Task 38618679

Name p38_2_A29_A01_r0_5-QUICO_ATM_OpenFF_NAGL_p38_2-2-6-RND1142_0
Workunit 31570131
Created 18 Apr 2026, 14:49:52 UTC
Sent 18 Apr 2026, 14:49:58 UTC
Report deadline 23 Apr 2026, 14:49:58 UTC
Received 18 Apr 2026, 19:58:27 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 649655
Run time 2 hours 17 min 58 sec
CPU time 2 hours 13 min 42 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 19,302.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 702.47 MB
Peak swap size 9.87 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:39:54 (17168): wrapper (7.9.26016): starting
12:39:54 (17168): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A01_0.pdb
QB_A29_A01_0.xml
QB_A29_A01.inpcrd
QB_A29_A01_input.yaml
QB_A29_A01.pdb
QB_A29_A01.prmtop
QB_A29_A01_sys.xml
run.bat
run.sh
12:39:55 (17168): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:39:55 (17168): 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 'C:\ProgramData\BOINC\slots\24\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 'C:\ProgramData\BOINC\slots\24\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 "C:\ProgramData\BOINC\slots\24\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\24\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\24\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
14:57:16 (17168): C:/Windows/system32/cmd.exe exited; CPU time 8022.156250
14:57:16 (17168): app exit status: 0x16
14:57:16 (17168): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 125130825 bytes.
Dumping objects ->
{3835506} normal block at 0x0000022D5E756250, 48 bytes long.
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{3835495} normal block at 0x0000022D5E756720, 48 bytes long.
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{3835484} normal block at 0x0000022D5E756330, 48 bytes long.
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{3835473} normal block at 0x0000022D5E756410, 48 bytes long.
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{3835462} normal block at 0x0000022D5E7564F0, 48 bytes long.
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{3835431} normal block at 0x0000022D6055A1B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835418} normal block at 0x0000022D5E74D9E0, 8 bytes long.
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{3833951} normal block at 0x0000022D5E74D4E0, 8 bytes long.
 Data: <&#160;S[`-   > A0 53 5B 60 2D 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000022D5E741080, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022D5E7424A0, 80 bytes long.
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{291} normal block at 0x0000022D5E754CF0, 16 bytes long.
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{290} normal block at 0x0000022D5E754F70, 16 bytes long.
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{289} normal block at 0x0000022D5E750810, 32 bytes long.
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{288} normal block at 0x0000022D5E754CA0, 16 bytes long.
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{287} normal block at 0x0000022D5E754840, 16 bytes long.
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{286} normal block at 0x0000022D5E755740, 16 bytes long.
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{285} normal block at 0x0000022D5E754C00, 16 bytes long.
 Data: < ^u^-           > 10 5E 75 5E 2D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022D5E756100, 48 bytes long.
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{283} normal block at 0x0000022D5E755650, 16 bytes long.
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{282} normal block at 0x0000022D5E7506F0, 32 bytes long.
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{281} normal block at 0x0000022D5E754BB0, 16 bytes long.
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{279} normal block at 0x0000022D5E754980, 16 bytes long.
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{278} normal block at 0x0000022D5E755150, 16 bytes long.
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{277} normal block at 0x0000022D5E7555B0, 16 bytes long.
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{276} normal block at 0x0000022D5E755010, 16 bytes long.
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{275} normal block at 0x0000022D5E754C50, 16 bytes long.
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{274} normal block at 0x0000022D5E750D50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000022D5E755600, 16 bytes long.
 Data: < &#251;s^-           > 10 FB 73 5E 2D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022D5E73FB10, 320 bytes long.
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{271} normal block at 0x0000022D5E754D90, 16 bytes long.
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{270} normal block at 0x0000022D5E7556A0, 16 bytes long.
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{269} normal block at 0x0000022D5E750450, 32 bytes long.
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{268} normal block at 0x0000022D5E754B10, 16 bytes long.
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{267} normal block at 0x0000022D5E750690, 32 bytes long.
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{266} normal block at 0x0000022D5E7552E0, 16 bytes long.
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{265} normal block at 0x0000022D5E7547F0, 16 bytes long.
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{264} normal block at 0x0000022D5E755560, 16 bytes long.
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{263} normal block at 0x0000022D5E7551A0, 16 bytes long.
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{262} normal block at 0x0000022D5E754A20, 16 bytes long.
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{261} normal block at 0x0000022D5E7556F0, 16 bytes long.
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{258} normal block at 0x0000022D5E73D0A0, 40 bytes long.
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{257} normal block at 0x0000022D5E754930, 16 bytes long.
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{256} normal block at 0x0000022D5E754B60, 16 bytes long.
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{255} normal block at 0x0000022D5E750FF0, 32 bytes long.
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{254} normal block at 0x0000022D5E754A70, 16 bytes long.
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{253} normal block at 0x0000022D5E755BB0, 992 bytes long.
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{89} normal block at 0x0000022D5E750870, 32 bytes long.
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{88} normal block at 0x0000022D5E74D170, 16 bytes long.
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{87} normal block at 0x0000022D5E73C4B0, 40 bytes long.
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{66} normal block at 0x0000022D5E74D530, 16 bytes long.
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{65} normal block at 0x0000022D5E74D6C0, 16 bytes long.
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{64} normal block at 0x0000022D5E74D620, 16 bytes long.
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{63} normal block at 0x0000022D5E74D670, 16 bytes long.
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{62} normal block at 0x0000022D5E74CE50, 16 bytes long.
 Data: <P z &#246;           > 50 04 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022D5E74D800, 16 bytes long.
 Data: <0 z &#246;           > 30 04 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022D5E74D940, 16 bytes long.
 Data: <&#224; z &#246;           > E0 02 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022D5E74D0D0, 16 bytes long.
 Data: <  z &#246;           > 10 04 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000022D5E74D710, 16 bytes long.
 Data: <p z &#246;           > 70 04 7A 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000022D5E74D8A0, 16 bytes long.
 Data: < &#192;x &#246;           > 18 C0 78 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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