I can't actually see your cell and param file, maybe the attachment didn't work for some reason?

Hi, Phillip

I have added SYMMETRY_GENERATE :TRUE keywork and it works. Thank you.

I've added SYMMETRY_GENERATE :TRUE in my .param file as well, and it says

Label "symmetry_generate" not in keyword list

Current trace stack:

parameters_read

castep_read_inputs

castep

Bruno Poti e Silva can you help me please?

Dear Singh

This keyword is to add in .cell file.

Best wishes,

Oh, Thanks for the quick reply, Its working now. Thank you so much

Philip James Hasnip can you help with this?

while a dryrun says " DRYRUN finished ... |

| No problems found with input files.

when I try to run it normally, I face this error-

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

#0 0x7f3f87a04aa1 in ???

#1 0x7f3f87a04075 in ???

#0 0x7f46ca922aa1 in ???

#1 0x7f46ca922075 in ???

#0 0x7f5dc8b90aa1 in ???

#1 0x7f5dc8b90075 in ???

#0 0x7f8a451e7aa1 in ???

#1 0x7f8a451e7075 in ???

#2 0x7f8a4299532f in ???

#0 0x7f14a9359aa1 in ???

#1 0x7f14a9359075 in ???

#2 0x7f14a6b0532f in ???

#0 0x7fc133d75aa1 in ???

#1 0x7fc133d75075 in ???

#2 0x7fc13151532f in ???

#0 0x7f9b088edaa1 in ???

#1 0x7f9b088ed075 in ???

#2 0x7f9b0609532f in ???

#0 0x7f0e69d1eaa1 in ???

#1 0x7f0e69d1e075 in ???

#2 0x7f0e674c532f in ???

#2 0x7f3f851a532f in ???

#2 0x7f5dc633532f in ???

#2 0x7f46c80c532f in ???

#3 0x7fc132a5edcb in __nlxc_MOD_nlxc_calculate

at ../../../Source/Functional/nlxc.f90:725

#3 0x7f5dc7879dcb in __nlxc_MOD_nlxc_calculate

at ../../../Source/Functional/nlxc.f90:725

#3 0x7f46c960bdcb in __nlxc_MOD_nlxc_calculate

at ../../../Source/Functional/nlxc.f90:725

#3 0x7f9b075d6dcb in __nlxc_MOD_nlxc_calculate

at ../../../Source/Functional/nlxc.f90:725

#3 0x7f0e68a07dcb in __nlxc_MOD_nlxc_calculate

at ../../../Source/Functional/nlxc.f90:725

#3 0x7f3f866eddcb in __nlxc_MOD_nlxc_calculate

at ../../../Source/Functional/nlxc.f90:725

#3 0x7f8a43ed0dcb in __nlxc_MOD_nlxc_calculate

at ../../../Source/Functional/nlxc.f90:725

#3 0x7f14a8042dcb in __nlxc_MOD_nlxc_calculate

at ../../../Source/Functional/nlxc.f90:725

#4 0x7f5dc71c4d16 in electronic_prepare_h

at ../../../Source/Functional/electronic.f90:2372

#4 0x7f8a4381bd16 in electronic_prepare_h

at ../../../Source/Functional/electronic.f90:2372

#4 0x7f14a798dd16 in electronic_prepare_h

at ../../../Source/Functional/electronic.f90:2372

#4 0x7f46c8f56d16 in electronic_prepare_h

at ../../../Source/Functional/electronic.f90:2372

#4 0x7fc1323a9d16 in electronic_prepare_h

at ../../../Source/Functional/electronic.f90:2372

#4 0x7f9b06f21d16 in electronic_prepare_h

at ../../../Source/Functional/electronic.f90:2372

#5 0x7f9b06f84994 in __electronic_MOD_electronic_minimisation

at ../../../Source/Functional/electronic.f90:882

#4 0x7f0e68352d16 in electronic_prepare_h

at ../../../Source/Functional/electronic.f90:2372

#5 0x7f0e683b5994 in __electronic_MOD_electronic_minimisation

at ../../../Source/Functional/electronic.f90:882

#4 0x7f3f86038d16 in electronic_prepare_h

at ../../../Source/Functional/electronic.f90:2372

#5 0x7f3f8609b994 in __electronic_MOD_electronic_minimisation

at ../../../Source/Functional/electronic.f90:882

#5 0x7f46c8fb9994 in __electronic_MOD_electronic_minimisation

at ../../../Source/Functional/electronic.f90:882

#5 0x7fc13240c994 in __electronic_MOD_electronic_minimisation

at ../../../Source/Functional/electronic.f90:882

#5 0x7f5dc7227994 in __electronic_MOD_electronic_minimisation

at ../../../Source/Functional/electronic.f90:882

#5 0x7f8a4387e994 in __electronic_MOD_electronic_minimisation

at ../../../Source/Functional/electronic.f90:882

#5 0x7f14a79f0994 in __electronic_MOD_electronic_minimisation

at ../../../Source/Functional/electronic.f90:882

#6 0x7f46c8ea406e in check_elec_ground_state

at ../../../Source/Functional/castep.f90:2156

#6 0x7f0e682a006e in check_elec_ground_state

at ../../../Source/Functional/castep.f90:2156

#6 0x7fc1322f706e in check_elec_ground_state

at ../../../Source/Functional/castep.f90:2156

#6 0x7f5dc711206e in check_elec_ground_state

at ../../../Source/Functional/castep.f90:2156

#7 0x7f5dc712a139 in __castep_MOD_castep_find_groundstate

at ../../../Source/Functional/castep.f90:1158

#6 0x7f8a4376906e in check_elec_ground_state

at ../../../Source/Functional/castep.f90:2156

#6 0x7f14a78db06e in check_elec_ground_state

at ../../../Source/Functional/castep.f90:2156

#6 0x7f9b06e6f06e in check_elec_ground_state

at ../../../Source/Functional/castep.f90:2156

#6 0x7f3f85f8606e in check_elec_ground_state

at ../../../Source/Functional/castep.f90:2156

#8 0x7f5dc70eae62 in MAIN__

at ../../../Source/main.f90:80

#7 0x7f3f85f9e139 in __castep_MOD_castep_find_groundstate

at ../../../Source/Functional/castep.f90:1158

#7 0x7f8a43781139 in __castep_MOD_castep_find_groundstate

at ../../../Source/Functional/castep.f90:1158

#8 0x7f8a43741e62 in MAIN__

at ../../../Source/main.f90:80

#8 0x7f3f85f5ee62 in MAIN__

at ../../../Source/main.f90:80

#7 0x7f9b06e87139 in __castep_MOD_castep_find_groundstate

at ../../../Source/Functional/castep.f90:1158

#7 0x7fc13230f139 in __castep_MOD_castep_find_groundstate

at ../../../Source/Functional/castep.f90:1158

#8 0x7fc1322cfe62 in MAIN__

at ../../../Source/main.f90:80

#7 0x7f14a78f3139 in __castep_MOD_castep_find_groundstate

at ../../../Source/Functional/castep.f90:1158

#7 0x7f46c8ebc139 in __castep_MOD_castep_find_groundstate

at ../../../Source/Functional/castep.f90:1158

#7 0x7f0e682b8139 in __castep_MOD_castep_find_groundstate

at ../../../Source/Functional/castep.f90:1158

#8 0x7f14a78b3e62 in MAIN__

at ../../../Source/main.f90:80

#8 0x7f9b06e47e62 in MAIN__

at ../../../Source/main.f90:80

#8 0x7f46c8e7ce62 in MAIN__

at ../../../Source/main.f90:80

#8 0x7f0e68278e62 in MAIN__

at ../../../Source/main.f90:80

#9 0x7f5dc70e7628 in main

at ../../../Source/main.f90:32

#9 0x7fc1322cc628 in main

at ../../../Source/main.f90:32

#9 0x7f46c8e79628 in main

at ../../../Source/main.f90:32

#9 0x7f9b06e44628 in main

at ../../../Source/main.f90:32

#9 0x7f14a78b0628 in main

at ../../../Source/main.f90:32

#9 0x7f0e68275628 in main

at ../../../Source/main.f90:32

#9 0x7f3f85f5b628 in main

at ../../../Source/main.f90:32

#9 0x7f8a4373e628 in main

at ../../../Source/main.f90:32

--------------------------------------------------------------------------

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 0 with PID 0 on node DESKTOP exited on signal 11 (Segmentation fault).

--------------------------------------------------------------------------

Dear Singh,

Can you attach your .cell and .param files?

Can you tell whats wrong with it?

I'm directly using Castep for the calculation (with "mpirun castep.mpi Cs2SnI6)it runs for sometime and then show this msg.

Also, I tried it with simpler settings as well as simpler molecules (eg: Silicon) and the didn't failed.... Maybe main issue is the functional?

(I'm using a system with 32GB RAM with i7 processor and has enough space in disk drive)

Dear Singh,

Your files are ok. I think that you can check the compilation of CASTEP in your pc. I think you can find some aswers in the CASTEP forum.

Okay, I'll check. Thank you for your response

Yashwant Kumar Singh do you solve the problem?

Yashwant Kumar Singh your computer is running out of RAM for the calculation. Linux (like Unix) has a memory allocation model which doesn't work well in these circumstances. It's called "allocate-on-write" and it means that when a program asks for a large chunk of memory, Linux pretends it's alright even if it isn't, and only actually allocates the memory when the program tries to write to it. In this case line 725 is zeroing the NLXC internal data, which is when Linux actually tries to allocate it - and fails.

What's the memory estimate in your .castep file? You could try using OpenMP threads instead of MPI processes, which will be a bit slower but will use less RAM. You can activate this by setting the environment variable CASTEP_NUM_THREADS to the number of threads you would like.

If you're using FFTW3 for your FFT library, you can also use threads to parallelise that, which can help NLXC even more. Use the environment variable CASTEP_FFT_NUM_THREADS to set that -- it can be set to the same value as CASTEP_NUM_THREADS if you like, they don't conflict.

Just be aware that this will mean any CASTEP program launched from that terminal will use that number of threads, until you change or unset the environment variable(s).

Thank you for your reply!!!

I've attached a dryrun file, I'm quite new to castep and also don't know much about coding and all.

Can you tell me How much memory it require to run my calculation. I'm okay with slow calculation, I want it to just do it.

I'm running a PC with following specs:

Processor 11th Gen Intel(R) Core(TM) i7-11700 @ 2.50GHz 2.50 GHz

Installed RAM 32.0 GB (31.8 GB usable)

Storage 932 GB HDD WDC

Graphics Card Intel(R) UHD Graphics 750 (128 MB)

System Type 64-bit operating system, x64-based processor