Roger Mason

Hello, I am trying to run xsd2pgschema on FreeBSD 13.3. I have the following setup: xsd2pgschema.jar@ -> xsd2pgschema-jdk17.jar I have created a script to start the application: !/usr/local/bin/zsh -f export JAVA_OPT_X2P="--add-opens java.base/java.lang=ALL-UNNAMED --add-opens java.base/java.math=ALL-UNNAMED --add-opens java.base/java.util=ALL-UNNAMED --add-opens java.base/java.util.concurrent=ALL-UNNAMED --add-opens java.base/java.net=ALL-UNNAMED --add-opens java.base/java.text=ALL-UNNAMED --add-opens...

It turned out that using gmake -jn was the culprit. Sorry for the noise. Thanks, Roger

Hello, I compiled elk-9.5.14 with the attached make.inc. When I run 'gmake test' all the tests crash like this: Running test in directory test_035... Abort(134862095): Fatal error in internal_Init: Other MPI error, error stack: internal_Init(66)....: MPI_Init(argc=0x0, argv=0x0) failed MPII_Init_thread(222): gpu_init failed I'm using: mpifort -v mpifort for MPICH version 4.1.3 Using built-in specs. COLLECT_GCC=gfortran13 COLLECT_LTO_WRAPPER=/usr/local/libexec/gcc13/gcc/x86_64-portbld-freebsd13.2/13.2.0/lto-wrapper...

Hello, I have added GlusterFS to my small home cluster so as to be able to run MPI jobs. I am encountering a crash when I run a job on the gluster volume: Elk code version 7.1.14 started Number of MPI processes : 1 Number of OpenMP threads per MPI process : 4 Total number of threads : 4 Maximum OpenMP nesting level : 4 Number of threads at first nesting level : 4 Number of MKL threads : 4 Info(elk): current task : 2 Info(checkmt): reduced muffin-tin radius of species 1 (Si) from 2.2000 to 1.6416...

Hello Anton, No I did not, on the grounds that the structure is well known. I will try that. Thanks, Roger

elk.in attached

Hello, I've been trying for some time to calculate the volume-energy EoS of alpha quartz. I thank all those who have helped me in the past. I have obtained a smooth volume-energy curve and fitted it using elk's eos utility with the result given below: alpha-Quartz Universal EOS Vinet P et al., J. Phys.: Condens. Matter 1, p1941 (1989) (Default units are atomic: Hartree, Bohr etc.) V0 = 812.4590686 E0 = -1322.618525 B0 = 0.6214049845E-02 B0' = 4.773593001 B0 (GPa) = 182.8236277 The bulk modulus (182.8...

Hi Kay, Roger Mason rmason@mun.ca writes: I'm now attempting to compile on a cluster to which I have access but getting a compilation failure. Ah. Forgot to copy over mkl_dfti.f90. Compilation continues. Thanks again, Roger