Task 38643585

Name shp2_A25_A16_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4684_6
Workunit 31589759
Created 7 May 2026, 15:53:25 UTC
Sent 7 May 2026, 15:53:30 UTC
Report deadline 12 May 2026, 15:53:30 UTC
Received 7 May 2026, 16:39:21 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 631341
Run time 30 min 48 sec
CPU time 29 min 30 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 29,151.46 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 759.60 MB
Peak swap size 14.58 GB
Peak disk usage 2.81 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
System operacyjny nie mo�e uruchomi� (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
18:08:57 (12108): wrapper (7.9.26016): starting
18:08:57 (12108): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A16_0.pdb
QB_A25_A16_0.xml
QB_A25_A16.inpcrd
QB_A25_A16_input.yaml
QB_A25_A16.pdb
QB_A25_A16.prmtop
QB_A25_A16_sys.xml
run.bat
run.sh
18:09:00 (12108): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:09:00 (12108): 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_GPUGRID\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_GPUGRID\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_GPUGRID\slots\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC_GPUGRID\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_GPUGRID\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC_GPUGRID\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC_GPUGRID\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_GPUGRID\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC_GPUGRID\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_GPUGRID\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
18:37:30 (12108): C:/Windows/system32/cmd.exe exited; CPU time 1770.937500
18:37:30 (12108): app exit status: 0x16
18:37:30 (12108): called boinc_finish(195)
0 bytes in 0 Free Blocks.
632 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: 22930239 bytes.
Dumping objects ->
{3835306} normal block at 0x0000022CEF0B4480, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835295} normal block at 0x0000022CED235340, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835284} normal block at 0x0000022CED2356C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835273} normal block at 0x0000022CED2351F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x0000022CED2358F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835231} normal block at 0x0000022CEF0B5100, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x0000022CED25B280, 180 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) : {3835217} normal block at 0x0000022CED22D730, 8 bytes long.
 Data: <   &#237;,   > 00 00 1A ED 2C 02 00 00 
{3834592} normal block at 0x0000022CED25B730, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000022CED22D7D0, 8 bytes long.
 Data: <  %&#237;,   > 90 BD 25 ED 2C 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000022CED220F90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000022CED2227B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000022CED2364E0, 16 bytes long.
 Data: < s#&#237;,           > 18 73 23 ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022CED2369E0, 16 bytes long.
 Data: <&#240;r#&#237;,           > F0 72 23 ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022CED230600, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000022CED236080, 16 bytes long.
 Data: <&#200;r#&#237;,           > C8 72 23 ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022CED236440, 16 bytes long.
 Data: <&#160;r#&#237;,           > A0 72 23 ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022CED236AD0, 16 bytes long.
 Data: <xr#&#237;,           > 78 72 23 ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022CED236EE0, 16 bytes long.
 Data: <Pr#&#237;,           > 50 72 23 ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022CED235570, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000022CED236300, 16 bytes long.
 Data: <  #&#237;,           > 18 13 23 ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022CED2304E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000022CED236120, 16 bytes long.
 Data: <&#240; #&#237;,           > F0 12 23 ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022CED236210, 16 bytes long.
 Data: <&#200; #&#237;,           > C8 12 23 ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022CED2368F0, 16 bytes long.
 Data: <&#160; #&#237;,           > A0 12 23 ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022CED236710, 16 bytes long.
 Data: <x #&#237;,           > 78 12 23 ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022CED236DA0, 16 bytes long.
 Data: <P #&#237;,           > 50 12 23 ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022CED236260, 16 bytes long.
 Data: <( #&#237;,           > 28 12 23 ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022CED22FDC0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{277} normal block at 0x0000022CED236F30, 16 bytes long.
 Data: <  #&#237;,           > 00 12 23 ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022CED231200, 320 bytes long.
 Data: <0o#&#237;,   &#192;&#253;"&#237;,   > 30 6F 23 ED 2C 02 00 00 C0 FD 22 ED 2C 02 00 00 
{275} normal block at 0x0000022CED236490, 16 bytes long.
 Data: <0r#&#237;,           > 30 72 23 ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022CED236A30, 16 bytes long.
 Data: < r#&#237;,           > 08 72 23 ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022CED230480, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000022CED2363F0, 16 bytes long.
 Data: <&#224;q#&#237;,           > E0 71 23 ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022CED22FC40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000022CED236B70, 16 bytes long.
 Data: <(q#&#237;,           > 28 71 23 ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022CED236D50, 16 bytes long.
 Data: < q#&#237;,           > 00 71 23 ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022CED236B20, 16 bytes long.
 Data: <&#216;p#&#237;,           > D8 70 23 ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022CED236170, 16 bytes long.
 Data: <&#176;p#&#237;,           > B0 70 23 ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022CED236DF0, 16 bytes long.
 Data: < p#&#237;,           > 88 70 23 ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022CED2361C0, 16 bytes long.
 Data: <`p#&#237;,           > 60 70 23 ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022CED236C10, 16 bytes long.
 Data: <&#176;S#&#237;,           > B0 53 23 ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022CED2353B0, 40 bytes long.
 Data: < l#&#237;,    Q &#239;,   > 10 6C 23 ED 2C 02 00 00 00 51 0B EF 2C 02 00 00 
{261} normal block at 0x0000022CED236D00, 16 bytes long.
 Data: <@p#&#237;,           > 40 70 23 ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022CED2367B0, 16 bytes long.
 Data: < p#&#237;,           > 18 70 23 ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022CED22FAC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000022CED236E40, 16 bytes long.
 Data: <&#240;o#&#237;,           > F0 6F 23 ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022CED236FF0, 992 bytes long.
 Data: <@n#&#237;,   &#192;&#250;"&#237;,   > 40 6E 23 ED 2C 02 00 00 C0 FA 22 ED 2C 02 00 00 
{93} normal block at 0x0000022CED230420, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000022CED22E3B0, 16 bytes long.
 Data: < T#&#237;,           > 20 54 23 ED 2C 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000022CED235420, 40 bytes long.
 Data: <&#176;&#227;"&#237;,     #&#237;,   > B0 E3 22 ED 2C 02 00 00 20 04 23 ED 2C 02 00 00 
{70} normal block at 0x0000022CED22E360, 16 bytes long.
 Data: < &#234;F'&#247;           > 80 EA 46 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000022CED22DC80, 16 bytes long.
 Data: <@&#233;F'&#247;           > 40 E9 46 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022CED22DFA0, 16 bytes long.
 Data: <&#248;WC'&#247;           > F8 57 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022CED22DDC0, 16 bytes long.
 Data: <&#216;WC'&#247;           > D8 57 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022CED22DA50, 16 bytes long.
 Data: <P C'&#247;           > 50 04 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022CED22DA00, 16 bytes long.
 Data: <0 C'&#247;           > 30 04 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022CED22DAF0, 16 bytes long.
 Data: <&#224; C'&#247;           > E0 02 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022CED22DD20, 16 bytes long.
 Data: <  C'&#247;           > 10 04 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022CED22E400, 16 bytes long.
 Data: <p C'&#247;           > 70 04 43 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022CED22DEB0, 16 bytes long.
 Data: < &#192;A'&#247;           > 18 C0 41 27 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra