Task 38596098

Name TYK2_A11_A08_r0_3-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND1654_0
Workunit 31552188
Created 24 Mar 2026, 11:02:52 UTC
Sent 24 Mar 2026, 11:03:04 UTC
Report deadline 29 Mar 2026, 11:03:04 UTC
Received 24 Mar 2026, 11:17:18 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 637617
Run time 1 min 22 sec
CPU time 24 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 50,499.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 605.59 MB
Peak swap size 9.77 GB
Peak disk usage 1.44 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:13:27 (7588): wrapper (7.9.26016): starting
12:13:27 (7588): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A08_0.pdb
QB_A11_A08_0.xml
QB_A11_A08.inpcrd
QB_A11_A08_input.yaml
QB_A11_A08.pdb
QB_A11_A08.prmtop
QB_A11_A08_sys.xml
run.bat
run.sh
12:13:28 (7588): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:13:28 (7588): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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 "X:\BOINC_Data\02_9002\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "X:\BOINC_Data\02_9002\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "X:\BOINC_Data\02_9002\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
12:14:00 (7588): C:/Windows/system32/cmd.exe exited; CPU time 24.765625
12:14:00 (7588): app exit status: 0x16
12:14:00 (7588): called boinc_finish(195)
0 bytes in 0 Free Blocks.
646 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: 733869 bytes.
Dumping objects ->
{3835638} normal block at 0x0000022C3DAEA170, 48 bytes long.
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{3835627} normal block at 0x0000022C3DAEA870, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835616} normal block at 0x0000022C3BDF0410, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835605} normal block at 0x0000022C3BDF03A0, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835594} normal block at 0x0000022C3BDF0330, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835563} normal block at 0x0000022C3DAD8C00, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835552} normal block at 0x0000022C3DAE8FE0, 195 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) : {3835549} normal block at 0x0000022C3BDEDEC0, 8 bytes long.
 Data: <  (<,   > 00 00 28 3C 2C 02 00 00 
{3834728} normal block at 0x0000022C3DAE8DE0, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x0000022C3BDED2E0, 8 bytes long.
 Data: <&#192;&#221;&#174;=,   > C0 DD AE 3D 2C 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000022C3BDE0E20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022C3BDE1C90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000022C3BDF5C70, 16 bytes long.
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{291} normal block at 0x0000022C3BDF5590, 16 bytes long.
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{290} normal block at 0x0000022C3BDF0BF0, 32 bytes long.
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{289} normal block at 0x0000022C3BDF54A0, 16 bytes long.
 Data: <&#248;e&#223;;,           > F8 65 DF 3B 2C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022C3BDF57C0, 16 bytes long.
 Data: <&#208;e&#223;;,           > D0 65 DF 3B 2C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022C3BDF5D60, 16 bytes long.
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{286} normal block at 0x0000022C3BDF5810, 16 bytes long.
 Data: < e&#223;;,           > 80 65 DF 3B 2C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022C3BDF0250, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000022C3BDF5360, 16 bytes long.
 Data: < &#241;&#221;;,           > 88 F1 DD 3B 2C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022C3BDF0E30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000022C3BDF5B30, 16 bytes long.
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{280} normal block at 0x0000022C3BDF6170, 16 bytes long.
 Data: <8&#241;&#221;;,           > 38 F1 DD 3B 2C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022C3BDF5EF0, 16 bytes long.
 Data: < &#241;&#221;;,           > 10 F1 DD 3B 2C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022C3BDF59F0, 16 bytes long.
 Data: <&#232;&#240;&#221;;,           > E8 F0 DD 3B 2C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022C3BDF5A40, 16 bytes long.
 Data: <&#192;&#240;&#221;;,           > C0 F0 DD 3B 2C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022C3BDF5540, 16 bytes long.
 Data: < &#240;&#221;;,           > 98 F0 DD 3B 2C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022C3BDF0EF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000022C3BDF6210, 16 bytes long.
 Data: <p&#240;&#221;;,           > 70 F0 DD 3B 2C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022C3BDDF070, 320 bytes long.
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{272} normal block at 0x0000022C3BDF59A0, 16 bytes long.
 Data: <`e&#223;;,           > 60 65 DF 3B 2C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022C3BDF5950, 16 bytes long.
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{270} normal block at 0x0000022C3BDF0E90, 32 bytes long.
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{269} normal block at 0x0000022C3BDF5720, 16 bytes long.
 Data: < e&#223;;,           > 10 65 DF 3B 2C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022C3BDF0A70, 32 bytes long.
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{267} normal block at 0x0000022C3BDF6030, 16 bytes long.
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{266} normal block at 0x0000022C3BDF61C0, 16 bytes long.
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{265} normal block at 0x0000022C3BDF5770, 16 bytes long.
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{264} normal block at 0x0000022C3BDF5E50, 16 bytes long.
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{263} normal block at 0x0000022C3BDF60D0, 16 bytes long.
 Data: <&#184;c&#223;;,           > B8 63 DF 3B 2C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022C3BDF5AE0, 16 bytes long.
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{260} normal block at 0x0000022C3BDF54F0, 16 bytes long.
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{259} normal block at 0x0000022C3BDF0800, 40 bytes long.
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{258} normal block at 0x0000022C3BDF58B0, 16 bytes long.
 Data: <pc&#223;;,           > 70 63 DF 3B 2C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022C3BDF62B0, 16 bytes long.
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{256} normal block at 0x0000022C3BDF1910, 32 bytes long.
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{255} normal block at 0x0000022C3BDF5E00, 16 bytes long.
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{254} normal block at 0x0000022C3BDF6320, 992 bytes long.
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{90} normal block at 0x0000022C3BDF0A10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000022C3BDED240, 16 bytes long.
 Data: <&#224;&#219;&#221;;,           > E0 DB DD 3B 2C 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000022C3BDDDBE0, 40 bytes long.
 Data: <@&#210;&#222;;,     &#223;;,   > 40 D2 DE 3B 2C 02 00 00 10 0A DF 3B 2C 02 00 00 
{67} normal block at 0x0000022C3BDEDC40, 16 bytes long.
 Data: < &#234;? &#246;           > 80 EA 3F 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022C3BDED1A0, 16 bytes long.
 Data: <@&#233;? &#246;           > 40 E9 3F 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022C3BDED100, 16 bytes long.
 Data: <&#248;W< &#246;           > F8 57 3C 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022C3BDED060, 16 bytes long.
 Data: <&#216;W< &#246;           > D8 57 3C 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022C3BDED4C0, 16 bytes long.
 Data: <P < &#246;           > 50 04 3C 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022C3BDED6A0, 16 bytes long.
 Data: <0 < &#246;           > 30 04 3C 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022C3BDED920, 16 bytes long.
 Data: <&#224; < &#246;           > E0 02 3C 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022C3BDED420, 16 bytes long.
 Data: <  < &#246;           > 10 04 3C 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000022C3BDED650, 16 bytes long.
 Data: <p < &#246;           > 70 04 3C 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000022C3BDEDA10, 16 bytes long.
 Data: < &#192;: &#246;           > 18 C0 3A 88 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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