Task 38613912

Name TYK2_A08_A09_r0_2-QUICO_ATM_OpenFF_TYK2-5-6-RND5097_0
Workunit 31566325
Created 17 Apr 2026, 4:15:49 UTC
Sent 17 Apr 2026, 4:15:52 UTC
Report deadline 22 Apr 2026, 4:15:52 UTC
Received 17 Apr 2026, 6:50:21 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 652042
Run time 2 min 44 sec
CPU time 1 min 36 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 83,074.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 647.52 MB
Peak swap size 13.08 GB
Peak disk usage 1.49 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
23:46:35 (34744): wrapper (7.9.26016): starting
23:46:35 (34744): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A09_0.pdb
QB_A08_A09_0.xml
QB_A08_A09.inpcrd
QB_A08_A09_input.yaml
QB_A08_A09.pdb
QB_A08_A09.prmtop
QB_A08_A09_sys.xml
run.bat
run.sh
23:46:36 (34744): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:46:36 (34744): 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\BOINC2\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 'c:\ProgramData\BOINC2\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 "c:\ProgramData\BOINC2\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "c:\ProgramData\BOINC2\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "c:\ProgramData\BOINC2\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "c:\ProgramData\BOINC2\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "c:\ProgramData\BOINC2\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\ProgramData\BOINC2\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
    pot = job['openmm_worker'].get_energy()
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\ProgramData\BOINC2\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\ProgramData\BOINC2\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "c:\ProgramData\BOINC2\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
23:48:36 (34744): C:/Windows/system32/cmd.exe exited; CPU time 96.437500
23:48:36 (34744): app exit status: 0x16
23:48:36 (34744): 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: 1832671 bytes.
Dumping objects ->
{3835650} normal block at 0x000002723C169580, 48 bytes long.
 Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835639} normal block at 0x000002723C1444A0, 48 bytes long.
 Data: <HOME=c:\programD> 48 4F 4D 45 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835628} normal block at 0x000002723C144430, 48 bytes long.
 Data: <TMP=c:\programDa> 54 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 61 
{3835617} normal block at 0x000002723C1440B0, 48 bytes long.
 Data: <TEMP=c:\programD> 54 45 4D 50 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
{3835606} normal block at 0x000002723C1443C0, 48 bytes long.
 Data: <TMPDIR=c:\progra> 54 4D 50 44 49 52 3D 63 3A 5C 70 72 6F 67 72 61 
{3835575} normal block at 0x000002723DEF99A0, 64 bytes long.
 Data: <PATH=c:\programD> 50 41 54 48 3D 63 3A 5C 70 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835562} normal block at 0x000002723C13D420, 8 bytes long.
 Data: <   <r   > 00 00 10 3C 72 02 00 00 
{3833961} normal block at 0x000002723C13D100, 8 bytes long.
 Data: <&#176;&#215; <r   > B0 D7 12 3C 72 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000002723C1311E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002723C131E40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000002723C145690, 16 bytes long.
 Data: <&#200;Z <r           > C8 5A 14 3C 72 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002723C144D80, 16 bytes long.
 Data: <&#160;Z <r           > A0 5A 14 3C 72 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002723C1411E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000002723C144C90, 16 bytes long.
 Data: <xZ <r           > 78 5A 14 3C 72 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002723C144B50, 16 bytes long.
 Data: <PZ <r           > 50 5A 14 3C 72 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002723C1447E0, 16 bytes long.
 Data: <(Z <r           > 28 5A 14 3C 72 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002723C144FB0, 16 bytes long.
 Data: < Z <r           > 00 5A 14 3C 72 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002723C1446D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000002723C144CE0, 16 bytes long.
 Data: <&#232;  <r           > E8 07 13 3C 72 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002723C140B80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000002723C145050, 16 bytes long.
 Data: <&#192;  <r           > C0 07 13 3C 72 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002723C1451E0, 16 bytes long.
 Data: <   <r           > 98 07 13 3C 72 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002723C145730, 16 bytes long.
 Data: <p  <r           > 70 07 13 3C 72 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002723C144A10, 16 bytes long.
 Data: <H  <r           > 48 07 13 3C 72 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002723C144AB0, 16 bytes long.
 Data: <   <r           > 20 07 13 3C 72 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002723C1455A0, 16 bytes long.
 Data: <&#248;  <r           > F8 06 13 3C 72 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002723C141780, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000002723C144F60, 16 bytes long.
 Data: <&#208;  <r           > D0 06 13 3C 72 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002723C1306D0, 320 bytes long.
 Data: <`O <r      <r   > 60 4F 14 3C 72 02 00 00 80 17 14 3C 72 02 00 00 
{276} normal block at 0x000002723C144D30, 16 bytes long.
 Data: <&#224;Y <r           > E0 59 14 3C 72 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002723C145370, 16 bytes long.
 Data: <&#184;Y <r           > B8 59 14 3C 72 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002723C141240, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000002723C145140, 16 bytes long.
 Data: < Y <r           > 90 59 14 3C 72 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002723C1414E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000002723C144B00, 16 bytes long.
 Data: <&#216;X <r           > D8 58 14 3C 72 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002723C144BF0, 16 bytes long.
 Data: <&#176;X <r           > B0 58 14 3C 72 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002723C145190, 16 bytes long.
 Data: < X <r           > 88 58 14 3C 72 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002723C144880, 16 bytes long.
 Data: <`X <r           > 60 58 14 3C 72 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002723C144F10, 16 bytes long.
 Data: <8X <r           > 38 58 14 3C 72 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002723C1450F0, 16 bytes long.
 Data: < X <r           > 10 58 14 3C 72 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002723C1449C0, 16 bytes long.
 Data: <&#240;E <r           > F0 45 14 3C 72 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002723C1445F0, 40 bytes long.
 Data: <&#192;I <r   &#160; &#239;=r   > C0 49 14 3C 72 02 00 00 A0 99 EF 3D 72 02 00 00 
{262} normal block at 0x000002723C144EC0, 16 bytes long.
 Data: <&#240;W <r           > F0 57 14 3C 72 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002723C144970, 16 bytes long.
 Data: <&#200;W <r           > C8 57 14 3C 72 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002723C140CA0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000002723C145640, 16 bytes long.
 Data: <&#160;W <r           > A0 57 14 3C 72 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002723C1457A0, 992 bytes long.
 Data: <@V <r   &#160;  <r   > 40 56 14 3C 72 02 00 00 A0 0C 14 3C 72 02 00 00 
{94} normal block at 0x000002723C141120, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000002723C13D6A0, 16 bytes long.
 Data: <&#208;&#227; <r           > D0 E3 12 3C 72 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000002723C12E3D0, 40 bytes long.
 Data: <&#160;&#214; <r      <r   > A0 D6 13 3C 72 02 00 00 20 11 14 3C 72 02 00 00 
{71} normal block at 0x000002723C13DE20, 16 bytes long.
 Data: < &#234;&#139;&#134;&#247;           > 80 EA 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002723C13E000, 16 bytes long.
 Data: <@&#233;&#139;&#134;&#247;           > 40 E9 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002723C13D330, 16 bytes long.
 Data: <&#248;W &#134;&#247;           > F8 57 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002723C13D0B0, 16 bytes long.
 Data: <&#216;W &#134;&#247;           > D8 57 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002723C13D7E0, 16 bytes long.
 Data: <P  &#134;&#247;           > 50 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002723C13DD30, 16 bytes long.
 Data: <0  &#134;&#247;           > 30 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002723C13DEC0, 16 bytes long.
 Data: <&#224;  &#134;&#247;           > E0 02 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002723C13D600, 16 bytes long.
 Data: <   &#134;&#247;           > 10 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002723C13DBF0, 16 bytes long.
 Data: <p  &#134;&#247;           > 70 04 88 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002723C13DA60, 16 bytes long.
 Data: < &#192;&#134;&#134;&#247;           > 18 C0 86 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra