Task 38679183

Name test_73-GPUGRID_TEST_ATM_40STEP_20261023-27-40-RND1893_0
Workunit 31620974
Created 26 Oct 2026, 19:44:02 UTC
Sent 26 Oct 2026, 19:44:05 UTC
Report deadline 31 Oct 2026, 19:44:05 UTC
Received 26 Oct 2026, 19:54:05 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 654948
Run time 7 min 49 sec
CPU time 7 min 49 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 85,528.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
x86_64-pc-linux-gnu
Peak working set size 700.62 MB
Peak swap size 17.34 GB
Peak disk usage 3.01 GB

Stderr output

<core_client_version>8.2.15</core_client_version>
<![CDATA[
<message>
process exited with code 195 (0xc3, -61)</message>
<stderr_txt>
2026-10-26 20:44:29 (332458): wrapper (8.1.26018): starting
2026-10-26 20:44:42 (332458): wrapper: running bin/python (bin/conda-unpack)
2026-10-26 20:44:42 (332458): wrapper: created child process 332484
2026-10-26 20:44:43 (332458): bin/python exited; CPU time 0.051073
2026-10-26 20:44:43 (332458): wrapper: running bin/tar (xjvf input.tar.bz2)
2026-10-26 20:44:43 (332458): wrapper: created child process 332485
2026-10-26 20:44:44 (332458): bin/tar exited; CPU time 0.425646
2026-10-26 20:44:44 (332458): wrapper: running bin/bash (run.sh)
2026-10-26 20:44:44 (332458): wrapper: created child process 332487
+ echo 'Setup environment'
+ source bin/activate
++ _conda_pack_activate
++ local _CONDA_SHELL_FLAVOR
++ '[' -n x ']'
++ _CONDA_SHELL_FLAVOR=bash
++ local script_dir
++ case "$_CONDA_SHELL_FLAVOR" in
+++ dirname bin/activate
++ script_dir=bin
+++ cd bin
+++ pwd
++ local full_path_script_dir=/var/lib/boinc/slots/0/bin
+++ dirname /var/lib/boinc/slots/0/bin
++ local full_path_env=/var/lib/boinc/slots/0
+++ basename /var/lib/boinc/slots/0
++ local env_name=0
++ '[' -n '' ']'
++ export CONDA_PREFIX=/var/lib/boinc/slots/0
++ CONDA_PREFIX=/var/lib/boinc/slots/0
++ export _CONDA_PACK_OLD_PS1=
++ _CONDA_PACK_OLD_PS1=
++ PATH=/var/lib/boinc/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
++ PS1='(0) '
++ case "$_CONDA_SHELL_FLAVOR" in
++ hash -r
++ local _script_dir=/var/lib/boinc/slots/0/etc/conda/activate.d
++ '[' -d /var/lib/boinc/slots/0/etc/conda/activate.d ']'
+ export PATH=/var/lib/boinc/slots/0:/var/lib/boinc/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ PATH=/var/lib/boinc/slots/0:/var/lib/boinc/slots/0/bin:/usr/local/bin:/usr/local/sbin:/usr/bin:/usr/sbin:/bin:/sbin:.
+ echo 'Create a temporary directory'
+ export TMP=/var/lib/boinc/slots/0/tmp
+ TMP=/var/lib/boinc/slots/0/tmp
+ mkdir -p /var/lib/boinc/slots/0/tmp
+ echo 'Configure AToM'
+ echo localhost,0:0,1,CUDA,,/var/lib/boinc/slots/0/tmp
+ FILE=starting_sample
+ '[' -f starting_sample ']'
+ echo 'starting_sample does not exist.'
+ echo 'Install ATM and deps'
+ python -m pip list
+ python -m pip install pyaml==26.2.1 -v
+ python -m pip install --no-dependencies atom-openmm==8.4.0 -v
+ python -m pip list
+ echo 'Extract restart'
+ tar xjvf restart.tar.bz2
+ echo 'Run AToM'
+ CONFIG_FILE=QB_A34_A12_input.yaml
+ python bin/rbfe_production QB_A34_A12_input.yaml
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Traceback (most recent call last):
  File "/var/lib/boinc/slots/0/bin/rbfe_production", line 8, in <module>
    sys.exit(rbfe_production())
             ^^^^^^^^^^^^^^^^^
  File "/var/lib/boinc/slots/0/lib/python3.11/site-packages/atom_openmm/rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "/var/lib/boinc/slots/0/lib/python3.11/site-packages/atom_openmm/async_re.py", line 326, in scheduleJobs
    self.doExchanges()
  File "/var/lib/boinc/slots/0/lib/python3.11/site-packages/atom_openmm/async_re.py", line 507, in doExchanges
    swap_matrix = self._computeSwapMatrix(replicas_to_exchange,
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/var/lib/boinc/slots/0/lib/python3.11/site-packages/atom_openmm/openmm_async_re.py", line 157, in _computeSwapMatrix
    U[sid_j][repl_i] = self._reduced_energy(par[j],pot[i])
                       ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/var/lib/boinc/slots/0/lib/python3.11/site-packages/atom_openmm/openmm_async_re.py", line 365, in _reduced_energy
    return beta*(epot0 + ebias)
                 ~~~~~~^~~~~~~
  File "/var/lib/boinc/slots/0/lib/python3.11/site-packages/openmm/unit/quantity.py", line 239, in __add__
    value = self._value + other.value_in_unit(self.unit)
                          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/var/lib/boinc/slots/0/lib/python3.11/site-packages/openmm/unit/quantity.py", line 626, in value_in_unit
    val = self.in_units_of(unit)
          ^^^^^^^^^^^^^^^^^^^^^^
  File "/var/lib/boinc/slots/0/lib/python3.11/site-packages/openmm/unit/quantity.py", line 664, in in_units_of
    return self._change_units_with_factor(other_unit, f)
           ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/var/lib/boinc/slots/0/lib/python3.11/site-packages/openmm/unit/quantity.py", line 688, in _change_units_with_factor
    if (new_unit.is_dimensionless()):
        ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/var/lib/boinc/slots/0/lib/python3.11/site-packages/openmm/unit/quantity.py", line 205, in __getattr__
    ret_val = getattr(self._value, attribute)
              ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
AttributeError: 'float' object has no attribute 'is_dimensionless'
2026-10-26 20:52:11 (332458): bin/bash exited; CPU time 460.620776
2026-10-26 20:52:11 (332458): app exit status: 0x1
2026-10-26 20:52:11 (332458): called boinc_finish(195)

</stderr_txt>
]]>


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