Task 38613005

Name tnks2_A27_A01_r0_1-QUICO_ATM_GAFF2_NAGL_TNKS2-4-6-RND9918_0
Workunit 31565555
Created 16 Apr 2026, 14:38:28 UTC
Sent 16 Apr 2026, 14:38:31 UTC
Report deadline 21 Apr 2026, 14:38:31 UTC
Received 16 Apr 2026, 19:43:12 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 651966
Run time 1 hours 13 min 8 sec
CPU time 59 min 27 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 9,653.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 559.33 MB
Peak swap size 12.63 GB
Peak disk usage 2.93 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(null) nelze spustit.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
20:29:41 (6200): wrapper (7.9.26016): starting
20:29:41 (6200): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A01_0.pdb
QB_A27_A01_0.xml
QB_A27_A01.inpcrd
QB_A27_A01_input.yaml
QB_A27_A01.pdb
QB_A27_A01.prmtop
QB_A27_A01_sys.xml
run.bat
run.sh
20:29:43 (6200): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:29:43 (6200): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\2\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
21:42:02 (6200): C:/Windows/system32/cmd.exe exited; CPU time 3567.406250
21:42:02 (6200): app exit status: 0x16
21:42:02 (6200): called boinc_finish(195)
0 bytes in 0 Free Blocks.
656 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: 62000013 bytes.
Dumping objects ->
{3835679} normal block at 0x000001751C56C340, 48 bytes long.
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{3835668} normal block at 0x000001751C56C2D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835657} normal block at 0x000001751A8A4C90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835646} normal block at 0x000001751A8A4C20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835635} normal block at 0x000001751A8A4B40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835604} normal block at 0x000001751C5B3640, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835593} normal block at 0x000001751A89A6C0, 200 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) : {3835590} normal block at 0x000001751A89DC90, 8 bytes long.
 Data: <  &#213; u   > 00 00 D5 1A 75 01 00 00 
{3834756} normal block at 0x000001751A89B5A0, 200 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001751A89D0B0, 8 bytes long.
 Data: < 4a u   > 90 34 61 1C 75 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001751A8908D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001751A8921C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000001751A8A5C80, 16 bytes long.
 Data: <he&#138; u           > 68 65 8A 1A 75 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001751A8A5E10, 16 bytes long.
 Data: <@e&#138; u           > 40 65 8A 1A 75 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001751A8A0C70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000001751A8A53C0, 16 bytes long.
 Data: < e&#138; u           > 18 65 8A 1A 75 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001751A8A5A50, 16 bytes long.
 Data: <&#240;d&#138; u           > F0 64 8A 1A 75 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001751A8A54B0, 16 bytes long.
 Data: <&#200;d&#138; u           > C8 64 8A 1A 75 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001751A8A5A00, 16 bytes long.
 Data: <&#160;d&#138; u           > A0 64 8A 1A 75 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001751A8A4830, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000001751A8A5370, 16 bytes long.
 Data: <8&#253;  u           > 38 FD 88 1A 75 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001751A8A1330, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000001751A8A59B0, 16 bytes long.
 Data: < &#253;  u           > 10 FD 88 1A 75 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001751A8A56E0, 16 bytes long.
 Data: <&#232;&#252;  u           > E8 FC 88 1A 75 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001751A8A5960, 16 bytes long.
 Data: <&#192;&#252;  u           > C0 FC 88 1A 75 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001751A8A5820, 16 bytes long.
 Data: < &#252;  u           > 98 FC 88 1A 75 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001751A8A5D70, 16 bytes long.
 Data: <p&#252;  u           > 70 FC 88 1A 75 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001751A8A5690, 16 bytes long.
 Data: <H&#252;  u           > 48 FC 88 1A 75 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001751A8A0F10, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x000001751A8A61D0, 16 bytes long.
 Data: < &#252;  u           > 20 FC 88 1A 75 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001751A88FC20, 320 bytes long.
 Data: <&#208;a&#138; u     &#138; u   > D0 61 8A 1A 75 01 00 00 10 0F 8A 1A 75 01 00 00 
{274} normal block at 0x000001751A8A52D0, 16 bytes long.
 Data: < d&#138; u           > 80 64 8A 1A 75 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001751A8A5F00, 16 bytes long.
 Data: <Xd&#138; u           > 58 64 8A 1A 75 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001751A8A0B50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000001751A8A5280, 16 bytes long.
 Data: <0d&#138; u           > 30 64 8A 1A 75 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001751A8A14B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000001751A8A6130, 16 bytes long.
 Data: <xc&#138; u           > 78 63 8A 1A 75 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001751A8A57D0, 16 bytes long.
 Data: <Pc&#138; u           > 50 63 8A 1A 75 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001751A8A5910, 16 bytes long.
 Data: <(c&#138; u           > 28 63 8A 1A 75 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001751A8A60E0, 16 bytes long.
 Data: < c&#138; u           > 00 63 8A 1A 75 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001751A8A5460, 16 bytes long.
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{264} normal block at 0x000001751A8A5640, 16 bytes long.
 Data: <&#176;b&#138; u           > B0 62 8A 1A 75 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001751A8A6090, 16 bytes long.
 Data: <pF&#138; u           > 70 46 8A 1A 75 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001751A8A4670, 40 bytes long.
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{260} normal block at 0x000001751A8A5320, 16 bytes long.
 Data: < b&#138; u           > 90 62 8A 1A 75 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001751A8A55F0, 16 bytes long.
 Data: <hb&#138; u           > 68 62 8A 1A 75 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001751A8A0AF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000001751A8A6180, 16 bytes long.
 Data: <@b&#138; u           > 40 62 8A 1A 75 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001751A8A6240, 992 bytes long.
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{92} normal block at 0x000001751A8A0670, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000001751A89D880, 16 bytes long.
 Data: < &#215;  u           > 20 D7 88 1A 75 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001751A88D720, 40 bytes long.
 Data: < &#216;&#137; u   p &#138; u   > 80 D8 89 1A 75 01 00 00 70 06 8A 1A 75 01 00 00 
{69} normal block at 0x000001751A89DE20, 16 bytes long.
 Data: < &#234;&#155; &#246;           > 80 EA 9B 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001751A89DDD0, 16 bytes long.
 Data: <@&#233;&#155; &#246;           > 40 E9 9B 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001751A89D830, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001751A89D510, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001751A89D4C0, 16 bytes long.
 Data: <P   &#246;           > 50 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001751A89D290, 16 bytes long.
 Data: <0   &#246;           > 30 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001751A89D1F0, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001751A89DD80, 16 bytes long.
 Data: <    &#246;           > 10 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001751A89CF20, 16 bytes long.
 Data: <p   &#246;           > 70 04 98 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001751A89D470, 16 bytes long.
 Data: < &#192;&#150; &#246;           > 18 C0 96 1B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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