Task 38644208

Name shp2_A08_A02_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5754_5
Workunit 31589624
Created 8 May 2026, 7:38:29 UTC
Sent 8 May 2026, 7:38:43 UTC
Report deadline 13 May 2026, 7:38:43 UTC
Received 10 May 2026, 9:41:44 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 611392
Run time 42 min 44 sec
CPU time 37 min 40 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 7,991.62 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 698.55 MB
Peak swap size 2.44 GB
Peak disk usage 2.81 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
System operacyjny nie mo�e uruchomi� (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
10:59:35 (10268): wrapper (7.9.26016): starting
10:59:35 (10268): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A02_0.pdb
QB_A08_A02_0.xml
QB_A08_A02.inpcrd
QB_A08_A02_input.yaml
QB_A08_A02.pdb
QB_A08_A02.prmtop
QB_A08_A02_sys.xml
run.bat
run.sh
10:59:40 (10268): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:59:40 (10268): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\1\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
11:39:37 (10268): C:/Windows/system32/cmd.exe exited; CPU time 2260.968750
11:39:37 (10268): app exit status: 0x16
11:39:37 (10268): 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: 26012799 bytes.
Dumping objects ->
{3835194} normal block at 0x000002170ED4C150, 48 bytes long.
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{3835183} normal block at 0x000002170ED4C0E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835172} normal block at 0x000002170ED4B7B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835161} normal block at 0x000002170D1DD280, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835150} normal block at 0x000002170D1DD590, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835119} normal block at 0x000002170ED959E0, 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) : {3835105} normal block at 0x000002170D1D7660, 8 bytes long.
 Data: <  &#172;     > 00 00 AC 0E 17 02 00 00 
{3833963} normal block at 0x000002170D1D7250, 8 bytes long.
 Data: <&#224;&#150;      > E0 96 1C 0D 17 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002170D1E1700, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002170D1E45A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002170D1E32D0, 16 bytes long.
 Data: <(>              > 28 3E 1E 0D 17 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002170D1E3230, 16 bytes long.
 Data: < >              > 00 3E 1E 0D 17 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002170D1DBBF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002170D1E31E0, 16 bytes long.
 Data: <&#216;=              > D8 3D 1E 0D 17 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002170D1E3370, 16 bytes long.
 Data: <&#176;=              > B0 3D 1E 0D 17 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002170D1E2BA0, 16 bytes long.
 Data: < =              > 88 3D 1E 0D 17 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002170D1E2920, 16 bytes long.
 Data: <`=              > 60 3D 1E 0D 17 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002170D1DD2F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002170D1E2B50, 16 bytes long.
 Data: <&#216;%              > D8 25 1E 0D 17 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002170D1DBB90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002170D1E28D0, 16 bytes long.
 Data: <&#176;%              > B0 25 1E 0D 17 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002170D1E2FB0, 16 bytes long.
 Data: < %              > 88 25 1E 0D 17 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002170D1E35A0, 16 bytes long.
 Data: <`%              > 60 25 1E 0D 17 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002170D1E34B0, 16 bytes long.
 Data: <8%              > 38 25 1E 0D 17 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002170D1E2C40, 16 bytes long.
 Data: < %              > 10 25 1E 0D 17 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002170D1E35F0, 16 bytes long.
 Data: <&#232;$              > E8 24 1E 0D 17 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002170D1DBA70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002170D1E2740, 16 bytes long.
 Data: <&#192;$              > C0 24 1E 0D 17 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002170D1E24C0, 320 bytes long.
 Data: <@'      p&#186;      > 40 27 1E 0D 17 02 00 00 70 BA 1D 0D 17 02 00 00 
{277} normal block at 0x000002170D1E2AB0, 16 bytes long.
 Data: <@=              > 40 3D 1E 0D 17 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002170D1E3690, 16 bytes long.
 Data: < =              > 18 3D 1E 0D 17 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002170D1DB710, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002170D1E2D30, 16 bytes long.
 Data: <&#240;<              > F0 3C 1E 0D 17 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002170D1DC430, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002170D1E3640, 16 bytes long.
 Data: <8<              > 38 3C 1E 0D 17 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002170D1E3190, 16 bytes long.
 Data: < <              > 10 3C 1E 0D 17 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002170D1E2B00, 16 bytes long.
 Data: <&#232;;              > E8 3B 1E 0D 17 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002170D1E2C90, 16 bytes long.
 Data: <&#192;;              > C0 3B 1E 0D 17 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002170D1E3500, 16 bytes long.
 Data: < ;              > 98 3B 1E 0D 17 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002170D1E2E20, 16 bytes long.
 Data: <p;              > 70 3B 1E 0D 17 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002170D1E2EC0, 16 bytes long.
 Data: <&#224;&#214;              > E0 D6 1D 0D 17 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002170D1DD6E0, 40 bytes long.
 Data: <&#192;.      &#224;Y&#217;     > C0 2E 1E 0D 17 02 00 00 E0 59 D9 0E 17 02 00 00 
{263} normal block at 0x000002170D1E2E70, 16 bytes long.
 Data: <P;              > 50 3B 1E 0D 17 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002170D1E2790, 16 bytes long.
 Data: <(;              > 28 3B 1E 0D 17 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002170D1DC610, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002170D1E2DD0, 16 bytes long.
 Data: < ;              > 00 3B 1E 0D 17 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002170D1E3B00, 992 bytes long.
 Data: <&#208;-       &#198;      > D0 2D 1E 0D 17 02 00 00 10 C6 1D 0D 17 02 00 00 
{95} normal block at 0x000002170D1DBAD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002170D1D6F30, 16 bytes long.
 Data: <p&#214;              > 70 D6 1D 0D 17 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002170D1DD670, 40 bytes long.
 Data: <0o      &#208;&#186;      > 30 6F 1D 0D 17 02 00 00 D0 BA 1D 0D 17 02 00 00 
{72} normal block at 0x000002170D1D71B0, 16 bytes long.
 Data: < &#234;&#234;&#218;&#247;           > 80 EA EA DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002170D1D7070, 16 bytes long.
 Data: <@&#233;&#234;&#218;&#247;           > 40 E9 EA DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002170D1D6C10, 16 bytes long.
 Data: <&#248;W&#231;&#218;&#247;           > F8 57 E7 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002170D1D6990, 16 bytes long.
 Data: <&#216;W&#231;&#218;&#247;           > D8 57 E7 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002170D1D6B70, 16 bytes long.
 Data: <P &#231;&#218;&#247;           > 50 04 E7 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002170D1D7610, 16 bytes long.
 Data: <0 &#231;&#218;&#247;           > 30 04 E7 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002170D1D7340, 16 bytes long.
 Data: <&#224; &#231;&#218;&#247;           > E0 02 E7 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002170D1D7160, 16 bytes long.
 Data: <  &#231;&#218;&#247;           > 10 04 E7 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002170D1D6E90, 16 bytes long.
 Data: <p &#231;&#218;&#247;           > 70 04 E7 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002170D1D6D50, 16 bytes long.
 Data: < &#192;&#229;&#218;&#247;           > 18 C0 E5 DA F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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