Task 38616350

Name TYK2_A06_A01_r0_2-QUICO_ATM_OpenFF_TYK2-4-6-RND9707_1
Workunit 31568232
Created 17 Apr 2026, 19:59:05 UTC
Sent 17 Apr 2026, 20:00:01 UTC
Report deadline 22 Apr 2026, 20:00:01 UTC
Received 17 Apr 2026, 20:30:48 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 650482
Run time 25 min 34 sec
CPU time 22 min 51 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 62,982.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 666.02 MB
Peak swap size 13.26 GB
Peak disk usage 1.57 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<message>
Das Betriebssystem kann %1 nicht ausf�hren.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
22:04:01 (22472): wrapper (7.9.26016): starting
22:04:01 (22472): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A01_0.pdb
QB_A06_A01_0.xml
QB_A06_A01.inpcrd
QB_A06_A01_input.yaml
QB_A06_A01.pdb
QB_A06_A01.prmtop
QB_A06_A01_sys.xml
run.bat
run.sh
22:04:02 (22472): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:04:02 (22472): 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
22:28:59 (22472): C:/Windows/system32/cmd.exe exited; CPU time 1371.671875
22:28:59 (22472): app exit status: 0x16
22:28:59 (22472): 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: 22496635 bytes.
Dumping objects ->
{3835629} normal block at 0x000001B308336330, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835618} normal block at 0x000001B308336250, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835607} normal block at 0x000001B308336790, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835596} normal block at 0x000001B308336800, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835585} normal block at 0x000001B3083362C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835554} normal block at 0x000001B30A038290, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x000001B30A04E720, 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) : {3835540} normal block at 0x000001B30832D8A0, 8 bytes long.
 Data: <  t &#179;   > 00 00 74 08 B3 01 00 00 
{3834716} normal block at 0x000001B30A04DCD0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000001B30832D7B0, 8 bytes long.
 Data: <&#160;&#233;@ &#179;   > A0 E9 40 08 B3 01 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001B308321210, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B308322520, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001B3083356B0, 16 bytes long.
 Data: <(`3 &#179;           > 28 60 33 08 B3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001B308335660, 16 bytes long.
 Data: < `3 &#179;           > 00 60 33 08 B3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B308330F60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001B308334F80, 16 bytes long.
 Data: <&#216;_3 &#179;           > D8 5F 33 08 B3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B308335340, 16 bytes long.
 Data: <&#176;_3 &#179;           > B0 5F 33 08 B3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B308335250, 16 bytes long.
 Data: < _3 &#179;           > 88 5F 33 08 B3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B3083352F0, 16 bytes long.
 Data: <`_3 &#179;           > 60 5F 33 08 B3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B3083364F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001B308335160, 16 bytes long.
 Data: <&#232;&#206;1 &#179;           > E8 CE 31 08 B3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B308331260, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001B308334AD0, 16 bytes long.
 Data: <&#192;&#206;1 &#179;           > C0 CE 31 08 B3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B308334A30, 16 bytes long.
 Data: < &#206;1 &#179;           > 98 CE 31 08 B3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001B308334F30, 16 bytes long.
 Data: <p&#206;1 &#179;           > 70 CE 31 08 B3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B308335570, 16 bytes long.
 Data: <H&#206;1 &#179;           > 48 CE 31 08 B3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B308334FD0, 16 bytes long.
 Data: < &#206;1 &#179;           > 20 CE 31 08 B3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B3083357A0, 16 bytes long.
 Data: <&#248;&#205;1 &#179;           > F8 CD 31 08 B3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B308331200, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001B308334940, 16 bytes long.
 Data: <&#208;&#205;1 &#179;           > D0 CD 31 08 B3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B30831CDD0, 320 bytes long.
 Data: <@I3 &#179;     3 &#179;   > 40 49 33 08 B3 01 00 00 00 12 33 08 B3 01 00 00 
{273} normal block at 0x000001B308335110, 16 bytes long.
 Data: <@_3 &#179;           > 40 5F 33 08 B3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B3083352A0, 16 bytes long.
 Data: < _3 &#179;           > 18 5F 33 08 B3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B308330900, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001B308334DF0, 16 bytes long.
 Data: <&#240;^3 &#179;           > F0 5E 33 08 B3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001B308330D80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001B308334C60, 16 bytes long.
 Data: <8^3 &#179;           > 38 5E 33 08 B3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B308334EE0, 16 bytes long.
 Data: < ^3 &#179;           > 10 5E 33 08 B3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001B308334B20, 16 bytes long.
 Data: <&#232;]3 &#179;           > E8 5D 33 08 B3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B308334C10, 16 bytes long.
 Data: <&#192;]3 &#179;           > C0 5D 33 08 B3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B308334DA0, 16 bytes long.
 Data: < ]3 &#179;           > 98 5D 33 08 B3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001B308335520, 16 bytes long.
 Data: <p]3 &#179;           > 70 5D 33 08 B3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001B308335610, 16 bytes long.
 Data: < &#207;1 &#179;           > 90 CF 31 08 B3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001B30831CF90, 40 bytes long.
 Data: < V3 &#179;    &#130;  &#179;   > 10 56 33 08 B3 01 00 00 90 82 03 0A B3 01 00 00 
{259} normal block at 0x000001B3083350C0, 16 bytes long.
 Data: <P]3 &#179;           > 50 5D 33 08 B3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001B3083355C0, 16 bytes long.
 Data: <(]3 &#179;           > 28 5D 33 08 B3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001B308330B40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001B308334D00, 16 bytes long.
 Data: < ]3 &#179;           > 00 5D 33 08 B3 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001B308335D00, 992 bytes long.
 Data: < M3 &#179;   @ 3 &#179;   > 00 4D 33 08 B3 01 00 00 40 0B 33 08 B3 01 00 00 
{91} normal block at 0x000001B308330E40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001B30832DA30, 16 bytes long.
 Data: <p&#178;1 &#179;           > 70 B2 31 08 B3 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001B30831B270, 40 bytes long.
 Data: <0&#218;2 &#179;   @ 3 &#179;   > 30 DA 32 08 B3 01 00 00 40 0E 33 08 B3 01 00 00 
{68} normal block at 0x000001B30832D030, 16 bytes long.
 Data: < &#234;lg&#246;           > 80 EA 6C 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B30832D580, 16 bytes long.
 Data: <@&#233;lg&#246;           > 40 E9 6C 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B30832DE40, 16 bytes long.
 Data: <&#248;Wig&#246;           > F8 57 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B30832CFE0, 16 bytes long.
 Data: <&#216;Wig&#246;           > D8 57 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B30832DC60, 16 bytes long.
 Data: <P ig&#246;           > 50 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001B30832DC10, 16 bytes long.
 Data: <0 ig&#246;           > 30 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001B30832D490, 16 bytes long.
 Data: <&#224; ig&#246;           > E0 02 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001B30832D300, 16 bytes long.
 Data: <  ig&#246;           > 10 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001B30832D2B0, 16 bytes long.
 Data: <p ig&#246;           > 70 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001B30832D440, 16 bytes long.
 Data: < &#192;gg&#246;           > 18 C0 67 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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