-family: Arial; font-size: 14px;"><span class="yiv5095814556" style="line-height: 23px; font-family: Arial; font-size: 14px;">initso_lapw</span><br class="yiv5095814556" style="line-height: 23px; font-family: Arial; font-size: 14px;"><span class="yiv5095814556" id="yiv5095814556yui_3_16_0_1_1429157642810_14730" style="line-height: 23px; font-family: Arial; font-size: 14px;">runsp_lapw -so</span><br class="yiv5095814556" style="line-height: 23px; font-family: Arial; font-size: 14px;"><br class="yiv5095814556" style="line-height: 23px; font-family: Arial; font-size: 14px;"><span class="yiv5095814556" id="yiv5095814556yui_3_16_0_1_1429157642810_14746" style="line-height: 23px; font-family: Arial; font-size: 14px;">There are the case.inso</span><br class="yiv5095814556" style="line-height: 23px; font-family: Arial; font-size: 14px;"><span class="yiv5095814556" id="yui_3_16_0_1_1429157642810_17670" style="line-height: 23px; font-family: Arial; font-size: 14px;">WFFIL</span><br class="yiv5095814556" style="line-height: 23px; font-family: Arial; font-size: 14px;"><span class="yiv5095814556" id="yiv5095814556yui_3_16_0_1_1429157642810_14747" style="line-height: 23px; font-family: Arial; font-size: 14px;"> 4 1 0 llmax,ipr,kpot </span><br class="yiv5095814556" style="line-height: 23px; font-family: Arial; font-size: 14px;"><span class="yiv5095814556" id="yiv5095814556yui_3_16_0_1_1429157642810_14742" style="line-height: 23px; font-family: Arial; font-size: 14px;"> -10.0000 10.00000 emin,emax (output energy window)</span><br class="yiv5095814556" style="line-height: 23px; font-family: Arial; font-size: 14px;"><span class="yiv5095814556" id="yiv5095814556yui_3_16_0_1_1429157642810_14743" style="line-height: 23px; font-family: Arial; font-size: 14px;"> 1. 1. 1. direction of magnetization (lattice vectors)</span><br class="yiv5095814556" style="line-height: 23px; font-family: Arial; font-size: 14px;"><span class="yiv5095814556" id="yiv5095814556yui_3_16_0_1_1429157642810_14744" style="line-height: 23px; font-family: Arial; font-size: 14px;"> 2 number of atoms for which RLO is added</span><br class="yiv5095814556" style="line-height: 23px; font-family: Arial; font-size: 14px;"><span class="yiv5095814556" id="yiv5095814556yui_3_16_0_1_1429157642810_14745" style="line-height: 23px; font-family: Arial; font-size: 14px;"> 1 -4.97 0.0005 atom number,e-lo,de (case.in1), repeat NX times</span><br class="yiv5095814556" style="line-height: 23px; font-family: Arial; font-size: 14px;"><span class="yiv5095814556" id="yui_3_16_0_1_1429157642810_17515" style="line-height: 23px; font-family: Arial; font-size: 14px;"> 3 -4.97 0.0005 atom number,e-lo,de (case.in1), repeat NX times</span><br class="yiv5095814556" style="line-height: 23px; font-family: Arial; font-size: 14px;"><span class="yiv5095814556" id="yui_3_16_0_1_1429157642810_17669" style="line-height: 23px; font-family: Arial; font-size: 14px;"> 2 2,4 number of atoms for which SO is switch off; atoms</span><br class="yiv5095814556" style="line-height: 23px; font-family: Arial; font-size: 14px;"><br class="yiv5095814556" style="line-height: 23px; font-family: Arial; font-size: 14px;"><br class="yiv5095814556" style="line-height: 23px; font-family: Arial; font-size: 14px;"><span class="yiv5095814556" id="yui_3_16_0_1_1429157642810_17518" style="line-height: 23px; font-family: Arial; font-size: 14px;">But, it happens after I was running runsp_lapw -so . Checking the STDOUT I have the following:</span><br class="yiv5095814556" style="line-height: 23px; font-family: Arial; font-size: 14px;"><br class="yiv5095814556" style="line-height: 23px; font-family: Arial; font-size: 14px;"></div><pre class="yiv5095814556" id="yiv5095814556yui_3_16_0_1_1429157642810_14643" style="line-height: 23px; font-family: arial; font-size: 14px; -ms-word-wrap: break-word;">hup: Command not found.
STOP LAPW0 END
STOP LAPW1 END
STOP LAPW1 END
STOP LAPWSO END
STOP LAPW2 END
STOP LAPW2 END
STOP CORE END
STOP CORE END
At line 968 of file mixer.F (unit = 22, file = 'FeCrAlSi.scf')
Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker, possibly use REWIND or BACKSPACE
> stop error</pre><div id="yui_3_16_0_1_1429157642810_17172"><span class="yiv5095814556" id="yiv5095814556result_box" lang="en" style="line-height: 23px; font-family: Arial; font-size: 14px;"><span class="yiv5095814556" id="yui_3_16_0_1_1429157642810_17390">Have tried many methods, but those did not work. I</span> <span class="yiv5095814556" id="yui_3_16_0_1_1429157642810_17389">do not</span> <span class="yiv5095814556" id="yui_3_16_0_1_1429157642810_17171">know where was wrong and </span></span><span class="yiv5095814556" id="yiv5095814556result_box" lang="en" style="line-height: 23px; font-family: Arial; font-size: 14px;"><span class="yiv5095814556" id="yui_3_16_0_1_1429157642810_17388">how should I do</span></span><span class="yiv5095814556" id="yui_3_16_0_1_1429157642810_17394" style="line-height: 23px; font-family: Arial; font-size: 14px;">. Please help me, thanks!</span><br class="yiv5095814556" style="line-height: 23px; font-family: Arial; font-size: 14px;"><br class="yiv5095814556" style="line-height: 23px; font-family: Arial; font-size: 14px;"><span class="yiv5095814556" style="line-height: 23px; font-family: Arial; font-size: 14px;">Jiayi</span><br></div><div class="yiv5095814556" id="yui_3_16_0_1_1429157642810_17387"><br class="yiv5095814556"></div></div></div></div></div></div></div></div></blockquote><br><span>--<br><p>Zhi Li</p>
<p>Associate Profesor</p>
<p>School of Materials Science and Enginenring, Hefei University of Technology</p>
<p>TunXi Rd. 193, Hefei 230009, AnHui, China</p>
<p>Cellphone: 15715519289</p>
<p><a href="http://mse.hfut.edu.cn/zh/index/teacherinfo/tid/89" target="_blank">http://mse.hfut.edu.cn/zh/index/teacherinfo/tid/89</a></p><p><br></p></span>