Task 38681860

Name test_160-GPUGRID_TEST_ATM_40STEP_20261023-38-40-RND0344_0
Workunit 31623505
Created 27 Oct 2026, 5:40:32 UTC
Sent 27 Oct 2026, 5:40:35 UTC
Report deadline 1 Nov 2026, 5:40:35 UTC
Received 27 Oct 2026, 5:56:07 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 631520
Run time 9 min 5 sec
CPU time 7 min 11 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 6,608.41 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 699.98 MB
Peak swap size 5.25 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</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>
14:46:05 (23644): wrapper (7.9.26016): starting
14:46:05 (23644): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
14:46:06 (23644): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:46:06 (23644): 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
14:53:48 (23644): C:/Windows/system32/cmd.exe exited; CPU time 431.953125
14:53:48 (23644): app exit status: 0x16
14:53:48 (23644): 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: 8282513 bytes.
Dumping objects ->
{3835268} normal block at 0x000001649A61C1B0, 48 bytes long.
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{3835257} normal block at 0x0000016498754C70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x0000016498754B90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835235} normal block at 0x0000016498754B20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x0000016498754A40, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835193} normal block at 0x000001649A669130, 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) : {3835180} normal block at 0x0000016498750770, 8 bytes long.
 Data: <  x d   > 00 00 78 9A 64 01 00 00 
{3834037} normal block at 0x0000016498750EA0, 8 bytes long.
 Data: <&#176; W d   > B0 E3 57 9A 64 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000164987469D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000016498747370, 80 bytes long.
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{291} normal block at 0x00000164987555B0, 16 bytes long.
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{290} normal block at 0x00000164987553D0, 16 bytes long.
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{289} normal block at 0x000001649874FE70, 32 bytes long.
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{288} normal block at 0x0000016498755A60, 16 bytes long.
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{287} normal block at 0x0000016498756050, 16 bytes long.
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{286} normal block at 0x00000164987558D0, 16 bytes long.
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{285} normal block at 0x0000016498755A10, 16 bytes long.
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{284} normal block at 0x0000016498754AB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x00000164987556A0, 16 bytes long.
 Data: <  s d           > E8 EF 73 98 64 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001649874F270, 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 0x0000016498755380, 16 bytes long.
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{279} normal block at 0x0000016498755330, 16 bytes long.
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{278} normal block at 0x00000164987552E0, 16 bytes long.
 Data: <p s d           > 70 EF 73 98 64 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000016498755EC0, 16 bytes long.
 Data: <H s d           > 48 EF 73 98 64 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000164987560F0, 16 bytes long.
 Data: <  s d           > 20 EF 73 98 64 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000016498755510, 16 bytes long.
 Data: <  s d           > F8 EE 73 98 64 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000016498750110, 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 0x0000016498755290, 16 bytes long.
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{272} normal block at 0x000001649873EED0, 320 bytes long.
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{271} normal block at 0x0000016498755D80, 16 bytes long.
 Data: < cu d           > F0 63 75 98 64 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000016498755420, 16 bytes long.
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{269} normal block at 0x000001649874FC30, 32 bytes long.
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{268} normal block at 0x0000016498755E70, 16 bytes long.
 Data: < cu d           > A0 63 75 98 64 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001649874F5D0, 32 bytes long.
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{266} normal block at 0x0000016498755DD0, 16 bytes long.
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{265} normal block at 0x00000164987557E0, 16 bytes long.
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{264} normal block at 0x0000016498755240, 16 bytes long.
 Data: < bu d           > 98 62 75 98 64 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000164987554C0, 16 bytes long.
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{262} normal block at 0x0000016498755B50, 16 bytes long.
 Data: <Hbu d           > 48 62 75 98 64 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000016498755920, 16 bytes long.
 Data: < bu d           > 20 62 75 98 64 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000016498755B00, 16 bytes long.
 Data: < Hu d           > F0 48 75 98 64 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000164987548F0, 40 bytes long.
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{257} normal block at 0x0000016498755470, 16 bytes long.
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{256} normal block at 0x0000016498755C90, 16 bytes long.
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{255} normal block at 0x000001649874FC90, 32 bytes long.
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{254} normal block at 0x0000016498755880, 16 bytes long.
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{253} normal block at 0x00000164987561B0, 992 bytes long.
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{89} normal block at 0x000001649874FA50, 32 bytes long.
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{88} normal block at 0x0000016498751170, 16 bytes long.
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{87} normal block at 0x000001649873D4D0, 40 bytes long.
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{64} normal block at 0x0000016498750B80, 16 bytes long.
 Data: <   Q            > 80 EA 18 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000016498750FE0, 16 bytes long.
 Data: <@  Q            > 40 E9 18 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000016498750630, 16 bytes long.
 Data: < W Q            > F8 57 15 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000164987506D0, 16 bytes long.
 Data: <&#216;W Q            > D8 57 15 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000016498750B30, 16 bytes long.
 Data: <P  Q            > 50 04 15 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000016498750360, 16 bytes long.
 Data: <0  Q            > 30 04 15 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000016498750F90, 16 bytes long.
 Data: <   Q            > E0 02 15 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000164987502C0, 16 bytes long.
 Data: <   Q            > 10 04 15 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000016498750270, 16 bytes long.
 Data: <p  Q            > 70 04 15 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000016498750950, 16 bytes long.
 Data: < &#192; Q            > 18 C0 13 51 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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