Task 38644840

Name shp2_A20_A11_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4861_5
Workunit 31589702
Created 10 May 2026, 2:16:31 UTC
Sent 10 May 2026, 2:16:37 UTC
Report deadline 15 May 2026, 2:16:37 UTC
Received 10 May 2026, 3:30:30 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 631047
Run time 59 min 23 sec
CPU time 45 min 27 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 14,933.34 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 783.50 MB
Peak swap size 9.32 GB
Peak disk usage 2.81 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>
11:31:08 (31112): wrapper (7.9.26016): starting
11:31:08 (31112): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A11_0.pdb
QB_A20_A11_0.xml
QB_A20_A11.inpcrd
QB_A20_A11_input.yaml
QB_A20_A11.pdb
QB_A20_A11.prmtop
QB_A20_A11_sys.xml
run.bat
run.sh
11:31:12 (31112): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:31:12 (31112): 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
12:28:40 (31112): C:/Windows/system32/cmd.exe exited; CPU time 2727.250000
12:28:40 (31112): app exit status: 0x16
12:28:40 (31112): 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: 53539245 bytes.
Dumping objects ->
{3835552} normal block at 0x00000240AD951100, 48 bytes long.
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{3835541} normal block at 0x00000240AD9513A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835530} normal block at 0x00000240AD951330, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835519} normal block at 0x00000240AD950840, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835508} normal block at 0x00000240AD950990, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835477} normal block at 0x00000240ADA66300, 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) : {3835464} normal block at 0x00000240AB9EC1C0, 8 bytes long.
 Data: <  &#222;&#171;@   > 00 00 DE AB 40 02 00 00 
{3834045} normal block at 0x00000240AB9EBFE0, 8 bytes long.
 Data: < &#198;&#165;&#173;@   > 80 C6 A5 AD 40 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000240AB9F3B00, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000240AB9E9520, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000240AB9FEC10, 16 bytes long.
 Data: <   &#171;@           > 88 F6 9F AB 40 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000240AB9FE620, 16 bytes long.
 Data: <`  &#171;@           > 60 F6 9F AB 40 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000240AB9F9FF0, 32 bytes long.
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{290} normal block at 0x00000240AB9FEA30, 16 bytes long.
 Data: <8  &#171;@           > 38 F6 9F AB 40 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000240AB9FE940, 16 bytes long.
 Data: <   &#171;@           > 10 F6 9F AB 40 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000240AB9FF2F0, 16 bytes long.
 Data: <   &#171;@           > E8 F5 9F AB 40 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000240AB9FEBC0, 16 bytes long.
 Data: <&#192;  &#171;@           > C0 F5 9F AB 40 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000240AB9F8E70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000240AB9FE580, 16 bytes long.
 Data: <   &#171;@           > 18 88 9E AB 40 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000240AB9FA170, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000240AB9FF2A0, 16 bytes long.
 Data: <   &#171;@           > F0 87 9E AB 40 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000240AB9FF110, 16 bytes long.
 Data: <&#200;  &#171;@           > C8 87 9E AB 40 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000240AB9FE760, 16 bytes long.
 Data: <   &#171;@           > A0 87 9E AB 40 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000240AB9FEEE0, 16 bytes long.
 Data: <x  &#171;@           > 78 87 9E AB 40 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000240AB9FF250, 16 bytes long.
 Data: <P  &#171;@           > 50 87 9E AB 40 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000240AB9FE490, 16 bytes long.
 Data: <(  &#171;@           > 28 87 9E AB 40 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000240AB9FA830, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000240AB9FEA80, 16 bytes long.
 Data: <   &#171;@           > 00 87 9E AB 40 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000240AB9E8700, 320 bytes long.
 Data: <   &#171;@   0&#168; &#171;@   > 80 EA 9F AB 40 02 00 00 30 A8 9F AB 40 02 00 00 
{273} normal block at 0x00000240AB9FEB70, 16 bytes long.
 Data: <   &#171;@           > A0 F5 9F AB 40 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000240AB9FE440, 16 bytes long.
 Data: <x  &#171;@           > 78 F5 9F AB 40 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000240AB9FA530, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000240AB9FEE90, 16 bytes long.
 Data: <P  &#171;@           > 50 F5 9F AB 40 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000240AB9FAB90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000240AB9FF0C0, 16 bytes long.
 Data: <   &#171;@           > 98 F4 9F AB 40 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000240AB9FE710, 16 bytes long.
 Data: <p  &#171;@           > 70 F4 9F AB 40 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000240AB9FE8F0, 16 bytes long.
 Data: <H  &#171;@           > 48 F4 9F AB 40 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000240AB9FEE40, 16 bytes long.
 Data: <   &#171;@           > 20 F4 9F AB 40 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000240AB9FEDF0, 16 bytes long.
 Data: <   &#171;@           > F8 F3 9F AB 40 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000240AB9FE9E0, 16 bytes long.
 Data: <&#208;  &#171;@           > D0 F3 9F AB 40 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000240AB9FE3F0, 16 bytes long.
 Data: <`  &#171;@           > 60 8B 9F AB 40 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000240AB9F8B60, 40 bytes long.
 Data: <   &#171;@    c&#166;&#173;@   > F0 E3 9F AB 40 02 00 00 00 63 A6 AD 40 02 00 00 
{259} normal block at 0x00000240AB9FECB0, 16 bytes long.
 Data: <&#176;  &#171;@           > B0 F3 9F AB 40 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000240AB9FE6C0, 16 bytes long.
 Data: <   &#171;@           > 88 F3 9F AB 40 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000240AB9FA350, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000240AB9FF070, 16 bytes long.
 Data: <`  &#171;@           > 60 F3 9F AB 40 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000240AB9FF360, 992 bytes long.
 Data: <p  &#171;@   P&#163; &#171;@   > 70 F0 9F AB 40 02 00 00 50 A3 9F AB 40 02 00 00 
{91} normal block at 0x00000240AB9FA8F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000240AB9EBCC0, 16 bytes long.
 Data: <0  &#171;@           > 30 90 9F AB 40 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000240AB9F9030, 40 bytes long.
 Data: <&#192;&#188; &#171;@    &#168; &#171;@   > C0 BC 9E AB 40 02 00 00 F0 A8 9F AB 40 02 00 00 
{66} normal block at 0x00000240AB9EB9F0, 16 bytes long.
 Data: <                > 80 EA F3 EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000240AB9EB9A0, 16 bytes long.
 Data: <@               > 40 E9 F3 EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000240AB9EBD10, 16 bytes long.
 Data: < W              > F8 57 F0 EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000240AB9EBF90, 16 bytes long.
 Data: <&#216;W              > D8 57 F0 EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000240AB9EB8B0, 16 bytes long.
 Data: <P               > 50 04 F0 EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000240AB9EC210, 16 bytes long.
 Data: <0               > 30 04 F0 EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000240AB9EB860, 16 bytes long.
 Data: <                > E0 02 F0 EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000240AB9EBB30, 16 bytes long.
 Data: <                > 10 04 F0 EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000240AB9EBE00, 16 bytes long.
 Data: <p               > 70 04 F0 EC F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000240AB9EB680, 16 bytes long.
 Data: < &#192;              > 18 C0 EE EC F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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