cc-pVQZ error - update: cc-pVTZ runs fine #338

mmutugi · 2024-06-04T22:41:43Z

mmutugi
Jun 4, 2024

I have been running 6-31g, and cc-pVDZ, all successfully but cc-pVQZ returns this error. Any solns?:

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.

Backtrace for this error:

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

Backtrace for this error:
*** Error in `/home/mm207/qp2/src/fci/fci': free(): invalid size: 0x00007f70fd4830f0 ***
======= Backtrace: =========
/lib64/libc.so.6(+0x81489)[0x7f712013d489]
/home/mm207/qp2/src/fci/fci[0x572d1a]
/home/mm207/qp2/src/fci/fci[0x575e51]
/home/mm207/qp2/src/fci/fci[0x57c749]
/home/mm207/qp2/src/fci/fci[0x43b28c]
/opt/apps/software/GCCcore/12.3.0/lib64/libgomp.so.1(+0x1ddbe)[0x7f7128211dbe]
/lib64/libpthread.so.0(+0x7dd5)[0x7f71228f9dd5]
/lib64/libc.so.6(clone+0x6d)[0x7f71201b9ead]
======= Memory map: ========
00400000-00405000 r--p 00000000 00:26 169895209                          /home/mm207/qp2/src/fci/fci
00405000-0067c000 r-xp 00005000 00:26 169895209                          /home/mm207/qp2/src/fci/fci
0067c000-006f5000 r--p 0027c000 00:26 169895209                          /home/mm207/qp2/src/fci/fci
006f5000-006f6000 r--p 002f4000 00:26 169895209                          /home/mm207/qp2/src/fci/fci
006f6000-006fb000 rw-p 002f5000 00:26 169895209                          /home/mm207/qp2/src/fci/fci
006fb000-00714000 rw-p 00000000 00:00 0 
01298000-0d888000 rw-p 00000000 00:00 0                                  [heap]
7f6f8cd15000-7f700cd16000 rw-p 00000000 00:00 0 
7f7068000000-7f706ad59000 rw-p 00000000 00:00 0 
7f706ad59000-7f706c000000 ---p 00000000 00:00 0 
7f706c000000-7f706c835000 rw-p 00000000 00:00 0 
7f706c835000-7f7070000000 ---p 00000000 00:00 0 
7f7070000000-7f7071e81000 rw-p 00000000 00:00 0 
7f7071e81000-7f7074000000 ---p 00000000 00:00 0 
7f70cc000000-7f70cc021000 rw-p 00000000 00:00 0 
7f70cc021000-7f70d0000000 ---p 00000000 00:00 0 
7f70d4000000-7f70d4021000 rw-p 00000000 00:00 0 
7f70d4021000-7f70d8000000 ---p 00000000 00:00 0 
7f70d8000000-7f70d8021000 rw-p 00000000 00:00 0 
7f70d8021000-7f70dc000000 ---p 00000000 00:00 0 
7f70dc000000-7f70dc021000 rw-p 00000000 00:00 0 
7f70dc021000-7f70e0000000 ---p 00000000 00:00 0 
7f70e0000000-7f70e0021000 rw-p 00000000 00:00 0 
7f70e0021000-7f70e4000000 ---p 00000000 00:00 0 
7f70e4000000-7f70e4021000 rw-p 00000000 00:00 0 
7f70e4021000-7f70e8000000 ---p 00000000 00:00 0 
7f70e8e6b000-7f70e8f5a000 r--p 00000000 00:28 51966923                   /opt/apps/software/imkl/2023.1.0/mkl/2023.1.0/lib/intel64/libmkl_avx.so.2
7f70e8f5a000-7f70ebda6000 r-xp 000ef000 00:28 51966923                   /opt/apps/software/imkl/2023.1.0/mkl/2023.1.0/lib/intel64/libmkl_avx.so.2
7f70ebda6000-7f70ebfe9000 r--p 02f3b000 00:28 51966923                   /opt/apps/software/imkl/2023.1.0/mkl/2023.1.0/lib/intel64/libmkl_avx.so.2
7f70ebfe9000-7f70ebfea000 ---p 0317e000 00:28 51966923                   /opt/apps/software/imkl/2023.1.0/mkl/2023.1.0/lib/intel64/libmkl_avx.so.2
7f70ebfea000-7f70ebff0000 r--p 0317e000 00:28 51966923                   /opt/apps/software/imkl/2023.1.0/mkl/2023.1.0/lib/intel64/libmkl_avx.so.2
7f70ebff0000-7f70ebffe000 rw-p 03184000 00:28 51966923                   /opt/apps/software/imkl/2023.1.0/mkl/2023.1.0/lib/intel64/libmkl_avx.so.2
7f70ebffe000-7f70ec000000 rw-p 00000000 00:00 0 
7f70ec000000-7f70ec02b000 rw-p 00000000 00:00 0 
7f70ec02b000-7f70f0000000 ---p 00000000 00:00 0 
7f70f0f7c000-7f70f14fc000 rw-p 00000000 00:00 0 
7f70f1a7c000-7f70f1ffc000 rw-p 00000000 00:00 0 
7f70f1ffc000-7f70f1ffd000 ---p 00000000 00:00 0 
7f70f1ffd000-7f70f27fd000 rw-p 00000000 00:00 0 
7f70f3500000-7f70f3a80000 rw-p 00000000 00:00 0 
7f70f4000000-7f70f4078000 rw-p 00000000 00:00 0 
7f70f4078000-7f70f8000000 ---p 00000000 00:00 0 
7f70f8000000-7f70f8053000 rw-p 00000000 00:00 0 
7f70f8053000-7f70fc000000 ---p 00000000 00:00 0 
7f70fc000000-7f70fdde5000 rw-p 00000000 00:00 0 
7f70fdde5000-7f7100000000 ---p 00000000 00:00 0 
7f7100000000-7f7103f92000 rw-p 00000000 00:00 0 
7f7103f92000-7f7104000000 ---p 00000000 00:00 0 
7f7104000000-7f7107fe8000 rw-p 00000000 00:00 0 
7f7107fe8000-7f7108000000 ---p 00000000 00:00 0 
7f7108000000-7f710b285000 rw-p 00000000 00:00 0 
7f710b285000-7f710c000000 ---p 00000000 00:00 0 
7f710c000000-7f710ff90000 rw-p 00000000 00:00 0 
7f710ff90000-7f7110000000 ---p 00000000 00:00 0 
7f7110000000-7f7113aab000 rw-p 00000000 00:00 0 
7f7113aab000-7f7114000000 ---p 00000000 00:00 0 
7f7114000000-7f71155b3000 rw-p 00000000 00:00 0 
7f71155b3000-7f7118000000 ---p 00000000 00:00 0 
7f7118368000-7f711838f000 rw-p 00000000 00:00 0 
7f71184bf000-7f7118517000 r--p 00000000 00:28 51966967                   /opt/apps/software/imkl/2023.1.0/mkl/2023.1.0/lib/intel64/libmkl_vml_avx.so.2
7f7118517000-7f7118e8c000 r-xp 00058000 00:28 51966967                   /opt/apps/software/imkl/2023.1.0/mkl/2023.1.0/lib/intel64/libmkl_vml_avx.so.2
7f7118e8c000-7f7119372000 r--p 009cd000 00:28 51966967                   /opt/apps/software/imkl/2023.1.0/mkl/2023.1.0/lib/intel64/libmkl_vml_avx.so.2
7f7119372000-7f7119373000 ---p 00eb3000 00:28 51966967                   /opt/apps/software/imkl/2023.1.0/mkl/2023.1.0/lib/intel64/libmkl_vml_avx.so.2
7f7119373000-7f7119377000 r--p 00eb3000 00:28 51966967                   /opt/apps/software/imkl/2023.1.0/mkl/2023.1.0/lib/intel64/libmkl_vml_avx.so.2
7f7119377000-7f7119390000 rw-p 00eb7000 00:28 51966967                   /opt/apps/software/imkl/2023.1.0/mkl/2023.1.0/lib/intel64/libmkl_vml_avx.so.2
7f7119390000-7f7119391000 rw-p 00000000 00:00 0 
7f7119acf000-7f7119bb9000 rw-p 00000000 00:00 0 
7f7119bce000-7f7119c91000 rw-p 00000000 00:00 0 
7f7119c91000-7f7119ced000 r--p 007c6000 00:26 169895209                  /home/mm207/qp2/src/fci/fci
7f7119ced000-7f7119d31000 r--p 00783000 00:26 169895209                  /home/mm207/qp2/src/fci/fci
7f7119d31000-7f7119d33000 r--p 00821000 00:26 169895209                  /home/mm207/qp2/src/fci/fci
7f7119d33000-7f7119d8f000 r--p 007c6000 00:26 169895209                  /home/mm207/qp2/src/fci/fci
7f7119d8f000-7f7119dd3000 r--p 00783000 00:26 169895209                  /home/mm207/qp2/src/fci/fci
7f7119dd3000-7f7119e2f000 r--p 007c6000 00:26 169895209                  /home/mm207/qp2/src/fci/fci
7f7119e2f000-7f7119e73000 r--p 00783000 00:26 169895209                  /home/mm207/qp2/src/fci/fci
7f7119e73000-7f7119e74000 r--p 00821000 00:26 169895209                  /home/mm207/qp2/src/fci/fci
7f7119e74000-7f7119e75000 rw-p 00000000 00:00 0 
7f7119e75000-7f7119e76000 r--p 00821000 00:26 169895209                  /home/mm207/qp2/src/fci/fci
7f7119e76000-7f7119e78000 r--p 00821000 00:26 169895209                  /home/mm207/qp2/src/fci/fci
7f7119e78000-7f7119ed4000 r--p 007c6000 00:26 169895209                  /home/mm207/qp2/src/fci/fci
7f7119ed4000-7f7119f18000 r--p 00783000 00:26 169895209                  /home/mm207/qp2/src/fci/fci
7f7119f18000-7f7119f74000 r--p 007c6000 00:26 169895209                  /home/mm207/qp2/src/fci/fci
7f7119f74000-7f7119fd0000 r--p 007c6000 00:26 169895209                  /home/mm207/qp2/src/fci/fci
7f7119fd0000-7f711a014000 r--p 00783000 00:26 169895209                  /home/mm207/qp2/src/fci/fci
7f711a014000-7f711a070000 r--p 007c6000 00:26 169895209                  /home/mm207/qp2/src/fci/fci
7f711a070000-7f711a0b4000 r--p 00783000 00:26 169895209                  /home/mm207/qp2/src/fci/fci
7f711a0b4000-7f711a0f8000 r--p 00783000 00:26 169895209                  /home/mm207/qp2/src/fci/fci
7f711a0f8000-7f711a0f9000 ---p 00000000 00:00 0 
7f711a0f9000-7f711a8f9000 rw-p 00000000 00:00 0 
7f711a8f9000-7f711a8fa000 ---p 00000000 00:00 0 
7f711a8fa000-7f711b67a000 rw-p 00000000 00:00 0 
7f711b67a000-7f711b686000 r-xp 00000000 08:02 268692223                  /usr/lib64/libnss_files-2.17.so
7f711b686000-7f711b885000 ---p 0000c000 08:02 268692223                  /usr/lib64/libnss_files-2.17.so
7f711b885000-7f711b886000 r--p 0000b000 08:02 268692223                  /usr/lib64/libnss_files-2.17.so
7f711b886000-7f711b887000 rw-p 0000c000 08:02 268692223                  /usr/lib64/libnss_files-2.17.so
7f711b887000-7f711b8c2000 rw-p 00000000 00:00 0 
7f711b8c2000-7f711b8c3000 ---p 00000000 00:00 0 
7f711b8c3000-7f711c0c3000 rw-p 00000000 00:00 0 
7f711c0c3000-7f711c0c4000 ---p 00000000 00:00 0 
7f711c0c4000-7f711c8c4000 rw-p 00000000 00:00 0 
7f711c8c4000-7f711c8c5000 ---p 00000000 00:00 0 
7f711c8c5000-7f711d0c5000 rw-p 00000000 00:00 0 
7f711d0c5000-7f711d0c6000 ---p 00000000 00:00 0 
7f711d0c6000-7f711d8c6000 rw-p 00000000 00:00 0 
7f711d8c6000-7f711d8c7000 ---p 00000000 00:00 0 
7f711d8c7000-7f711e0c7000 rw-p 00000000 00:00 0 
7f711e0c7000-7f711e0c8000 ---p 00000000 00:00 0 
7f711e0c8000-7f711e8c8000 rw-p 00000000 00:00 0 
7f711e8c8000-7f711e8c9000 ---p 00000000 00:00 0 
7f711e8c9000-7f711f0d1000 rw-p 00000000 00:00 0 
7f711f0d1000-7f711f0d2000 r--p 00000000 00:28 90241615                   /opt/apps/software/libevent/2.1.12-GCCcore-12.3.0/lib/libevent_pthreads-2.1.so.7.0.1
7f711f0d2000-7f711f0d3000 r-xp 00001000 00:28 90241615                   /opt/apps/software/libevent/2.1.12-GCCcore-12.3.0/lib/libevent_pthreads-2.1.so.7.0.1
7f711f0d3000-7f711f0d4000 r--p 00002000 00:28 90241615                   /opt/apps/software/libevent/2.1.12-GCCcore-12.3.0/lib/libevent_pthreads-2.1.so.7.0.1
7f711f0d4000-7f711f0d5000 r--p 00002000 00:28 90241615                   /opt/apps/software/libevent/2.1.12-GCCcore-12.3.0/lib/libevent_pthreads-2.1.so.7.0.1
7f711f0d5000-7f711f0d6000 rw-p 00003000 00:28 90241615                   /opt/apps/software/libevent/2.1.12-GCCcore-12.3.0/lib/libevent_pthreads-2.1.so.7.0.1
7f711f0d6000-7f711f0e0000 r--p 00000000 00:28 90241607                   /opt/apps/software/libevent/2.1.12-GCCcore-12.3.0/lib/libevent_core-2.1.so.7.0.1
7f711f0e0000-7f711f0fd000 r-xp 0000a000 00:28 90241607                   /opt/apps/software/libevent/2.1.12-GCCcore-12.3.0/lib/libevent_core-2.1.so.7.0.1
7f711f0fd000-7f711f109000 r--p 00027000 00:28 90241607                   /opt/apps/software/libevent/2.1.12-GCCcore-12.3.0/lib/libevent_core-2.1.so.7.0.1
7f711f109000-7f711f10a000 r--p 00032000 00:28 90241607                   /opt/apps/software/libevent/2.1.12-GCCcore-12.3.0/lib/libevent_core-2.1.so.7.0.1
7f711f10a000-7f711f10b000 rw-p 00033000 00:28 90241607                   /opt/apps/software/libevent/2.1.12-GCCcore-12.3.0/lib/libevent_core-2.1.so.7.0.1
7f711f10b000-7f711f10d000 rw-p 00000000 00:00 0 
7f711f10d000-7f711f111000 r--p 00000000 00:28 49684917                   /opt/apps/software/XZ/5.4.2-GCCcore-12.3.0/lib/liblzma.so.5.4.2
7f711f111000-7f711f12e000 r-xp 00004000 00:28 49684917                   /opt/apps/software/XZ/5.4.2-GCCcore-12.3.0/lib/liblzma.so.5.4.2
7f711f12e000-7f711f138000 r--p 00021000 00:28 49684917                   /opt/apps/software/XZ/5.4.2-GCCcore-12.3.0/lib/liblzma.so.5.4.2
Program received signal SIGABRT: Process abort signal.

Backtrace for this error:
#0  0x7f71200f227f in ???
#1  0x572cb2 in select_singles_and_doubles_
	at /home/mm207/qp2/src/fci/IRPF90_temp/cipsi/selection.irp.F90:394
#2  0x575e50 in select_connected_
	at /home/mm207/qp2/src/fci/IRPF90_temp/cipsi/selection.irp.F90:183
#3  0x57c748 in run_selection_slave_
	at /home/mm207/qp2/src/fci/IRPF90_temp/cipsi_utils/run_selection_slave.irp.F90:140
#4  0x43b28b in selection_slave_inproc_
	at /home/mm207/qp2/src/fci/IRPF90_temp/cipsi_utils/zmq_selection.irp.F90:382
#5  0x43b28b in zmq_selection_._omp_fn.0
	at /home/mm207/qp2/src/fci/IRPF90_temp/cipsi_utils/zmq_selection.irp.F90:300
#6  0x7f7128211dbd in gomp_thread_start
	at ../../../libgomp/team.c:129
#0  0x7f71200f227f in ???
#1  0x7f712013e902 in ???
#2  0x7f7120141c33 in ???
#3  0x572d3e in select_singles_and_doubles_
	at /home/mm207/qp2/src/fci/IRPF90_temp/cipsi/selection.irp.F90:410
#4  0x575e50 in select_connected_
	at /home/mm207/qp2/src/fci/IRPF90_temp/cipsi/selection.irp.F90:183
#5  0x57c748 in run_selection_slave_
	at /home/mm207/qp2/src/fci/IRPF90_temp/cipsi_utils/run_selection_slave.irp.F90:140
#6  0x43b28b in selection_slave_inproc_
	at /home/mm207/qp2/src/fci/IRPF90_temp/cipsi_utils/zmq_selection.irp.F90:382
#7  0x43b28b in zmq_selection_._omp_fn.0
	at /home/mm207/qp2/src/fci/IRPF90_temp/cipsi_utils/zmq_selection.irp.F90:300
#8  0x7f7128211dbd in gomp_thread_start
	at ../../../libgomp/team.c:129
#9  0x7f71228f9dd4 in ???
#10  0x7f71201b9eac in ???
#11  0xffffffffffffffff in ???
Program exited with code 255.
Wall time: 0:00:48

This is my script:

#!/usr/bin/env python3
import os
import numpy as np

# Define the range of bond lengths you want to loop over
#bond_lengths = [2.5, 3.0, 3.5]
bond_lengths = np.arange(1.0,4.0,0.2)
#start_bond_length = 1.0
#end_bond_length = 5.0
#step = 0.5
#bond_lengths = [bond_length for bond_length in range(int(start_bond_length), int(end_bond_length) + 1, int(step))]

for bond_length in bond_lengths:
    # Step 1: Create the .xyz file for Be2 dimer at the current bond length
    bond_length_str = f"{bond_length:.2f}"
    xyz_content = f"""2
    Be2 dimer at {bond_length_str} A
    Be 0.000000 0.000000 0.000000
    Be 0.000000 0.000000 {bond_length_str}
    """
    xyz_filename = f"Be2_{bond_length_str}.xyz"
    with open(xyz_filename, "w") as xyz_file:
        xyz_file.write(xyz_content)

    # Step 2: Create the .ezfio file from the .xyz file define for singlet
    ezfio_filename = f"Be2_{bond_length_str}.ezfio"
    os.system(f"qp_create_ezfio -b cc-pvqz -m 1 -o {ezfio_filename} {xyz_filename}")

    # Step 3: Run the SCF calculations to populate the mo_basis and all necessary fields
    #os.system(f"qp_set_frozen_core {ezfio_filename}")  # Only needed for larger systems
    #os.system(f"qp_set_frozen_virtual {ezfio_filename}")# Also needed for larger systems only.
    os.system(f"qp_run scf {ezfio_filename}")

    # Step 4: Run the FCI calculations and store the results in a .out file
    os.system(f"qp_run fci {ezfio_filename}")

    # Step 5: Use qp_extract_new.py to create data.out file with the data
    data_out_filename = f"data_{bond_length_str}.out"
    os.system(f"qp_extract_new.py {ezfio_filename} > {data_out_filename}")

    print(f"Calculations for bond length {bond_length_str} A complete.")

print("All calculations complete. No error!")

Answered by scemama

Oct 16, 2024

Hello,

Total available memory (GB) 3

Target maximum memory (GB) 3

You have 3TB of RAM and QP believes you have 3GB! This is a bug in how we inspect the RAM on the machine. We will fix it soon...

In the meantime, if you export QP_MAXMEM=3000 in your script before running QP, it should solve the problem. If for some reason you don't get

Total available memory (GB) 3

Target maximum memory (GB) 3000
in your output, try to decrease QP_MAXMEM, for example 700.

best,
Anthony

View full answer

scemama · 2024-06-10T10:10:55Z

scemama
Jun 10, 2024
Maintainer

#329 (comment)

0 replies

scemama · 2024-06-10T10:17:29Z

scemama
Jun 10, 2024
Maintainer

Sorry, I am not able to reproduce the behavior you observe, so it is hard for me to debug...

It is possible that on your system there is a limit on the stack memory. You can try to :

increase the allowed stack memory using ulimit -s unlimited
change the OMP_STACKSIZE environment variable: https://www.openmp.org/spec-html/5.0/openmpse54.html
reduce the number of OpenMP threads using OMP_NUM_THREADS

2 replies

NastaMauger Oct 12, 2024

Hello,

Has this issue been investigated? I am experiencing the exact same error when moving from cc-pvdz to cc-pvtz. Before the crash, using the free -h command shows that I still have a lot of memory available (~7 GB), so I am a bit confused about this behavior.

I used QP2 master compiled with gfortran 14.2.1 and MKL.

scemama Oct 14, 2024
Maintainer

Hello,
Unfortunately, I am not able to reproduce the error...

The SCF was OK, right?
Can you post the complete output file so I can see where it crashes?
How much RAM do you have on your machine?
What is the output of ulimit -a and uname -a?
What is the output of cat /proc/cpuinfo?
If you set the environment variable QP_MAXMEM to 90% of the total memory, does it fix the problem? (On a 32GB machine, you can set export QP_MAXMEM=29 for example)

Note: If you don't have a lot of memory, you can set qp set ao_two_e_ints do_ao_cholesky true do use Cholesky-decomposed integrals. The default threshold is very low (1.e-12), so the differences in energy will not be significant. The calculations will also be accelerated a lot with the QZ basis set.

NastaMauger · 2024-10-15T04:28:26Z

NastaMauger
Oct 15, 2024

Hello,

Thank you for your reply.

I believe the error I encountered was related to the compiler I was using. The compiler used to compile the code was not the same as the one used to run it, which might explain this behavior. By using the same compiler for both compiling and running the code, I no longer experience this error on my personal computer.

The issue I am facing now is slightly different. Using the container you provided in this thread (#339), I was able to build a Singularity image and run using several cores for cc-pvdz and cc-pvtz without any issues on my university cluster. However, when I switched to cc-pvqz, I encountered this unusual behavior:

* Nuclear repulsion energy                           13.49353479582813    
* Total available memory (GB)                                    3
* Target maximum memory (GB)                                     3
.. >>>>> [ RES  MEM :          3.408 GB ] [ VIRT MEM :        221.205 GB ] <<<<< ..
 Not enough memory: aborting in run_stochastic_cipsi
   3.40837863087654       GB required
Program exited with code 255.
Wall time: 0:00:07

This issue occurs only during the FCI step (the SCF runs smoothly). However, the output from free -h indicates that there is sufficient memory available:

[nam340@smp-3072-n3 nat_orb_0]$ free -h
              total        used        free      shared  buff/cache   available
Mem:           3,0T         41G        2,8T        9,4G         97G        2,9T
Swap:          8,0G          0B        8,0G

Additionally, the output from ulimit -a shows:

core file size          (blocks, -c) 0
data seg size           (kbytes, -d) unlimited
scheduling priority             (-e) 0
file size               (blocks, -f) unlimited
pending signals                 (-i) 12385258
max locked memory       (kbytes, -l) unlimited
max memory size         (kbytes, -m) unlimited
open files                      (-n) 51200
pipe size            (512 bytes, -p) 8
POSIX message queues     (bytes, -q) 819200
real-time priority              (-r) 0
stack size              (kbytes, -s) 8192
cpu time               (seconds, -t) unlimited
max user processes              (-u) 4096
virtual memory          (kbytes, -v) unlimited
file locks                      (-x) unlimited

These outputs show that I still have plenty of memory available. Following your recommendation, I increased OMP_STACKSIZE to 4G. I also set QP_MAXMEM to 750G, but I still encounter the same issue.

Thank you for your assistance!

Here some extra infos which might be useful:

uname -a
Linux smp-3072-n3.crc.pitt.edu 3.10.0-1160.71.1.el7.x86_64 #1 SMP Wed Jun 15 08:55:08 UTC 2022 x86_64 x86_64 x86_64 GNU/Linux

cpuinfo: cpuinfo.txt
fci output: fci_nat_orb_0.txt
slurm file: qp2_singularity.slurm.txt

3 replies

scemama Oct 16, 2024
Maintainer

Hello,

Total available memory (GB) 3

Target maximum memory (GB) 3

You have 3TB of RAM and QP believes you have 3GB! This is a bug in how we inspect the RAM on the machine. We will fix it soon...

In the meantime, if you export QP_MAXMEM=3000 in your script before running QP, it should solve the problem. If for some reason you don't get

Total available memory (GB) 3

Target maximum memory (GB) 3000
in your output, try to decrease QP_MAXMEM, for example 700.

best,
Anthony

Answer selected by scemama

NastaMauger Oct 23, 2024

Hello,

I naively thought that setting export QP_MAXMEM=700 would be enough. Setting it to the total available memory (3TB) on my machine works now.

Thank you!

scemama Oct 25, 2024
Maintainer

Excellent news!

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