[Wien] Compilation of Wien2k on tcsh (bash) shell --- question about parallel version

[Peter Blaha]

You are using in your script:

#!/bin/sh

and the error says: Ambiguous output redirect.

run_lapw -p  -ec 0.0001 -cc 0.001 -NI >/home/nanoenergy/a/qiub/third/STDOUT 2>&1

Probably the above line is incorrect in your script. (I don't know how to redirect
in the /bin/sh shell.


Bo Qiu schrieb:
> Dear users and developlers:
> 
> Recently I was trying to compile Wien2k_08 on a cluster which has the 
> information below:
> shell: tcsh; 4 computers, dual core em64t Xeon, AMD cpu. Ifort: 
> 10.0.023, mkl: 9.1.023
> 
> Firstly I tried to compile under tcsh shell, but it keeps complaining:
> ld: incompatible library files: ... skipping lmkl_lapack ...
> 
> and something like that. So I switched to bash shell. under bash shell, 
> I set the compilation flags like below:
> 
> current:FOPT:-FR -mp1 -w -prec_div -pad -ip -DINTEL_VML
> current:FPOPT:
> current:LDFLAGS:-L/home/nanoenergy/a/qiub/intel/fce/10.0.023/lib -lguide 
> -lpthread -static
> current:DPARALLEL:'-DParallel'
> current:R_LIBS:-L/home/nanoenergy/a/qiub/intel/mkl/9.1.023/lib/em64t 
> -static -lmkl_lapack -lmkl_em64t -lguide -lpthread
> current:RP_LIBS:
> 
> With such settings, compilation was successful, and I continued working 
> in bash shell and set ./userconfig_lapw accordingly. Also  I ran  w2web  
> in  bash shell. Then I tested the serial version, it worked perfectly 
> well. However, when I tried to run the parallel version, it didn't work,
> .machines file has already been prepared under the case folder:
> 1:nanoenergy03.ecn.purdue.edu <http://nanoenergy03.ecn.purdue.edu>
> 1:nanoenergy02.ecn.purdue.edu <http://nanoenergy02.ecn.purdue.edu>
> 1:nanoenergy01.ecn.purdue.edu <http://nanoenergy01.ecn.purdue.edu>
> 1:nanoenergy.ecn.purdue.edu <http://nanoenergy.ecn.purdue.edu>
> granularity:1
> 
> ssh was properly set.
> parallel was run using w2web and the script in Configuration was set as:
> pbs=cat %f >> w2webjob;chmod +x w2webjob;qsub w2webjob
> 
> However, after submitting the jobscript, it quitted after a few seconds. 
> I went to the case folder and open the error file for w2webjob, it only 
> said:
> Ambiguous output redirect.
> 
> I checked the automatically produced w2webjob, it is:
> 
> #PBS -l nodes=4,cput=24:00:00,walltime=24:00:00
> #PBS -me -M 200210qb at gmail.com <mailto:200210qb at gmail.com>
> #!/bin/sh
> date
> cd /home/nanoenergy/a/qiub/third
> run_lapw -p  -ec 0.0001 -cc 0.001 -NI 
>  >/home/nanoenergy/a/qiub/third/STDOUT 2>&1
> 
> rm /home/nanoenergy/a/qiub/third/.command.361001.4727
> 
> I tried for a while but still didn't get a clue, could you please help 
> me with this? Thanks a lot!
> 
> Sincerely,
> Bo
> 
> 
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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