Dear all,
There is an error when I run the example02. The error message as shown below. [root@yhl-192 example02]# ./run_example /opt/software/espresso-5.1/PW/examples/example02 : starting This example shows how to use pw.x to compute the equilibrium geometry of a simple molecule, CO, and of an Al (001) slab. In the latter case the relaxation is performed in two ways: 1) using the quasi-Newton BFGS algorithm 2) using a damped dynamics algorithm. executables directory: /opt/software/espresso-5.1/bin pseudo directory: /opt/software/espresso-5.1/pseudo temporary directory: /opt/software/espresso-5.1/tempdir checking that needed directories and files exist... Downloading O.pz-rrkjus.UPF to /opt/software/espresso-5.1/pseudo... Downloading C.pz-rrkjus.UPF to /opt/software/espresso-5.1/pseudo... done running pw.x as: /opt/software/espresso-5.1/bin/pw.x -nk 1 -nd 1 -nb 1 -nt 1 running the geometry relaxation for CO.../opt/software/espresso-5.1/bin/pw.x: error while loading shared libraries: libmkl_intel_lp64.so: cannot open shared object file: No such file or directory Error condition encountered during test: exit status = 127 Aborting But when I run my calculation work, it runs well. Anyone can tell me what is wrong? Thanks in advance! Best Regards! Yu Hailin College of Physics & Electronic Enginerring, Changshu Institute of Technology China
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
