Task 38596125

Name TYK2_A15_A01_r0_4-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND3954_0
Workunit 31552209
Created 24 Mar 2026, 11:04:23 UTC
Sent 24 Mar 2026, 11:04:39 UTC
Report deadline 29 Mar 2026, 11:04:39 UTC
Received 24 Mar 2026, 11:08:47 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 638102
Run time 2 min 33 sec
CPU time 38 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 23,986.36 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 663.08 MB
Peak swap size 3.70 GB
Peak disk usage 1.42 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann (null) nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:06:13 (20944): wrapper (7.9.26016): starting
12:06:13 (20944): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A01_0.pdb
QB_A15_A01_0.xml
QB_A15_A01.inpcrd
QB_A15_A01_input.yaml
QB_A15_A01.pdb
QB_A15_A01.prmtop
QB_A15_A01_sys.xml
run.bat
run.sh
12:06:15 (20944): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:06:15 (20944): 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\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\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 "C:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\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\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\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
12:07:16 (20944): C:/Windows/system32/cmd.exe exited; CPU time 38.906250
12:07:16 (20944): app exit status: 0x16
12:07:16 (20944): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 601125 bytes.
Dumping objects ->
{3835218} normal block at 0x000001436D03E410, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835207} normal block at 0x000001436D03E720, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835196} normal block at 0x000001436D03E640, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835185} normal block at 0x000001436D03E090, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x000001436D03EC60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835143} normal block at 0x000001436EDA0780, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835132} normal block at 0x000001436EDB7890, 102 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) : {3835129} normal block at 0x000001436D03F9E0, 8 bytes long.
 Data: <  &#175;nC   > 00 00 AF 6E 43 01 00 00 
{3834528} normal block at 0x000001436EDB73C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000001436D03F7B0, 8 bytes long.
 Data: <&#192;x mC   > C0 78 02 6D 43 01 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001436D02D740, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001436D028D40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001436D03F120, 16 bytes long.
 Data: <&#248;  mC           > F8 99 03 6D 43 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001436D03F490, 16 bytes long.
 Data: <&#208;  mC           > D0 99 03 6D 43 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001436D03BB50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001436D03FBC0, 16 bytes long.
 Data: <&#168;  mC           > A8 99 03 6D 43 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001436D03F440, 16 bytes long.
 Data: <   mC           > 80 99 03 6D 43 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001436D03F3A0, 16 bytes long.
 Data: <X  mC           > 58 99 03 6D 43 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001436D03FDF0, 16 bytes long.
 Data: <0  mC           > 30 99 03 6D 43 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001436D03A600, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001436D040020, 16 bytes long.
 Data: <&#216;&#178; mC           > D8 B2 02 6D 43 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001436D03B5B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001436D03FB20, 16 bytes long.
 Data: <&#176;&#178; mC           > B0 B2 02 6D 43 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001436D03F1C0, 16 bytes long.
 Data: < &#178; mC           > 88 B2 02 6D 43 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001436D03F760, 16 bytes long.
 Data: <`&#178; mC           > 60 B2 02 6D 43 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001436D03FFD0, 16 bytes long.
 Data: <8&#178; mC           > 38 B2 02 6D 43 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001436D03F530, 16 bytes long.
 Data: < &#178; mC           > 10 B2 02 6D 43 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001436D03F3F0, 16 bytes long.
 Data: <&#232;&#177; mC           > E8 B1 02 6D 43 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001436D03B910, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001436D03FAD0, 16 bytes long.
 Data: <&#192;&#177; mC           > C0 B1 02 6D 43 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001436D02B1C0, 320 bytes long.
 Data: <&#208;&#250; mC    &#185; mC   > D0 FA 03 6D 43 01 00 00 10 B9 03 6D 43 01 00 00 
{269} normal block at 0x000001436D03F350, 16 bytes long.
 Data: <   mC           > 10 99 03 6D 43 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001436D03FF80, 16 bytes long.
 Data: <&#232;  mC           > E8 98 03 6D 43 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001436D03B310, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001436D03FEE0, 16 bytes long.
 Data: <&#192;  mC           > C0 98 03 6D 43 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001436D03B8B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001436D03F300, 16 bytes long.
 Data: <   mC           > 08 98 03 6D 43 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001436D03F170, 16 bytes long.
 Data: <&#224;&#151; mC           > E0 97 03 6D 43 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001436D03FA80, 16 bytes long.
 Data: <&#184;&#151; mC           > B8 97 03 6D 43 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001436D03FE90, 16 bytes long.
 Data: < &#151; mC           > 90 97 03 6D 43 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001436D03FA30, 16 bytes long.
 Data: <h&#151; mC           > 68 97 03 6D 43 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001436D03F260, 16 bytes long.
 Data: <@&#151; mC           > 40 97 03 6D 43 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001436D03FD00, 16 bytes long.
 Data: < &#165; mC           > 90 A5 03 6D 43 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001436D03A590, 40 bytes long.
 Data: < &#253; mC     &#218;nC   > 00 FD 03 6D 43 01 00 00 80 07 DA 6E 43 01 00 00 
{255} normal block at 0x000001436D03F210, 16 bytes long.
 Data: < &#151; mC           > 20 97 03 6D 43 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001436D03F800, 16 bytes long.
 Data: <&#248;&#150; mC           > F8 96 03 6D 43 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001436D03B850, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001436D03FDA0, 16 bytes long.
 Data: <&#208;&#150; mC           > D0 96 03 6D 43 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001436D0396D0, 992 bytes long.
 Data: <&#160;&#253; mC   P&#184; mC   > A0 FD 03 6D 43 01 00 00 50 B8 03 6D 43 01 00 00 
{87} normal block at 0x000001436D03B9D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001436D02BDB0, 16 bytes long.
 Data: <&#224;&#166; mC           > E0 A6 03 6D 43 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001436D03A6E0, 40 bytes long.
 Data: <&#176;&#189; mC   &#208;&#185; mC   > B0 BD 02 6D 43 01 00 00 D0 B9 03 6D 43 01 00 00 
{64} normal block at 0x000001436D02BB80, 16 bytes long.
 Data: < &#234;F1&#247;           > 80 EA 46 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001436D02C440, 16 bytes long.
 Data: <@&#233;F1&#247;           > 40 E9 46 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001436D02BE00, 16 bytes long.
 Data: <&#248;WC1&#247;           > F8 57 43 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001436D02BB30, 16 bytes long.
 Data: <&#216;WC1&#247;           > D8 57 43 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001436D02C4E0, 16 bytes long.
 Data: <P C1&#247;           > 50 04 43 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001436D02C3F0, 16 bytes long.
 Data: <0 C1&#247;           > 30 04 43 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001436D02C490, 16 bytes long.
 Data: <&#224; C1&#247;           > E0 02 43 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001436D02B8B0, 16 bytes long.
 Data: <  C1&#247;           > 10 04 43 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001436D02C030, 16 bytes long.
 Data: <p C1&#247;           > 70 04 43 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001436D02B860, 16 bytes long.
 Data: < &#192;A1&#247;           > 18 C0 41 31 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra