Task 38643394

Name shp2_A20_A18_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND1111_2
Workunit 31589714
Created 7 May 2026, 13:19:23 UTC
Sent 7 May 2026, 13:19:27 UTC
Report deadline 12 May 2026, 13:19:27 UTC
Received 7 May 2026, 14:40:33 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 610949
Run time 1 hours 19 min 18 sec
CPU time 1 hours 11 min 3 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 20,322.89 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 816.82 MB
Peak swap size 10.14 GB
Peak disk usage 2.82 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>
22:20:41 (41500): wrapper (7.9.26016): starting
22:20:41 (41500): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A18_0.pdb
QB_A20_A18_0.xml
QB_A20_A18.inpcrd
QB_A20_A18_input.yaml
QB_A20_A18.pdb
QB_A20_A18.prmtop
QB_A20_A18_sys.xml
run.bat
run.sh
22:20:42 (41500): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:20:42 (41500): 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\12\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\12\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\12\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\12\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\12\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\12\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\12\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
23:39:03 (41500): C:/Windows/system32/cmd.exe exited; CPU time 4263.937500
23:39:03 (41500): app exit status: 0x16
23:39:03 (41500): 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: 100340035 bytes.
Dumping objects ->
{3835375} normal block at 0x000002596A090DD0, 48 bytes long.
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{3835364} normal block at 0x000002596A0909E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835353} normal block at 0x000002596A090200, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835342} normal block at 0x000002596A090430, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835331} normal block at 0x000002596A0904A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835300} normal block at 0x000002596DB63F00, 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) : {3835287} normal block at 0x000002596A08D3A0, 8 bytes long.
 Data: <  &#175;kY   > 00 00 AF 6B 59 02 00 00 
{3834073} normal block at 0x000002596A08D6C0, 8 bytes long.
 Data: <P 	jY   > 50 16 09 6A 59 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000002596A07E380, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002596A076D30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000002596A08D210, 16 bytes long.
 Data: <X&#205; jY           > 58 CD 08 6A 59 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002596A08D490, 16 bytes long.
 Data: <0&#205; jY           > 30 CD 08 6A 59 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002596A0851D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000002596A08D710, 16 bytes long.
 Data: < &#205; jY           > 08 CD 08 6A 59 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002596A08CEA0, 16 bytes long.
 Data: < &#204; jY           > E0 CC 08 6A 59 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002596A08D9E0, 16 bytes long.
 Data: <&#184;&#204; jY           > B8 CC 08 6A 59 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002596A08DDF0, 16 bytes long.
 Data: < &#204; jY           > 90 CC 08 6A 59 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002596A0875F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000002596A0894F0, 16 bytes long.
 Data: <X&#197; jY           > 58 C5 08 6A 59 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002596A085DD0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000002596A088DC0, 16 bytes long.
 Data: <0&#197; jY           > 30 C5 08 6A 59 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002596A089270, 16 bytes long.
 Data: < &#197; jY           > 08 C5 08 6A 59 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002596A088EB0, 16 bytes long.
 Data: < &#196; jY           > E0 C4 08 6A 59 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002596A0895E0, 16 bytes long.
 Data: <&#184;&#196; jY           > B8 C4 08 6A 59 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002596A089090, 16 bytes long.
 Data: < &#196; jY           > 90 C4 08 6A 59 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002596A088CD0, 16 bytes long.
 Data: <h&#196; jY           > 68 C4 08 6A 59 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002596A085170, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000002596A089770, 16 bytes long.
 Data: <@&#196; jY           > 40 C4 08 6A 59 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002596A08C440, 320 bytes long.
 Data: <p  jY   pQ jY   > 70 97 08 6A 59 02 00 00 70 51 08 6A 59 02 00 00 
{280} normal block at 0x000002596A088C30, 16 bytes long.
 Data: <p&#204; jY           > 70 CC 08 6A 59 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002596A089040, 16 bytes long.
 Data: <H&#204; jY           > 48 CC 08 6A 59 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002596A085530, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000002596A088E60, 16 bytes long.
 Data: < &#204; jY           > 20 CC 08 6A 59 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002596A085D10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000002596A088FA0, 16 bytes long.
 Data: <h&#203; jY           > 68 CB 08 6A 59 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002596A089450, 16 bytes long.
 Data: <@&#203; jY           > 40 CB 08 6A 59 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002596A089400, 16 bytes long.
 Data: < &#203; jY           > 18 CB 08 6A 59 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002596A088BE0, 16 bytes long.
 Data: < &#202; jY           > F0 CA 08 6A 59 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002596A088B40, 16 bytes long.
 Data: <&#200;&#202; jY           > C8 CA 08 6A 59 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002596A088F50, 16 bytes long.
 Data: < &#202; jY           > A0 CA 08 6A 59 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002596A089900, 16 bytes long.
 Data: <&#208;v jY           > D0 76 08 6A 59 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002596A0876D0, 40 bytes long.
 Data: <   jY    ?&#182;mY   > 00 99 08 6A 59 02 00 00 00 3F B6 6D 59 02 00 00 
{266} normal block at 0x000002596A089950, 16 bytes long.
 Data: < &#202; jY           > 80 CA 08 6A 59 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002596A089680, 16 bytes long.
 Data: <X&#202; jY           > 58 CA 08 6A 59 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002596A085E30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000002596A0898B0, 16 bytes long.
 Data: <0&#202; jY           > 30 CA 08 6A 59 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002596A08CA30, 992 bytes long.
 Data: <&#176;  jY   0^ jY   > B0 98 08 6A 59 02 00 00 30 5E 08 6A 59 02 00 00 
{98} normal block at 0x000002596A0854D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000002596A089310, 16 bytes long.
 Data: <`v jY           > 60 76 08 6A 59 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000002596A087660, 40 bytes long.
 Data: <   jY   &#208;T jY   > 10 93 08 6A 59 02 00 00 D0 54 08 6A 59 02 00 00 
{73} normal block at 0x000002596A089590, 16 bytes long.
 Data: <   4            > 80 EA F6 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002596A0891D0, 16 bytes long.
 Data: <@  4            > 40 E9 F6 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002596A089630, 16 bytes long.
 Data: < W 4            > F8 57 F3 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002596A0899A0, 16 bytes long.
 Data: <&#216;W 4            > D8 57 F3 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002596A088D70, 16 bytes long.
 Data: <P  4            > 50 04 F3 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002596A0894A0, 16 bytes long.
 Data: <0  4            > 30 04 F3 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002596A0892C0, 16 bytes long.
 Data: <   4            > E0 02 F3 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002596A088A50, 16 bytes long.
 Data: <   4            > 10 04 F3 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002596A07AC30, 16 bytes long.
 Data: <p  4            > 70 04 F3 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002596A07ABE0, 16 bytes long.
 Data: < &#192; 4            > 18 C0 F1 34 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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