Hi Kriti,
This is a failure of the Fock matrix diagonalization on GPU during the SCF iterations at some time step in your QM/MM MD simulation.
I do not recall encountered this myself and without additional details it is hard to say why this happened. It could be a hardware issue or it could be a numerical problem (e.g. near linear dependences in the basis set you are using combined with current geometry).
If the simulation otherwise proceeds as expected, I suggest to ignore this. If this repeatedly happens on the same GPU but not other GPUs, then you may have a hardware issue. If this keeps happening on different GPUs, then we can investigate it further.
All the best,
Andy
—
Dr. Andreas W. Goetz
Associate Research Scientist
San Diego Supercomputer Center
Tel: +1-858-822-4771
Email: agoetz.sdsc.edu
Web: www.awgoetz.de
On Aug 25, 2025, at 4:56 AM, Kriti Shukla via AMBER <amber.ambermd.org> wrote:
Hi community,
I have been trying to do a steered QM/MM MD in Amber24, but this type of
error is coming:
sander.quick.cuda:
/home/23cy91f06/amber24_src/AmberTools/src/quick/src/cuda/cusolver/quick_cusolver.c:212:
cuda_diag_: Assertion `CUSOLVER_STATUS_SUCCESS == cusolver_status' failed.
Program received signal SIGABRT: Process abort signal.
Backtrace for this error:
#0 0x7f31695823ff in ???
#1 0x7f3169582387 in ???
#2 0x7f3169583a77 in ???
#3 0x7f316957b1a5 in ???
#4 0x7f316957b251 in ???
#5 0x7f31724c5833 in ???
#6 0x7f3172303c9d in ???
#7 0x7f3172455cc8 in ???
#8 0x7f3172333716 in ???
#9 0x7f3172334c46 in ???
#10 0x7f31723359d6 in ???
#11 0x762b67 in ???
#12 0x707770 in ???
#13 0x5a1129 in ???
#14 0x63352e in ???
#15 0x5e77f0 in ???
#16 0x5e06ff in ???
#17 0x5e0755 in ???
#18 0x7f316956e554 in ???
#19 0x409cac in ???
#20 0xffffffffffffffff in ???
/var/share/slurm/d/job1154457/slurm_script: line 22: 216053 Aborted
$ambexe -O -i smd_1.in -o smd_1.out -p 2ILI_solv.prmtop -c
f4080.ncrst -r smd_1.ncrst -x smd_1.nc
But this job is executing perfectly in another workstation, where Amber24
is installed under the same versions of modules. I am unable to interpret
the error.
Your guidance will be greatly appreciated.
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Received on Mon Aug 25 2025 - 20:00:02 PDT
