Task 38638868

Name tnks2_A26_A08_r0_5-QUICO_ATM_OpenFF23_NAGL_tnks2-0-6-RND4801_5
Workunit 31585345
Created 30 Apr 2026, 11:47:16 UTC
Sent 30 Apr 2026, 11:47:33 UTC
Report deadline 5 May 2026, 11:47:33 UTC
Received 1 May 2026, 6:16:10 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 610880
Run time 9 min 9 sec
CPU time 7 min 20 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 8,879.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 473.75 MB
Peak swap size 12.50 GB
Peak disk usage 2.77 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
08:07:01 (26892): wrapper (7.9.26016): starting
08:07:01 (26892): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
08:07:02 (26892): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:07:02 (26892): 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 'E:\BOINC\slots\0\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 'E:\BOINC\slots\0\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 "E:\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "E:\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "E:\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "E:\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "E:\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "E:\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "E:\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "E:\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "E:\BOINC\slots\0\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
08:14:40 (26892): C:/Windows/system32/cmd.exe exited; CPU time 440.187500
08:14:40 (26892): app exit status: 0x16
08:14:40 (26892): called boinc_finish(195)
0 bytes in 0 Free Blocks.
376 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: 6331959 bytes.
Dumping objects ->
{3835314} normal block at 0x0000020839024D20, 48 bytes long.
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{3835303} normal block at 0x000002083AD8FD70, 32 bytes long.
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{3835292} normal block at 0x000002083AD8FFB0, 32 bytes long.
 Data: <TMP=E:\BOINC\slo> 54 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835281} normal block at 0x000002083AD90610, 32 bytes long.
 Data: <TEMP=E:\BOINC\sl> 54 45 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835270} normal block at 0x000002083AD8FCB0, 32 bytes long.
 Data: <TMPDIR=E:\BOINC\> 54 4D 50 44 49 52 3D 45 3A 5C 42 4F 49 4E 43 5C 
{3835239} normal block at 0x0000020839024700, 48 bytes long.
 Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835228} normal block at 0x000002083AD5CE60, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {3835225} normal block at 0x000002083901DA20, 8 bytes long.
 Data: <  A9    > 00 00 41 39 08 02 00 00 
{3834578} normal block at 0x000002083AD5BE20, 100 bytes long.
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{3833957} normal block at 0x000002083901DD90, 8 bytes long.
 Data: < j&#218;:    > 80 6A DA 3A 08 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000020839011020, 260 bytes long.
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{295} normal block at 0x0000020839011F70, 80 bytes long.
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{294} normal block at 0x0000020839025C70, 16 bytes long.
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{293} normal block at 0x0000020839025F40, 16 bytes long.
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{292} normal block at 0x0000020839021600, 32 bytes long.
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{291} normal block at 0x0000020839025540, 16 bytes long.
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{290} normal block at 0x0000020839025C20, 16 bytes long.
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{289} normal block at 0x0000020839025A40, 16 bytes long.
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{288} normal block at 0x0000020839025EF0, 16 bytes long.
 Data: <`g 9            > 60 67 02 39 08 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020839024AF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000020839025BD0, 16 bytes long.
 Data: <(&#197; 9            > 28 C5 00 39 08 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000208390209A0, 32 bytes long.
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{284} normal block at 0x00000208390259F0, 16 bytes long.
 Data: < &#197; 9            > 00 C5 00 39 08 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000208390261C0, 16 bytes long.
 Data: <&#216;&#196; 9            > D8 C4 00 39 08 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020839025B80, 16 bytes long.
 Data: <&#176;&#196; 9            > B0 C4 00 39 08 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020839025630, 16 bytes long.
 Data: < &#196; 9            > 88 C4 00 39 08 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000208390259A0, 16 bytes long.
 Data: <`&#196; 9            > 60 C4 00 39 08 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020839025A90, 16 bytes long.
 Data: <8&#196; 9            > 38 C4 00 39 08 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020839021120, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000020839025950, 16 bytes long.
 Data: < &#196; 9            > 10 C4 00 39 08 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002083900C410, 320 bytes long.
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{274} normal block at 0x0000020839025900, 16 bytes long.
 Data: <@g 9            > 40 67 02 39 08 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000208390263A0, 16 bytes long.
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{272} normal block at 0x0000020839020FA0, 32 bytes long.
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{271} normal block at 0x0000020839025B30, 16 bytes long.
 Data: <&#240;f 9            > F0 66 02 39 08 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020839020C40, 32 bytes long.
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{269} normal block at 0x00000208390263F0, 16 bytes long.
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{268} normal block at 0x0000020839025810, 16 bytes long.
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{267} normal block at 0x0000020839025D60, 16 bytes long.
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{266} normal block at 0x00000208390257C0, 16 bytes long.
 Data: <&#192;e 9            > C0 65 02 39 08 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020839025770, 16 bytes long.
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{264} normal block at 0x0000020839026210, 16 bytes long.
 Data: <pe 9            > 70 65 02 39 08 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000208390258B0, 16 bytes long.
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{261} normal block at 0x0000020839024A10, 40 bytes long.
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{260} normal block at 0x0000020839025D10, 16 bytes long.
 Data: <Pe 9            > 50 65 02 39 08 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000208390255E0, 16 bytes long.
 Data: <(e 9            > 28 65 02 39 08 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000208390215A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000020839025860, 16 bytes long.
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{256} normal block at 0x0000020839026500, 992 bytes long.
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{92} normal block at 0x00000208390214E0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002083901D070, 16 bytes long.
 Data: <   9            > 00 06 02 39 08 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000020839020600, 40 bytes long.
 Data: <p&#208; 9    &#224;  9    > 70 D0 01 39 08 02 00 00 E0 14 02 39 08 02 00 00 
{69} normal block at 0x000002083901DB10, 16 bytes long.
 Data: < &#234;&#232;;&#247;           > 80 EA E8 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002083901DCF0, 16 bytes long.
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{67} normal block at 0x000002083901DAC0, 16 bytes long.
 Data: <&#248;W&#229;;&#247;           > F8 57 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002083901D980, 16 bytes long.
 Data: <&#216;W&#229;;&#247;           > D8 57 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002083901D750, 16 bytes long.
 Data: <P &#229;;&#247;           > 50 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002083901D1B0, 16 bytes long.
 Data: <0 &#229;;&#247;           > 30 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002083901D390, 16 bytes long.
 Data: <&#224; &#229;;&#247;           > E0 02 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002083901D160, 16 bytes long.
 Data: <  &#229;;&#247;           > 10 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002083901CFD0, 16 bytes long.
 Data: <p &#229;;&#247;           > 70 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002083901D890, 16 bytes long.
 Data: < &#192;&#227;;&#247;           > 18 C0 E3 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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