Task 38644366

Name shp2_A01_A05_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3316_7
Workunit 31589589
Created 8 May 2026, 14:10:55 UTC
Sent 8 May 2026, 14:10:59 UTC
Report deadline 13 May 2026, 14:10:59 UTC
Received 8 May 2026, 22:16:24 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 628466
Run time 1 hours 44 min 54 sec
CPU time 1 hours 20 min 13 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 49,327.96 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 827.77 MB
Peak swap size 7.13 GB
Peak disk usage 2.82 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
13:30:45 (3140): wrapper (7.9.26016): starting
13:30:45 (3140): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A05_0.pdb
QB_A01_A05_0.xml
QB_A01_A05.inpcrd
QB_A01_A05_input.yaml
QB_A01_A05.pdb
QB_A01_A05.prmtop
QB_A01_A05_sys.xml
run.bat
run.sh
13:30:51 (3140): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:30:51 (3140): 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
15:14:36 (3140): C:/Windows/system32/cmd.exe exited; CPU time 4813.015625
15:14:36 (3140): app exit status: 0x16
15:14:36 (3140): 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: 74879167 bytes.
Dumping objects ->
{3835635} normal block at 0x00000237D03FCBA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835624} normal block at 0x00000237CE804840, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835613} normal block at 0x00000237CE8048B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835602} normal block at 0x00000237CE8047D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835591} normal block at 0x00000237CE804760, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835560} normal block at 0x00000237D04459F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835549} normal block at 0x00000237D045E870, 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) : {3835546} normal block at 0x00000237CE7FAC10, 8 bytes long.
 Data: <  w&#206;7   > 00 00 77 CE 37 02 00 00 
{3834720} normal block at 0x00000237D045E450, 102 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 0x00000237CE7FA8A0, 8 bytes long.
 Data: <&#160;#M&#208;7   > A0 23 4D D0 37 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000237CE801240, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000237CE7F5CD0, 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 0x00000237CE806010, 16 bytes long.
 Data: < h &#206;7           > 08 68 80 CE 37 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000237CE805840, 16 bytes long.
 Data: <&#224;g &#206;7           > E0 67 80 CE 37 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000237CE800430, 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 0x00000237CE805FC0, 16 bytes long.
 Data: <&#184;g &#206;7           > B8 67 80 CE 37 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000237CE805C00, 16 bytes long.
 Data: < g &#206;7           > 90 67 80 CE 37 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000237CE8062E0, 16 bytes long.
 Data: <hg &#206;7           > 68 67 80 CE 37 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000237CE805570, 16 bytes long.
 Data: <@g &#206;7           > 40 67 80 CE 37 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000237CE804A70, 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 0x00000237CE805BB0, 16 bytes long.
 Data: <&#200;  &#206;7           > C8 90 7F CE 37 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000237CE7FF9B0, 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 0x00000237CE8061F0, 16 bytes long.
 Data: <&#160;  &#206;7           > A0 90 7F CE 37 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000237CE805A70, 16 bytes long.
 Data: <x  &#206;7           > 78 90 7F CE 37 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000237CE8057F0, 16 bytes long.
 Data: <P  &#206;7           > 50 90 7F CE 37 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000237CE805930, 16 bytes long.
 Data: <(  &#206;7           > 28 90 7F CE 37 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000237CE8060B0, 16 bytes long.
 Data: <   &#206;7           > 00 90 7F CE 37 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000237CE805F20, 16 bytes long.
 Data: <&#216;  &#206;7           > D8 8F 7F CE 37 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000237CE7FFBF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000237CE805520, 16 bytes long.
 Data: <&#176;  &#206;7           > B0 8F 7F CE 37 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000237CE7F8FB0, 320 bytes long.
 Data: < U &#206;7   &#240;&#251; &#206;7   > 20 55 80 CE 37 02 00 00 F0 FB 7F CE 37 02 00 00 
{275} normal block at 0x00000237CE806380, 16 bytes long.
 Data: < g &#206;7           > 20 67 80 CE 37 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000237CE805CA0, 16 bytes long.
 Data: <&#248;f &#206;7           > F8 66 80 CE 37 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000237CE7FFB30, 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 0x00000237CE806290, 16 bytes long.
 Data: <&#208;f &#206;7           > D0 66 80 CE 37 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000237CE7FFAD0, 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 0x00000237CE805F70, 16 bytes long.
 Data: < f &#206;7           > 18 66 80 CE 37 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000237CE806470, 16 bytes long.
 Data: <&#240;e &#206;7           > F0 65 80 CE 37 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000237CE8055C0, 16 bytes long.
 Data: <&#200;e &#206;7           > C8 65 80 CE 37 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000237CE806420, 16 bytes long.
 Data: <&#160;e &#206;7           > A0 65 80 CE 37 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000237CE8059D0, 16 bytes long.
 Data: <xe &#206;7           > 78 65 80 CE 37 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000237CE806060, 16 bytes long.
 Data: <Pe &#206;7           > 50 65 80 CE 37 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000237CE806150, 16 bytes long.
 Data: < I &#206;7           > 90 49 80 CE 37 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000237CE804990, 40 bytes long.
 Data: <Pa &#206;7   &#240;YD&#208;7   > 50 61 80 CE 37 02 00 00 F0 59 44 D0 37 02 00 00 
{261} normal block at 0x00000237CE805B10, 16 bytes long.
 Data: <0e &#206;7           > 30 65 80 CE 37 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000237CE806240, 16 bytes long.
 Data: < e &#206;7           > 08 65 80 CE 37 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000237CE8002B0, 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 0x00000237CE805A20, 16 bytes long.
 Data: <&#224;d &#206;7           > E0 64 80 CE 37 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000237CE8064E0, 992 bytes long.
 Data: < Z &#206;7   &#176;  &#206;7   > 20 5A 80 CE 37 02 00 00 B0 02 80 CE 37 02 00 00 
{93} normal block at 0x00000237CE800190, 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 0x00000237CE7FA850, 16 bytes long.
 Data: < &#210;~&#206;7           > 80 D2 7E CE 37 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000237CE7ED280, 40 bytes long.
 Data: <P&#168; &#206;7      &#206;7   > 50 A8 7F CE 37 02 00 00 90 01 80 CE 37 02 00 00 
{70} normal block at 0x00000237CE7FA5D0, 16 bytes long.
 Data: < &#234;&#249;t&#246;           > 80 EA F9 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000237CE7FA580, 16 bytes long.
 Data: <@&#233;&#249;t&#246;           > 40 E9 F9 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000237CE7FA760, 16 bytes long.
 Data: <&#248;W&#246;t&#246;           > F8 57 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000237CE7FB0C0, 16 bytes long.
 Data: <&#216;W&#246;t&#246;           > D8 57 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000237CE7FA800, 16 bytes long.
 Data: <P &#246;t&#246;           > 50 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000237CE7FADA0, 16 bytes long.
 Data: <0 &#246;t&#246;           > 30 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000237CE7FA710, 16 bytes long.
 Data: <&#224; &#246;t&#246;           > E0 02 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000237CE7FABC0, 16 bytes long.
 Data: <  &#246;t&#246;           > 10 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000237CE7FAA80, 16 bytes long.
 Data: <p &#246;t&#246;           > 70 04 F6 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000237CE7FAE40, 16 bytes long.
 Data: < &#192;&#244;t&#246;           > 18 C0 F4 74 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra