Task 38644131

Name shp2_A01_A13_r0_5-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7348_3
Workunit 31589598
Created 8 May 2026, 5:22:19 UTC
Sent 8 May 2026, 5:22:24 UTC
Report deadline 13 May 2026, 5:22:24 UTC
Received 8 May 2026, 6:04:25 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 628466
Run time 16 min 52 sec
CPU time 12 min 24 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 741.84 MB
Peak swap size 7.13 GB
Peak disk usage 2.81 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>
22:48:02 (4788): wrapper (7.9.26016): starting
22:48:02 (4788): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A13_0.pdb
QB_A01_A13_0.xml
QB_A01_A13.inpcrd
QB_A01_A13_input.yaml
QB_A01_A13.pdb
QB_A01_A13.prmtop
QB_A01_A13_sys.xml
run.bat
run.sh
22:48:08 (4788): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:48:08 (4788): 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
23:03:56 (4788): C:/Windows/system32/cmd.exe exited; CPU time 744.296875
23:03:56 (4788): app exit status: 0x16
23:03:56 (4788): 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: 11329195 bytes.
Dumping objects ->
{3835635} normal block at 0x000001D931FFD7A0, 48 bytes long.
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{3835624} normal block at 0x000001D930414DD0, 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 0x000001D930414D60, 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 0x000001D930414CF0, 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 0x000001D930414B30, 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 0x000001D93204AE00, 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 0x000001D93205EEC0, 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 0x000001D93040A240, 8 bytes long.
 Data: <  =0&#217;   > 00 00 3D 30 D9 01 00 00 
{3834720} normal block at 0x000001D93205E940, 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 0x000001D93040AC90, 8 bytes long.
 Data: <&#160;?A0&#217;   > A0 3F 41 30 D9 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001D930410D20, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D930405EF0, 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 0x000001D930415DF0, 16 bytes long.
 Data: <8fA0&#217;           > 38 66 41 30 D9 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D930415530, 16 bytes long.
 Data: < fA0&#217;           > 10 66 41 30 D9 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D930410350, 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 0x000001D930415DA0, 16 bytes long.
 Data: <&#232;eA0&#217;           > E8 65 41 30 D9 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D930415A80, 16 bytes long.
 Data: <&#192;eA0&#217;           > C0 65 41 30 D9 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D930415A30, 16 bytes long.
 Data: < eA0&#217;           > 98 65 41 30 D9 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D930415350, 16 bytes long.
 Data: <peA0&#217;           > 70 65 41 30 D9 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D930414740, 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 0x000001D9304161B0, 16 bytes long.
 Data: < &#238;?0&#217;           > 18 EE 3F 30 D9 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D93040FB70, 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 0x000001D930416250, 16 bytes long.
 Data: <&#240;&#237;?0&#217;           > F0 ED 3F 30 D9 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D9304158F0, 16 bytes long.
 Data: <&#200;&#237;?0&#217;           > C8 ED 3F 30 D9 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D930415C60, 16 bytes long.
 Data: <&#160;&#237;?0&#217;           > A0 ED 3F 30 D9 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D930415850, 16 bytes long.
 Data: <x&#237;?0&#217;           > 78 ED 3F 30 D9 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D9304154E0, 16 bytes long.
 Data: <P&#237;?0&#217;           > 50 ED 3F 30 D9 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D930415490, 16 bytes long.
 Data: <(&#237;?0&#217;           > 28 ED 3F 30 D9 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D93040FA50, 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 0x000001D9304153F0, 16 bytes long.
 Data: < &#237;?0&#217;           > 00 ED 3F 30 D9 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D9303FED00, 320 bytes long.
 Data: <&#240;SA0&#217;   P&#250;@0&#217;   > F0 53 41 30 D9 01 00 00 50 FA 40 30 D9 01 00 00 
{275} normal block at 0x000001D930416110, 16 bytes long.
 Data: <PeA0&#217;           > 50 65 41 30 D9 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D930416200, 16 bytes long.
 Data: <(eA0&#217;           > 28 65 41 30 D9 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D93040FDB0, 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 0x000001D930416070, 16 bytes long.
 Data: < eA0&#217;           > 00 65 41 30 D9 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D93040F9F0, 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 0x000001D930415F80, 16 bytes long.
 Data: <HdA0&#217;           > 48 64 41 30 D9 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D930415440, 16 bytes long.
 Data: < dA0&#217;           > 20 64 41 30 D9 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D9304160C0, 16 bytes long.
 Data: <&#248;cA0&#217;           > F8 63 41 30 D9 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D930415F30, 16 bytes long.
 Data: <&#208;cA0&#217;           > D0 63 41 30 D9 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D930415BC0, 16 bytes long.
 Data: <&#168;cA0&#217;           > A8 63 41 30 D9 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D930416020, 16 bytes long.
 Data: < cA0&#217;           > 80 63 41 30 D9 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D9304159E0, 16 bytes long.
 Data: < IA0&#217;           > 00 49 41 30 D9 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D930414900, 40 bytes long.
 Data: <&#224;YA0&#217;    &#174; 2&#217;   > E0 59 41 30 D9 01 00 00 00 AE 04 32 D9 01 00 00 
{261} normal block at 0x000001D9304153A0, 16 bytes long.
 Data: <`cA0&#217;           > 60 63 41 30 D9 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D9304162A0, 16 bytes long.
 Data: <8cA0&#217;           > 38 63 41 30 D9 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D930410050, 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 0x000001D930416160, 16 bytes long.
 Data: < cA0&#217;           > 10 63 41 30 D9 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D930416310, 992 bytes long.
 Data: <`aA0&#217;   P A0&#217;   > 60 61 41 30 D9 01 00 00 50 00 41 30 D9 01 00 00 
{93} normal block at 0x000001D93040FCF0, 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 0x000001D93040A1F0, 16 bytes long.
 Data: < &#236;?0&#217;           > 90 EC 3F 30 D9 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001D9303FEC90, 40 bytes long.
 Data: <&#240;&#161;@0&#217;   &#240;&#252;@0&#217;   > F0 A1 40 30 D9 01 00 00 F0 FC 40 30 D9 01 00 00 
{70} normal block at 0x000001D93040B140, 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 0x000001D93040AF10, 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 0x000001D93040A600, 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 0x000001D93040A560, 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 0x000001D93040AEC0, 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 0x000001D93040AE70, 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 0x000001D93040AD80, 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 0x000001D93040B0F0, 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 0x000001D93040AE20, 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 0x000001D93040B0A0, 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>
]]>


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