Task 38629328

Name cdk8_A22_A26_r0_2-QUICO_ATM_GAFF2_NAGL_cdk8-1-6-RND9346_0
Workunit 31578819
Created 25 Apr 2026, 3:05:35 UTC
Sent 25 Apr 2026, 3:05:42 UTC
Report deadline 30 Apr 2026, 3:05:42 UTC
Received 25 Apr 2026, 6:52:00 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 646979
Run time 2 hours 9 min
CPU time 2 hours 0 min 59 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 83,077.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 958.04 MB
Peak swap size 10.40 GB
Peak disk usage 3.22 GB

Stderr output

<core_client_version>8.2.9</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>
13:41:41 (3036): wrapper (7.9.26016): starting
13:41:41 (3036): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A26_0.pdb
QB_A22_A26_0.xml
QB_A22_A26.inpcrd
QB_A22_A26_input.yaml
QB_A22_A26.pdb
QB_A22_A26.prmtop
QB_A22_A26_sys.xml
run.bat
run.sh
13:41:42 (3036): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:41:42 (3036): 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
15:49:56 (3036): C:/Windows/system32/cmd.exe exited; CPU time 7259.031250
15:49:56 (3036): app exit status: 0x16
15:49:56 (3036): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 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: 124016657 bytes.
Dumping objects ->
{3835581} normal block at 0x000001F644BE8150, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835570} normal block at 0x000001F644BE7EB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x000001F642C75570, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835548} normal block at 0x000001F642C75490, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835537} normal block at 0x000001F642C755E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835506} normal block at 0x000001F644BFAD80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835495} normal block at 0x000001F644C0C000, 100 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) : {3835492} normal block at 0x000001F642C6DE40, 8 bytes long.
 Data: <  &#189;B    > 00 00 BD 42 F6 01 00 00 
{3834767} normal block at 0x000001F644C0C640, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834057} normal block at 0x000001F642C6E110, 8 bytes long.
 Data: <&#176;&#216;&#197;B    > B0 D8 C5 42 F6 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001F642C60E40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F642C62420, 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 0x000001F642C75BB0, 16 bytes long.
 Data: <Hn&#199;B            > 48 6E C7 42 F6 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F642C76920, 16 bytes long.
 Data: < n&#199;B            > 20 6E C7 42 F6 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F642C719C0, 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 0x000001F642C75C50, 16 bytes long.
 Data: < m&#199;B            > F8 6D C7 42 F6 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F642C761F0, 16 bytes long.
 Data: <&#208;m&#199;B            > D0 6D C7 42 F6 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F642C761A0, 16 bytes long.
 Data: <&#168;m&#199;B            > A8 6D C7 42 F6 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F642C75F70, 16 bytes long.
 Data: < m&#199;B            > 80 6D C7 42 F6 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F642C752D0, 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 0x000001F642C76740, 16 bytes long.
 Data: <H	&#198;B            > 48 09 C6 42 F6 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F642C717E0, 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 0x000001F642C76100, 16 bytes long.
 Data: < 	&#198;B            > 20 09 C6 42 F6 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F642C762E0, 16 bytes long.
 Data: <  &#198;B            > F8 08 C6 42 F6 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F642C76010, 16 bytes long.
 Data: <&#208; &#198;B            > D0 08 C6 42 F6 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F642C76150, 16 bytes long.
 Data: <&#168; &#198;B            > A8 08 C6 42 F6 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F642C76600, 16 bytes long.
 Data: <  &#198;B            > 80 08 C6 42 F6 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F642C75C00, 16 bytes long.
 Data: <X &#198;B            > 58 08 C6 42 F6 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F642C71420, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{278} normal block at 0x000001F642C75FC0, 16 bytes long.
 Data: <0 &#198;B            > 30 08 C6 42 F6 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F642C60830, 320 bytes long.
 Data: <&#192;_&#199;B      &#199;B    > C0 5F C7 42 F6 01 00 00 20 14 C7 42 F6 01 00 00 
{276} normal block at 0x000001F642C766A0, 16 bytes long.
 Data: <`m&#199;B            > 60 6D C7 42 F6 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F642C768D0, 16 bytes long.
 Data: <8m&#199;B            > 38 6D C7 42 F6 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F642C715A0, 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 0x000001F642C76880, 16 bytes long.
 Data: < m&#199;B            > 10 6D C7 42 F6 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F642C71600, 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 0x000001F642C75CA0, 16 bytes long.
 Data: <Xl&#199;B            > 58 6C C7 42 F6 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F642C76060, 16 bytes long.
 Data: <0l&#199;B            > 30 6C C7 42 F6 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F642C76290, 16 bytes long.
 Data: < l&#199;B            > 08 6C C7 42 F6 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F642C760B0, 16 bytes long.
 Data: < k&#199;B            > E0 6B C7 42 F6 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F642C76A10, 16 bytes long.
 Data: <&#184;k&#199;B            > B8 6B C7 42 F6 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F642C76830, 16 bytes long.
 Data: < k&#199;B            > 90 6B C7 42 F6 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F642C765B0, 16 bytes long.
 Data: <`R&#199;B            > 60 52 C7 42 F6 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F642C75260, 40 bytes long.
 Data: <&#176;e&#199;B     &#173;&#191;D    > B0 65 C7 42 F6 01 00 00 80 AD BF 44 F6 01 00 00 
{262} normal block at 0x000001F642C76380, 16 bytes long.
 Data: <pk&#199;B            > 70 6B C7 42 F6 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F642C75ED0, 16 bytes long.
 Data: <Hk&#199;B            > 48 6B C7 42 F6 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F642C71AE0, 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 0x000001F642C75DE0, 16 bytes long.
 Data: < k&#199;B            > 20 6B C7 42 F6 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F642C76B20, 992 bytes long.
 Data: < ]&#199;B      &#199;B    > E0 5D C7 42 F6 01 00 00 E0 1A C7 42 F6 01 00 00 
{94} normal block at 0x000001F642C71840, 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 0x000001F642C6DDA0, 16 bytes long.
 Data: <&#208; &#197;B            > D0 E4 C5 42 F6 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001F642C5E4D0, 40 bytes long.
 Data: < &#221;&#198;B    @ &#199;B    > A0 DD C6 42 F6 01 00 00 40 18 C7 42 F6 01 00 00 
{69} normal block at 0x000001F642C6D350, 16 bytes long.
 Data: <  &#213;             > 80 EA D5 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F642C6DB70, 16 bytes long.
 Data: <@ &#213;             > 40 E9 D5 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F642C6D800, 16 bytes long.
 Data: < W&#210;             > F8 57 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F642C6D5D0, 16 bytes long.
 Data: <&#216;W&#210;             > D8 57 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F642C6DCB0, 16 bytes long.
 Data: <P &#210;             > 50 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F642C6DC10, 16 bytes long.
 Data: <0 &#210;             > 30 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F642C6DE90, 16 bytes long.
 Data: <  &#210;             > E0 02 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F642C6DDF0, 16 bytes long.
 Data: <  &#210;             > 10 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F642C6E070, 16 bytes long.
 Data: <p &#210;             > 70 04 D2 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F642C6E200, 16 bytes long.
 Data: < &#192;&#208;             > 18 C0 D0 18 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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