Dear Wien2k users and developers, I am using wienncm to do some non-collinear magnetic calculations. I have compiled both wien2k 17.1 and wienncm successfully, and I am able to run wien2k in both serial and parallel mode. But the noncollinear calculations always crush at the lapw1 level for wienncm. To be specific, I tried to re-calculate the uo2_3k example in serial mode on a cluster with ifort compiler and mkl libraries (version 2013_sp1.2.144), but got the following error:
*** glibc detected *** /home/jpliu/WIENNCM/lapw1c: free(): corrupted unsorted chunks: 0x0000000002516ea0 I did the same calculation with wienncm on a different cluster on which a different version of ifort and mkl (composer_xe_2015.2.164) is installed. Again, the code is compiled without any error report, and wien2k runs perfectly, but wienncm crushes at the lapw1 step with the following error message: *** glibc detected *** /home/jpliu/WIENNCM/lapw1c: double free or corruption (out): 0x00000000012afaf0 *** Such errors look similar to the "blocksize" bug as shown in the following link: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2015-March/022545.html But I am not sure. May it is due to the incompatibility between wien2k 17.1 and wienncm? Attached please see the full error reports (error1 and error2). I would appreciate your help. Jianpeng
error1
Description: Binary data
error2
Description: Binary data
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