[QE-users] International Green Technology Competition by Materials Square

2022-11-03 Thread Dr.Mosab Banisalman
Dear colleagues, We are excited to announce that Materials Square is organizing the International Green Technology Competition. ☀️This competition will be open to all researchers from different research institutes in the world. The competition will give the chance for 10 different teams to run

Re: [QE-users] Again Fatal error in PMPI_Comm_free

2022-11-03 Thread Yang Liu
Sorry, I got it wrong. I checked the configure log, QE never downloaded and compiled scalapack. It just called the scalapack libs. In my case, QE (before 7.1) never used parallel subspace diagonalization algorithm without turning on scalapack during compilation. Now in 7.1, QE makes decision o

Re: [QE-users] Again Fatal error in PMPI_Comm_free

2022-11-03 Thread Paolo Giannozzi
On 11/3/22 16:09, Yang Liu wrote: When I compiled QE-7.1, 7.0 or 6.x (using Intel compilers and Intel MKL), what I got by default in "make.inc" after "configure" was: DFLAGS = -D_DFTI -D_MPI SCALAPACK_LIBS = so: scalapack is not found I had to manually put the option "-D_SCALAPACK" and t

Re: [QE-users] Again Fatal error in PMPI_Comm_free

2022-11-03 Thread Yang Liu
>> When I compiled QE7.1, it seemed that the Scalapack was automatically >> installed without being explicitly turned on in the make.inc file (I'm >> not sure if I am right). > "configure" by default tries to link Scalapack if present. If it > succeeds, it adds to "make.inc" a preprocessing op

Re: [QE-users] error compiling QE: gen_us_dj_gpu.f90, "Cannot open module file 'device_fbuff_m.mod' "

2022-11-03 Thread Paolo Giannozzi
"rm install/libcuda_devxlib; make libcuda" should show why a module is missing Paolo On 11/1/22 10:29, dldu...@uco.es wrote: Dear Quantum Espresso users,  I'm trying to install QE, but I have the following error message when I do "make all" (the compilation stops there): gen_us_dj_gpu.f90

Re: [QE-users] Again Fatal error in PMPI_Comm_free

2022-11-03 Thread Paolo Giannozzi
On 11/3/22 13:28, Yang Liu wrote: When I compiled QE7.1, it seemed that the Scalapack was automatically installed without being explicitly turned on in the make.inc file (I'm not sure if I am right). "configure" by default tries to link Scalapack if present. If it succeeds, it adds to "make

Re: [QE-users] Again Fatal error in PMPI_Comm_free

2022-11-03 Thread Yang Liu
Hi When I compiled QE7.1, it seemed that the Scalapack was automatically installed without being explicitly turned on in the make.inc file (I'm not sure if I am right). Could it be some conflicts between the Scalapack and Intel compilers? Mr. Yang Liu -

Re: [QE-users] users Digest, Vol 184, Issue 3

2022-11-03 Thread Yang Liu
Hi When I compiled QE7.1, it seemed that the Scalapack was automatically installed without being explicitly turned on in the make.inc file (I'm not sure if I am right). Could it be some conflicts between the Scalapack and Intel compilers? Mr. Yang Liu -