Task 38642996

Name shp2_A07_A06_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7072_0
Workunit 31589617
Created 7 May 2026, 10:35:03 UTC
Sent 7 May 2026, 10:35:19 UTC
Report deadline 12 May 2026, 10:35:19 UTC
Received 7 May 2026, 13:52:37 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 631132
Run time 2 min 59 sec
CPU time 1 min 29 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 22,074.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 756.07 MB
Peak swap size 7.00 GB
Peak disk usage 1.52 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
���̃I�y���[�e�B���O �V�X�e���ł� (null) �͎��s����܂���B
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
22:49:25 (35192): wrapper (7.9.26016): starting
22:49:25 (35192): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A06_0.pdb
QB_A07_A06_0.xml
QB_A07_A06.inpcrd
QB_A07_A06_input.yaml
QB_A07_A06.pdb
QB_A07_A06.prmtop
QB_A07_A06_sys.xml
run.bat
run.sh
22:49:26 (35192): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:49:26 (35192): 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\16\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\16\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\16\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\16\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\16\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\16\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
22:51:12 (35192): C:/Windows/system32/cmd.exe exited; CPU time 89.734375
22:51:12 (35192): app exit status: 0x16
22:51:12 (35192): called boinc_finish(195)
0 bytes in 0 Free Blocks.
616 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: 1884595 bytes.
Dumping objects ->
{3835556} normal block at 0x000001F8E4CAA330, 48 bytes long.
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{3835545} normal block at 0x000001F8E4CA9760, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835534} normal block at 0x000001F8E4CA96F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835523} normal block at 0x000001F8E4CA9840, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835512} normal block at 0x000001F8E2DE4AF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835481} normal block at 0x000001F8E4C93B00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835470} normal block at 0x000001F8E4CF3430, 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) : {3835467} normal block at 0x000001F8E2DDD340, 8 bytes long.
 Data: <        > 00 00 0D E3 F8 01 00 00 
{3834765} normal block at 0x000001F8E4CF3520, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834090} normal block at 0x000001F8E2DDD570, 8 bytes long.
 Data: <&#192;&#214;&#220;     > C0 D6 DC E2 F8 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001F8E2DD09E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F8E2DD2480, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x000001F8E2DE58A0, 16 bytes long.
 Data: <&#216;f&#222;             > D8 66 DE E2 F8 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F8E2DE57B0, 16 bytes long.
 Data: <&#176;f&#222;             > B0 66 DE E2 F8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F8E2DE13E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x000001F8E2DE5F80, 16 bytes long.
 Data: < f&#222;             > 88 66 DE E2 F8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F8E2DE5760, 16 bytes long.
 Data: <`f&#222;             > 60 66 DE E2 F8 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F8E2DE5A80, 16 bytes long.
 Data: <8f&#222;             > 38 66 DE E2 F8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F8E2DE5710, 16 bytes long.
 Data: < f&#222;             > 10 66 DE E2 F8 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F8E2DE4BD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x000001F8E2DE5F30, 16 bytes long.
 Data: <X&#180;&#220;             > 58 B4 DC E2 F8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F8E2DE0F60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x000001F8E2DE5DA0, 16 bytes long.
 Data: <0&#180;&#220;             > 30 B4 DC E2 F8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F8E2DE59E0, 16 bytes long.
 Data: < &#180;&#220;             > 08 B4 DC E2 F8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F8E2DE56C0, 16 bytes long.
 Data: < &#179;&#220;             > E0 B3 DC E2 F8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F8E2DE6200, 16 bytes long.
 Data: <&#184;&#179;&#220;             > B8 B3 DC E2 F8 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F8E2DE5580, 16 bytes long.
 Data: < &#179;&#220;             > 90 B3 DC E2 F8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F8E2DE61B0, 16 bytes long.
 Data: <h&#179;&#220;             > 68 B3 DC E2 F8 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F8E2DE0BA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x000001F8E2DE5B20, 16 bytes long.
 Data: <@&#179;&#220;             > 40 B3 DC E2 F8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F8E2DCB340, 320 bytes long.
 Data: < [&#222;       &#222;     > 20 5B DE E2 F8 01 00 00 A0 0B DE E2 F8 01 00 00 
{276} normal block at 0x000001F8E2DE5850, 16 bytes long.
 Data: < e&#222;             > F0 65 DE E2 F8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F8E2DE6160, 16 bytes long.
 Data: <&#200;e&#222;             > C8 65 DE E2 F8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F8E2DE10E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x000001F8E2DE5800, 16 bytes long.
 Data: < e&#222;             > A0 65 DE E2 F8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F8E2DE0C60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x000001F8E2DE5670, 16 bytes long.
 Data: < d&#222;             > E8 64 DE E2 F8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F8E2DE5D50, 16 bytes long.
 Data: <&#192;d&#222;             > C0 64 DE E2 F8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F8E2DE5620, 16 bytes long.
 Data: < d&#222;             > 98 64 DE E2 F8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F8E2DE6070, 16 bytes long.
 Data: <pd&#222;             > 70 64 DE E2 F8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F8E2DE54E0, 16 bytes long.
 Data: <Hd&#222;             > 48 64 DE E2 F8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F8E2DE6110, 16 bytes long.
 Data: < d&#222;             > 20 64 DE E2 F8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F8E2DE5AD0, 16 bytes long.
 Data: < J&#222;             > 10 4A DE E2 F8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F8E2DE4A10, 40 bytes long.
 Data: <&#208;Z&#222;      ;&#201;     > D0 5A DE E2 F8 01 00 00 00 3B C9 E4 F8 01 00 00 
{262} normal block at 0x000001F8E2DE6020, 16 bytes long.
 Data: < d&#222;             > 00 64 DE E2 F8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F8E2DE5C60, 16 bytes long.
 Data: <&#216;c&#222;             > D8 63 DE E2 F8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F8E2DE0E40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x000001F8E2DE55D0, 16 bytes long.
 Data: <&#176;c&#222;             > B0 63 DE E2 F8 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F8E2DE63B0, 992 bytes long.
 Data: <&#208;U&#222;     @ &#222;     > D0 55 DE E2 F8 01 00 00 40 0E DE E2 F8 01 00 00 
{94} normal block at 0x000001F8E2DE1560, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001F8E2DDDF20, 16 bytes long.
 Data: < G&#222;             > E0 47 DE E2 F8 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001F8E2DE47E0, 40 bytes long.
 Data: < &#223;&#221;     ` &#222;     > 20 DF DD E2 F8 01 00 00 60 15 DE E2 F8 01 00 00 
{69} normal block at 0x000001F8E2DDD250, 16 bytes long.
 Data: <  &#191;F            > 80 EA BF 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F8E2DDDD90, 16 bytes long.
 Data: <@ &#191;F            > 40 E9 BF 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F8E2DDDE30, 16 bytes long.
 Data: < W&#188;F            > F8 57 BC 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F8E2DDDCF0, 16 bytes long.
 Data: <&#216;W&#188;F            > D8 57 BC 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F8E2DDD110, 16 bytes long.
 Data: <P &#188;F            > 50 04 BC 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F8E2DDDC50, 16 bytes long.
 Data: <0 &#188;F            > 30 04 BC 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F8E2DDD4D0, 16 bytes long.
 Data: <  &#188;F            > E0 02 BC 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F8E2DDD480, 16 bytes long.
 Data: <  &#188;F            > 10 04 BC 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F8E2DDDDE0, 16 bytes long.
 Data: <p &#188;F            > 70 04 BC 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F8E2DDD700, 16 bytes long.
 Data: < &#192;&#186;F            > 18 C0 BA 46 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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