Task 38643086

Name	shp2_A07_A24_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7742_1
Workunit	31589619
Created	7 May 2026, 10:43:44 UTC
Sent	7 May 2026, 10:43:46 UTC
Report deadline	12 May 2026, 10:43:46 UTC
Received	7 May 2026, 19:51:11 UTC
Server state	Over
Outcome	Computation error
Client state	Compute error
Exit status	195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID	635638
Run time	3 min 39 sec
CPU time	2 min 24 sec
Validate state	Invalid
Credit	0.00
Device peak FLOPS	52,383.69 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	771.71 MB
Peak swap size	10.36 GB
Peak disk usage	1.44 GB
Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
���ϵͳ�޷����� (null)��
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
20:46:48 (43384): wrapper (7.9.26016): starting
20:46:48 (43384): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A24_0.pdb
QB_A07_A24_0.xml
QB_A07_A24.inpcrd
QB_A07_A24_input.yaml
QB_A07_A24.pdb
QB_A07_A24.prmtop
QB_A07_A24_sys.xml
run.bat
run.sh
20:46:50 (43384): Library/usr/bin/tar.exe exited; CPU time 0.015625
20:46:50 (43384): 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\21\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\21\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\21\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\21\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\21\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\21\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\21\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\21\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\21\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\21\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\21\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
20:49:36 (43384): C:/Windows/system32/cmd.exe exited; CPU time 144.875000
20:49:36 (43384): app exit status: 0x16
20:49:36 (43384): 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: 3236695 bytes.
Dumping objects ->
{3835723} normal block at 0x0000020AEFFEB480, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835712} normal block at 0x0000020AEFFEB090, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835701} normal block at 0x0000020AEFFEB8E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835690} normal block at 0x0000020AEFFEBBF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835679} normal block at 0x0000020AEFFEB170, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835648} normal block at 0x0000020AF208D9D0, 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) : {3835635} normal block at 0x0000020AEFFBDEE0, 8 bytes long.
 Data: <        > 00 00 F4 EF 0A 02 00 00 
{3834081} normal block at 0x0000020AEFFBD7B0, 8 bytes long.
 Data: <        > 10 D9 FA EF 0A 02 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000020AEFFB0D60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000020AEFFB2120, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x0000020AEFFC5E10, 16 bytes long.
 Data: <xi              > 78 69 FC EF 0A 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000020AEFFC58C0, 16 bytes long.
 Data: <Pi              > 50 69 FC EF 0A 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000020AEFFC0110, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x0000020AEFFC5EB0, 16 bytes long.
 Data: <(i              > 28 69 FC EF 0A 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000020AEFFC5820, 16 bytes long.
 Data: < i              > 00 69 FC EF 0A 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020AEFFC5DC0, 16 bytes long.
 Data: < h              > D8 68 FC EF 0A 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020AEFFC64F0, 16 bytes long.
 Data: < h              > B0 68 FC EF 0A 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000020AEFFC3EA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x0000020AEFFC6450, 16 bytes long.
 Data: <                > A8 B6 FA EF 0A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020AEFFC0530, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x0000020AEFFC5780, 16 bytes long.
 Data: <                > 80 B6 FA EF 0A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020AEFFC5690, 16 bytes long.
 Data: <X               > 58 B6 FA EF 0A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020AEFFC5AF0, 16 bytes long.
 Data: <0               > 30 B6 FA EF 0A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020AEFFC5D70, 16 bytes long.
 Data: <                > 08 B6 FA EF 0A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020AEFFC6270, 16 bytes long.
 Data: <                > E0 B5 FA EF 0A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020AEFFC6400, 16 bytes long.
 Data: <                > B8 B5 FA EF 0A 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020AEFFBF750, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x0000020AEFFC5CD0, 16 bytes long.
 Data: <                > 90 B5 FA EF 0A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020AEFFAB590, 320 bytes long.
 Data: < \      P       > D0 5C FC EF 0A 02 00 00 50 F7 FB EF 0A 02 00 00 
{282} normal block at 0x0000020AEFFC5C30, 16 bytes long.
 Data: < h              > 90 68 FC EF 0A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020AEFFC5A00, 16 bytes long.
 Data: <hh              > 68 68 FC EF 0A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020AEFFBFCF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x0000020AEFFC60E0, 16 bytes long.
 Data: <@h              > 40 68 FC EF 0A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020AEFFC0170, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x0000020AEFFC5870, 16 bytes long.
 Data: < g              > 88 67 FC EF 0A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020AEFFC5960, 16 bytes long.
 Data: <`g              > 60 67 FC EF 0A 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000020AEFFC5AA0, 16 bytes long.
 Data: <8g              > 38 67 FC EF 0A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020AEFFC6540, 16 bytes long.
 Data: < g              > 10 67 FC EF 0A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020AEFFC5C80, 16 bytes long.
 Data: < f              > E8 66 FC EF 0A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020AEFFC5730, 16 bytes long.
 Data: < f              > C0 66 FC EF 0A 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020AEFFC65E0, 16 bytes long.
 Data: <P=              > 50 3D FC EF 0A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020AEFFC3D50, 40 bytes long.
 Data: < e              > E0 65 FC EF 0A 02 00 00 D0 D9 08 F2 0A 02 00 00 
{268} normal block at 0x0000020AEFFC63B0, 16 bytes long.
 Data: < f              > A0 66 FC EF 0A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020AEFFC57D0, 16 bytes long.
 Data: <xf              > 78 66 FC EF 0A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020AEFFC0410, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x0000020AEFFC5D20, 16 bytes long.
 Data: <Pf              > 50 66 FC EF 0A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020AEFFC6650, 992 bytes long.
 Data: < ]              > 20 5D FC EF 0A 02 00 00 10 04 FC EF 0A 02 00 00 
{100} normal block at 0x0000020AEFFBFB10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x0000020AEFFBDB20, 16 bytes long.
 Data: < ?              > F0 3F FC EF 0A 02 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x0000020AEFFC3FF0, 40 bytes long.
 Data: <                > 20 DB FB EF 0A 02 00 00 10 FB FB EF 0A 02 00 00 
{75} normal block at 0x0000020AEFFBDE40, 16 bytes long.
 Data: <  ep            > 80 EA 65 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000020AEFFBDDF0, 16 bytes long.
 Data: <@ ep            > 40 E9 65 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000020AEFFBD3F0, 16 bytes long.
 Data: < Wbp            > F8 57 62 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000020AEFFBD3A0, 16 bytes long.
 Data: < Wbp            > D8 57 62 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020AEFFBE020, 16 bytes long.
 Data: <P bp            > 50 04 62 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020AEFFBE2F0, 16 bytes long.
 Data: <0 bp            > 30 04 62 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020AEFFBD710, 16 bytes long.
 Data: <  bp            > E0 02 62 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020AEFFBD990, 16 bytes long.
 Data: <  bp            > 10 04 62 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020AEFFBDDA0, 16 bytes long.
 Data: <p bp            > 70 04 62 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020AEFFBE0C0, 16 bytes long.
 Data: <  `p            > 18 C0 60 70 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>