Task 38642644

Name BACE_A16_A31_r0_4-QUICO_ATM_OpenFF23_NAGL_BACE-4-6-RND3441_0
Workunit 31589326
Created 6 May 2026, 17:44:51 UTC
Sent 6 May 2026, 17:44:55 UTC
Report deadline 11 May 2026, 17:44:55 UTC
Received 6 May 2026, 18:10:24 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 627569
Run time 23 min 12 sec
CPU time 22 min 32 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 82,584.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 617.87 MB
Peak swap size 12.98 GB
Peak disk usage 2.99 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
05:46:12 (29628): wrapper (7.9.26016): starting
05:46:12 (29628): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A31_0.pdb
QB_A16_A31_0.xml
QB_A16_A31.inpcrd
QB_A16_A31_input.yaml
QB_A16_A31.pdb
QB_A16_A31.prmtop
QB_A16_A31_sys.xml
run.bat
run.sh
05:46:13 (29628): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:46:13 (29628): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'D:\ProgramData\BOINC\slots\9\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'D:\ProgramData\BOINC\slots\9\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Traceback (most recent call last):
  File "<frozen runpy>", line 198, in _run_module_as_main
  File "<frozen runpy>", line 88, in _run_code
  File "D:\ProgramData\BOINC\slots\9\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "D:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "D:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "D:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "D:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\ProgramData\BOINC\slots\9\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\ProgramData\BOINC\slots\9\Lib\site-packages\openmm\openmm.py", line 5022, in getState
    state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: Particle coordinate is NaN.  For more information, see https://github.com/openmm/openmm/wiki/Frequently-Asked-Questions#nan
06:08:33 (29628): C:/Windows/system32/cmd.exe exited; CPU time 1352.687500
06:08:33 (29628): app exit status: 0x16
06:08:33 (29628): called boinc_finish(195)
0 bytes in 0 Free Blocks.
686 bytes in 8 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 23757433 bytes.
Dumping objects ->
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{3835296} normal block at 0x00000288A61C08A0, 48 bytes long.
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{3835285} normal block at 0x00000288A61C0750, 48 bytes long.
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{3835274} normal block at 0x00000288A61C06E0, 48 bytes long.
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{3835263} normal block at 0x00000288A61C0600, 48 bytes long.
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{3835221} normal block at 0x00000288A7E11C90, 215 bytes long.
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..\api\boinc_api.cpp(309) : {3835218} normal block at 0x00000288A61BDB30, 8 bytes long.
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{3833959} normal block at 0x00000288A61BD860, 8 bytes long.
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..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000288A61B0F80, 260 bytes long.
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{296} normal block at 0x00000288A61B1B90, 80 bytes long.
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{291} normal block at 0x00000288A61C60D0, 16 bytes long.
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{290} normal block at 0x00000288A61C5AE0, 16 bytes long.
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{289} normal block at 0x00000288A61C5590, 16 bytes long.
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{288} normal block at 0x00000288A61C0440, 48 bytes long.
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{287} normal block at 0x00000288A61C5770, 16 bytes long.
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{286} normal block at 0x00000288A61C1010, 32 bytes long.
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{285} normal block at 0x00000288A61C6350, 16 bytes long.
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{283} normal block at 0x00000288A61C6080, 16 bytes long.
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{281} normal block at 0x00000288A61C5900, 16 bytes long.
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{280} normal block at 0x00000288A61C6170, 16 bytes long.
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{279} normal block at 0x00000288A61C5C70, 16 bytes long.
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{278} normal block at 0x00000288A61C1670, 32 bytes long.
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{277} normal block at 0x00000288A61C5DB0, 16 bytes long.
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{276} normal block at 0x00000288A61B06F0, 320 bytes long.
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{275} normal block at 0x00000288A61C6300, 16 bytes long.
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{274} normal block at 0x00000288A61C5B30, 16 bytes long.
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{273} normal block at 0x00000288A61C14F0, 32 bytes long.
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{272} normal block at 0x00000288A61C54A0, 16 bytes long.
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{270} normal block at 0x00000288A61C5A90, 16 bytes long.
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{268} normal block at 0x00000288A61C5F40, 16 bytes long.
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{265} normal block at 0x00000288A61C62B0, 16 bytes long.
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{260} normal block at 0x00000288A61C59A0, 16 bytes long.
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{259} normal block at 0x00000288A61C0D70, 32 bytes long.
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{258} normal block at 0x00000288A61C59F0, 16 bytes long.
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{257} normal block at 0x00000288A61C6460, 992 bytes long.
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{93} normal block at 0x00000288A61C1610, 32 bytes long.
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{92} normal block at 0x00000288A61BD630, 16 bytes long.
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{91} normal block at 0x00000288A61ADB80, 40 bytes long.
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{70} normal block at 0x00000288A61BD5E0, 16 bytes long.
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{69} normal block at 0x00000288A61BD9F0, 16 bytes long.
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{68} normal block at 0x00000288A61BD4F0, 16 bytes long.
 Data: <&#248;W>&#154;&#246;           > F8 57 3E 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000288A61BD2C0, 16 bytes long.
 Data: <&#216;W>&#154;&#246;           > D8 57 3E 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000288A61BD9A0, 16 bytes long.
 Data: <P >&#154;&#246;           > 50 04 3E 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000288A61BD7C0, 16 bytes long.
 Data: <0 >&#154;&#246;           > 30 04 3E 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000288A61BD900, 16 bytes long.
 Data: <&#224; >&#154;&#246;           > E0 02 3E 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000288A61BD8B0, 16 bytes long.
 Data: <  >&#154;&#246;           > 10 04 3E 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000288A61BD3B0, 16 bytes long.
 Data: <p >&#154;&#246;           > 70 04 3E 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000288A61BDEF0, 16 bytes long.
 Data: < &#192;<&#154;&#246;           > 18 C0 3C 9A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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