Task 38596183

Name TYK2_A08_A14_r0_4-QUICO_ATM_OFF23_NAGL_TYK2-0-4-RND6871_1
Workunit 31552169
Created 24 Mar 2026, 11:10:58 UTC
Sent 24 Mar 2026, 11:11:04 UTC
Report deadline 29 Mar 2026, 11:11:04 UTC
Received 24 Mar 2026, 13:02:05 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 620824
Run time 2 min 38 sec
CPU time 43 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 15,675.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 608.22 MB
Peak swap size 8.26 GB
Peak disk usage 1.52 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
���������� ������� �� ����� �������� (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
15:58:56 (3092): wrapper (7.9.26016): starting
15:58:56 (3092): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A14_0.pdb
QB_A08_A14_0.xml
QB_A08_A14.inpcrd
QB_A08_A14_input.yaml
QB_A08_A14.pdb
QB_A08_A14.prmtop
QB_A08_A14_sys.xml
run.bat
run.sh
15:58:58 (3092): Library/usr/bin/tar.exe exited; CPU time 0.031250
15:58:58 (3092): 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
16:00:07 (3092): C:/Windows/system32/cmd.exe exited; CPU time 43.843750
16:00:07 (3092): app exit status: 0x16
16:00:07 (3092): 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: 1554223 bytes.
Dumping objects ->
{3835509} normal block at 0x0000017E771814E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835498} normal block at 0x0000017E77181A90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835487} normal block at 0x0000017E77181D30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835476} normal block at 0x0000017E77181CC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835465} normal block at 0x0000017E77181BE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835434} normal block at 0x0000017E77183070, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835421} normal block at 0x0000017E7714D4D0, 8 bytes long.
 Data: <   w~   > 00 00 0D 77 7E 01 00 00 
{3833993} normal block at 0x0000017E7714D480, 8 bytes long.
 Data: <@&#200;&#227;x~   > 40 C8 E3 78 7E 01 00 00 
..\zip\boinc_zip.cpp(122) : {328} normal block at 0x0000017E77147D30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{313} normal block at 0x0000017E77145F80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{312} normal block at 0x0000017E7715ED50, 16 bytes long.
 Data: < &#243; w~           > 18 F3 15 77 7E 01 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x0000017E7715EC60, 16 bytes long.
 Data: <&#240;&#242; w~           > F0 F2 15 77 7E 01 00 00 00 00 00 00 00 00 00 00 
{310} normal block at 0x0000017E7715A610, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{309} normal block at 0x0000017E7715EBC0, 16 bytes long.
 Data: <&#200;&#242; w~           > C8 F2 15 77 7E 01 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x0000017E7715EA80, 16 bytes long.
 Data: <&#160;&#242; w~           > A0 F2 15 77 7E 01 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x0000017E7715EA30, 16 bytes long.
 Data: <x&#242; w~           > 78 F2 15 77 7E 01 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x0000017E7715EC10, 16 bytes long.
 Data: <P&#242; w~           > 50 F2 15 77 7E 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000017E77156980, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{304} normal block at 0x0000017E7715E9E0, 16 bytes long.
 Data: <&#200;q w~           > C8 71 14 77 7E 01 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000017E7715AB50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{302} normal block at 0x0000017E7715E940, 16 bytes long.
 Data: <&#160;q w~           > A0 71 14 77 7E 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000017E7715E8F0, 16 bytes long.
 Data: <xq w~           > 78 71 14 77 7E 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000017E7715E260, 16 bytes long.
 Data: <Pq w~           > 50 71 14 77 7E 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000017E7715E0D0, 16 bytes long.
 Data: <(q w~           > 28 71 14 77 7E 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000017E7715E8A0, 16 bytes long.
 Data: < q w~           > 00 71 14 77 7E 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000017E7715EE40, 16 bytes long.
 Data: <&#216;p w~           > D8 70 14 77 7E 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017E7715B1B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{294} normal block at 0x0000017E7715E580, 16 bytes long.
 Data: <&#176;p w~           > B0 70 14 77 7E 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017E771470B0, 320 bytes long.
 Data: <&#128;&#229; w~   &#176;&#177; w~   > 80 E5 15 77 7E 01 00 00 B0 B1 15 77 7E 01 00 00 
{292} normal block at 0x0000017E7715E080, 16 bytes long.
 Data: <0&#242; w~           > 30 F2 15 77 7E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017E7715EB20, 16 bytes long.
 Data: < &#242; w~           > 08 F2 15 77 7E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017E7715AFD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{289} normal block at 0x0000017E7715E4E0, 16 bytes long.
 Data: <&#224;&#241; w~           > E0 F1 15 77 7E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017E7715AF70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{287} normal block at 0x0000017E7715E490, 16 bytes long.
 Data: <(&#241; w~           > 28 F1 15 77 7E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000017E7715E030, 16 bytes long.
 Data: < &#241; w~           > 00 F1 15 77 7E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017E7715E210, 16 bytes long.
 Data: <&#216;&#240; w~           > D8 F0 15 77 7E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017E7715E1C0, 16 bytes long.
 Data: <&#176;&#240; w~           > B0 F0 15 77 7E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017E7715E3F0, 16 bytes long.
 Data: < &#240; w~           > 88 F0 15 77 7E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017E7715EDF0, 16 bytes long.
 Data: <`&#240; w~           > 60 F0 15 77 7E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017E7715E990, 16 bytes long.
 Data: <&#160;h w~           > A0 68 15 77 7E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017E771568A0, 40 bytes long.
 Data: <&#144;&#233; w~   p0 w~   > 90 E9 15 77 7E 01 00 00 70 30 18 77 7E 01 00 00 
{278} normal block at 0x0000017E7715E850, 16 bytes long.
 Data: <@&#240; w~           > 40 F0 15 77 7E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017E7715EF30, 16 bytes long.
 Data: < &#240; w~           > 18 F0 15 77 7E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017E7715A790, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{275} normal block at 0x0000017E7715EAD0, 16 bytes long.
 Data: <&#240;&#239; w~           > F0 EF 15 77 7E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017E7715EFF0, 992 bytes long.
 Data: <&#208;&#234; w~   &#144;&#167; w~   > D0 EA 15 77 7E 01 00 00 90 A7 15 77 7E 01 00 00 
{110} normal block at 0x0000017E7715B3F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{109} normal block at 0x0000017E7714D3E0, 16 bytes long.
 Data: <@k w~           > 40 6B 15 77 7E 01 00 00 00 00 00 00 00 00 00 00 
{108} normal block at 0x0000017E77156B40, 40 bytes long.
 Data: <&#224;&#211; w~   &#240;&#179; w~   > E0 D3 14 77 7E 01 00 00 F0 B3 15 77 7E 01 00 00 
{87} normal block at 0x0000017E7714D340, 16 bytes long.
 Data: <&#128;&#234;&#229;&#164;&#247;           > 80 EA E5 A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x0000017E7714D2F0, 16 bytes long.
 Data: <@&#233;&#229;&#164;&#247;           > 40 E9 E5 A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x0000017E7714DD40, 16 bytes long.
 Data: <&#248;W&#226;&#164;&#247;           > F8 57 E2 A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000017E7714D2A0, 16 bytes long.
 Data: <&#216;W&#226;&#164;&#247;           > D8 57 E2 A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000017E7714D750, 16 bytes long.
 Data: <P &#226;&#164;&#247;           > 50 04 E2 A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000017E7714D7A0, 16 bytes long.
 Data: <0 &#226;&#164;&#247;           > 30 04 E2 A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x0000017E7714D1B0, 16 bytes long.
 Data: <&#224; &#226;&#164;&#247;           > E0 02 E2 A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x0000017E7714D700, 16 bytes long.
 Data: <  &#226;&#164;&#247;           > 10 04 E2 A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x0000017E7714D160, 16 bytes long.
 Data: <p &#226;&#164;&#247;           > 70 04 E2 A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x0000017E7714D110, 16 bytes long.
 Data: < &#192;&#224;&#164;&#247;           > 18 C0 E0 A4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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