Task 38620301

Name HIF2A_2_A41_A38_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a_2-4-6-RND9046_0
Workunit 31571546
Created 19 Apr 2026, 7:39:57 UTC
Sent 19 Apr 2026, 7:40:03 UTC
Report deadline 24 Apr 2026, 7:40:03 UTC
Received 19 Apr 2026, 12:57:50 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 631047
Run time 3 hours 41 min 51 sec
CPU time 3 hours 14 min 32 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 14,936.41 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 502.60 MB
Peak swap size 8.79 GB
Peak disk usage 4.13 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>
18:16:16 (8352): wrapper (7.9.26016): starting
18:16:16 (8352): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A38_0.pdb
QB_A41_A38_0.xml
QB_A41_A38.inpcrd
QB_A41_A38_input.yaml
QB_A41_A38.pdb
QB_A41_A38.prmtop
QB_A41_A38_sys.xml
run.bat
run.sh
18:16:18 (8352): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:16:18 (8352): 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
21:56:32 (8352): C:/Windows/system32/cmd.exe exited; CPU time 11672.781250
21:56:32 (8352): app exit status: 0x16
21:56:32 (8352): 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: 209796399 bytes.
Dumping objects ->
{3835544} normal block at 0x000001D10A934D10, 48 bytes long.
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{3835533} normal block at 0x000001D10A934CA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x000001D10A934B50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835511} normal block at 0x000001D10A934A70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835500} normal block at 0x000001D10A934DF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835469} normal block at 0x000001D10CA350D0, 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) : {3835456} normal block at 0x000001D10A92D950, 8 bytes long.
 Data: <  : &#209;   > 00 00 3A 0C D1 01 00 00 
{3834037} normal block at 0x000001D10A92D720, 8 bytes long.
 Data: <P&#214;  &#209;   > 50 D6 91 0A D1 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001D10A9214A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D10A921EF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001D10A9362C0, 16 bytes long.
 Data: <Xf  &#209;           > 58 66 93 0A D1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D10A9355F0, 16 bytes long.
 Data: <0f  &#209;           > 30 66 93 0A D1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D10A930A60, 32 bytes long.
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{288} normal block at 0x000001D10A935B90, 16 bytes long.
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{287} normal block at 0x000001D10A935DC0, 16 bytes long.
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{286} normal block at 0x000001D10A935960, 16 bytes long.
 Data: <&#184;e  &#209;           > B8 65 93 0A D1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D10A935AA0, 16 bytes long.
 Data: < e  &#209;           > 90 65 93 0A D1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D10A934760, 48 bytes long.
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{283} normal block at 0x000001D10A936270, 16 bytes long.
 Data: <&#216;&#179;  &#209;           > D8 B3 91 0A D1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D10A930880, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001D10A935690, 16 bytes long.
 Data: <&#176;&#179;  &#209;           > B0 B3 91 0A D1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D10A935870, 16 bytes long.
 Data: < &#179;  &#209;           > 88 B3 91 0A D1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D10A9356E0, 16 bytes long.
 Data: <`&#179;  &#209;           > 60 B3 91 0A D1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D10A935820, 16 bytes long.
 Data: <8&#179;  &#209;           > 38 B3 91 0A D1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D10A9361D0, 16 bytes long.
 Data: < &#179;  &#209;           > 10 B3 91 0A D1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D10A935640, 16 bytes long.
 Data: < &#178;  &#209;           > E8 B2 91 0A D1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D10A930DC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001D10A936090, 16 bytes long.
 Data: <&#192;&#178;  &#209;           > C0 B2 91 0A D1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D10A91B2C0, 320 bytes long.
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{271} normal block at 0x000001D10A935BE0, 16 bytes long.
 Data: <pe  &#209;           > 70 65 93 0A D1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D10A935D20, 16 bytes long.
 Data: <He  &#209;           > 48 65 93 0A D1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D10A931060, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001D10A9357D0, 16 bytes long.
 Data: < e  &#209;           > 20 65 93 0A D1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D10A9308E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001D10A935B40, 16 bytes long.
 Data: <hd  &#209;           > 68 64 93 0A D1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D10A935FA0, 16 bytes long.
 Data: <@d  &#209;           > 40 64 93 0A D1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D10A935780, 16 bytes long.
 Data: < d  &#209;           > 18 64 93 0A D1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D10A936130, 16 bytes long.
 Data: < c  &#209;           > F0 63 93 0A D1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D10A935FF0, 16 bytes long.
 Data: <&#200;c  &#209;           > C8 63 93 0A D1 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D10A935500, 16 bytes long.
 Data: < c  &#209;           > A0 63 93 0A D1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D10A935910, 16 bytes long.
 Data: <`N  &#209;           > 60 4E 93 0A D1 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D10A934E60, 40 bytes long.
 Data: < Y  &#209;   &#208;P&#163; &#209;   > 10 59 93 0A D1 01 00 00 D0 50 A3 0C D1 01 00 00 
{257} normal block at 0x000001D10A935410, 16 bytes long.
 Data: < c  &#209;           > 80 63 93 0A D1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D10A935A50, 16 bytes long.
 Data: <Xc  &#209;           > 58 63 93 0A D1 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D10A9307C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001D10A935D70, 16 bytes long.
 Data: <0c  &#209;           > 30 63 93 0A D1 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001D10A936330, 992 bytes long.
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{89} normal block at 0x000001D10A9310C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001D10A92D5E0, 16 bytes long.
 Data: <p   &#209;           > 70 06 93 0A D1 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001D10A930670, 40 bytes long.
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{64} normal block at 0x000001D10A92D2C0, 16 bytes long.
 Data: <  >O            > 80 EA 3E 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001D10A92D220, 16 bytes long.
 Data: <@ >O            > 40 E9 3E 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001D10A92D860, 16 bytes long.
 Data: < W;O            > F8 57 3B 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D10A92D090, 16 bytes long.
 Data: <&#216;W;O            > D8 57 3B 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D10A92D4F0, 16 bytes long.
 Data: <P ;O            > 50 04 3B 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D10A92D450, 16 bytes long.
 Data: <0 ;O            > 30 04 3B 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D10A92D040, 16 bytes long.
 Data: <  ;O            > E0 02 3B 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D10A92D0E0, 16 bytes long.
 Data: <  ;O            > 10 04 3B 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D10A92DD60, 16 bytes long.
 Data: <p ;O            > 70 04 3B 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001D10A92D810, 16 bytes long.
 Data: < &#192;9O            > 18 C0 39 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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