 Re: make esp ( No.1 ) |
- Date: 2022/07/22 03:36
- Name: Naoya Yamaguchi
- Hi,
For the Windows PC, You can follow http://www.openmx-square.org/Installation_OpenMX_WSL_EN.pdf to prepare an appropriate makefile.
Or, if you use Debian 11 (bullseye) or Ubuntu 20.04 LTS (focal)
You can get a deb file of the OpenMX including the binary file "esp" from
https://github.com/Ncmexp2717/OpenMX-deb
If you use it, you can skip editing `makefile`. In this case, you can run it with a `esp` command as follows.
$ esp met -c 0 -s 1.4 2.0
Regards,
Naoya Yamaguchi
|
| Re: make esp ( No.2 ) |
- Date: 2022/07/22 22:03
- Name: Mehdi Vejdanihemmat <m.vejdanih@basu.ac.ir>
- Dear Dr. Yamaguchi,
I installed openmx_3.9.9-2_amd64.deb, But my calculation cannot be performed. For example for Methane.dat, I get this:
mehdi@mehdi:~/additional/openmx3.9/Methane$ mpirun -np 2 openmx Methane.dat
--------------------------------------------------------------------------
Primary job terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun noticed that process rank 1 with PID 0 on node mehdi exited on signal 4 (Illegal instruction).
--------------------------------------------------------------------------
Regards,
Mehdi Vejdanihemmat
|
| Re: make esp ( No.3 ) |
- Date: 2022/07/23 03:04
- Name: Naoya Yamaguchi
- Dear Mehdi Vejdanihemmat,
How about `esp`?
I think it is enough if you are able to use `esp`.
If it doesn't work, what is the OS of your computer?
Regards,
Naoya Yamaguchi
|
| Re: make esp ( No.4 ) |
- Date: 2022/07/23 05:31
- Name: Mehdi Vejdanihemmat <m.vejdanih@basu.ac.ir>
- Dear Dr. Yamaguchi,
I meant, after installing new version of OpenMX (3.9.9-2), the scf calculation is not performed and the comments mentioned above appear.
my makefile:
MKLROOT = /opt/intel/mkl
CC = mpicc -O3 -xHOST -ip -no-prec-div -qopenmp -I/opt/intel/mkl/include/fftw
FC = mpif90 -O3 -xHOST -ip -no-prec-div -qopenmp
LIB= -L${MKLROOT}/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -lmkl_blacs_openmpi_lp64 -lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -liomp5 -lpthread -lm -ldl
and I am using Ubuntu 20.04 LTS. My laptop OS type is 64-bit.
Best wishes,
Mehdi Vejdanihemmat
|
| Re: make esp ( No.5 ) |
- Date: 2022/07/23 17:30
- Name: Naoya Yamaguchi
- Dear Mehdi Vejdanihemmat,
Can you try the following?
$ openmx Methane.dat
Regards,
Naoya Yamaguchi
|
| Re: make esp ( No.6 ) |
- Date: 2022/07/23 17:41
- Name: Mehdi Vejdanihemmat <m.vejdanih@basu.ac.ir>
- Dear Dr. Yamaguchi,
mehdi@mehdi:~/additional/openmx3.9/Methane$ openmx Methane.dat
Illegal instruction (core dumped)
regards,
Mehdi
|
| Re: make esp ( No.7 ) |
- Date: 2022/07/23 19:19
- Name: Naoya Yamaguchi
- Dear Mehdi,
Your CPU might not be compatible with the deb file.
Just in case, what are output for the following commands?
$ uname -a
$ cat /proc/cpuinfo | tail -n 27
Regards,
Naoya Yamaguchi
|
| Re: make esp ( No.8 ) |
- Date: 2022/07/23 21:33
- Name: Mehdi Vejdanihemmat <m.vejdanih@basu.ac.ir>
- Dear Dr. Yamaguchi,
$ uname -a
Linux mehdi 5.15.0-41-generic #44~20.04.1-Ubuntu SMP Fri Jun 24 13:27:29 UTC 2022 x86_64 x86_64 x86_64 GNU/Linux
$ cat /proc/cpuinfo | tail -n 27
vendor_id : GenuineIntel
cpu family : 6
model : 37
model name : Intel(R) Core(TM) i5 CPU M 480 @ 2.67GHz
stepping : 5
microcode : 0x7
cpu MHz : 1197.000
cache size : 3072 KB
physical id : 0
siblings : 4
core id : 2
cpu cores : 2
apicid : 5
initial apicid : 5
fpu : yes
fpu_exception : yes
cpuid level : 11
wp : yes
flags : fpu vme de pse tsc msr pae mce cx8 apic sep mtrr pge mca cmov pat pse36 clflush dts acpi mmx fxsr sse sse2 ht tm pbe syscall nx rdtscp lm constant_tsc arch_perfmon pebs bts rep_good nopl xtopology nonstop_tsc cpuid aperfmperf pni dtes64 monitor ds_cpl vmx est tm2 ssse3 cx16 xtpr pdcm pcid sse4_1 sse4_2 popcnt lahf_lm pti ssbd ibrs ibpb stibp tpr_shadow vnmi flexpriority ept vpid dtherm ida arat flush_l1d
vmx flags : vnmi preemption_timer invvpid ept_x_only flexpriority tsc_offset vtpr mtf vapic ept vpid unrestricted_guest
bugs : cpu_meltdown spectre_v1 spectre_v2 spec_store_bypass l1tf mds swapgs itlb_multihit
bogomips : 5320.25
clflush size : 64
cache_alignment : 64
address sizes : 36 bits physical, 48 bits virtual
power management:
regards,
Mehdi
 |
| Re: make esp ( No.9 ) |
- Date: 2022/07/23 23:30
- Name: Naoya Yamaguchi
- Dear Mehdi,
The CPU is too old to run the deb file. You need the source install.
An example of parameters in makefile for Ubuntu 20.04 LTS (focal) is as follows.
CC = mpicc -O3 -march=native -ffast-math -fopenmp -fcommon
FC = mpif90 -O3 -march=native -ffast-math -fopenmp -fallow-argument-mismatch
LIB= -lscalapack-openmpi -llapack -lblas -lfftw3 -lmpi_mpifh -lgomp -lpthread -lm -ldl -lgfortran
Or, you can follow pp. 10-21 of http://www.openmx-square.org/Installation_OpenMX_WSL_EN.pdf .
Regards,
Naoya Yamaguchi
|
| Re: make esp ( No.10 ) |
- Date: 2022/07/24 07:03
- Name: Mehdi Vejdanihemmat <m.vejdanih@gmail.com>
- Dear Dr. Yamaguchi,
Thank you very much for your kind help. I uninstalled OpenMX 3.9.9-2 and installed regular OpenMX 3.9 by the method you suggested.
Best wishes,
Mehdi Vejdanihemmat
|
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