Task 38620080

Name p38_2_A31_A11_r0_2-QUICO_ATM_GAFF2_NAGL_p38_2-2-6-RND8041_0
Workunit 31571350
Created 19 Apr 2026, 4:58:33 UTC
Sent 19 Apr 2026, 4:58:37 UTC
Report deadline 24 Apr 2026, 4:58:37 UTC
Received 19 Apr 2026, 15:08:22 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 628932
Run time 14 min 52 sec
CPU time 14 min
Validate state Invalid
Credit 0.00
Device peak FLOPS 12,746.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 621.33 MB
Peak swap size 5.25 GB
Peak disk usage 3.02 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>
23:52:47 (3120): wrapper (7.9.26016): starting
23:52:47 (3120): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A11_0.pdb
QB_A31_A11_0.xml
QB_A31_A11.inpcrd
QB_A31_A11_input.yaml
QB_A31_A11.pdb
QB_A31_A11.prmtop
QB_A31_A11_sys.xml
run.bat
run.sh
23:52:48 (3120): Library/usr/bin/tar.exe exited; CPU time 0.015625
23:52:48 (3120): 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
00:07:00 (3120): C:/Windows/system32/cmd.exe exited; CPU time 840.765625
00:07:00 (3120): app exit status: 0x16
00:07:00 (3120): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 12029941 bytes.
Dumping objects ->
{3835324} normal block at 0x00000223EA36BE50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835313} normal block at 0x00000223EA36C470, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835302} normal block at 0x00000223E8425640, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835291} normal block at 0x00000223E84253A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x00000223E8425330, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835249} normal block at 0x00000223EA3B5E90, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x00000223E846E130, 140 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) : {3835235} normal block at 0x00000223E841D850, 8 bytes long.
 Data: <    #   > 00 00 9B E8 23 02 00 00 
{3834639} normal block at 0x00000223E846EFD0, 140 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 0x00000223E841DB20, 8 bytes long.
 Data: <&#176;&#164;D #   > B0 A4 44 E8 23 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000223E8411450, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000223E8411BF0, 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 0x00000223E8425AD0, 16 bytes long.
 Data: < kB #           > 88 6B 42 E8 23 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000223E8426570, 16 bytes long.
 Data: <`kB #           > 60 6B 42 E8 23 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000223E84212A0, 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 0x00000223E8426610, 16 bytes long.
 Data: <8kB #           > 38 6B 42 E8 23 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000223E84265C0, 16 bytes long.
 Data: < kB #           > 10 6B 42 E8 23 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000223E84259E0, 16 bytes long.
 Data: < jB #           > E8 6A 42 E8 23 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000223E8426340, 16 bytes long.
 Data: <&#192;jB #           > C0 6A 42 E8 23 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000223E84256B0, 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 0x00000223E84266B0, 16 bytes long.
 Data: <&#216;&#180;@ #           > D8 B4 40 E8 23 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000223E8421720, 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 0x00000223E84261B0, 16 bytes long.
 Data: <&#176;&#180;@ #           > B0 B4 40 E8 23 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000223E84258F0, 16 bytes long.
 Data: < &#180;@ #           > 88 B4 40 E8 23 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000223E8425990, 16 bytes long.
 Data: <`&#180;@ #           > 60 B4 40 E8 23 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000223E84258A0, 16 bytes long.
 Data: <8&#180;@ #           > 38 B4 40 E8 23 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000223E84262F0, 16 bytes long.
 Data: < &#180;@ #           > 10 B4 40 E8 23 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000223E8425A30, 16 bytes long.
 Data: < &#179;@ #           > E8 B3 40 E8 23 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000223E8420CA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000223E8425F80, 16 bytes long.
 Data: <&#192;&#179;@ #           > C0 B3 40 E8 23 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000223E840B3C0, 320 bytes long.
 Data: < _B #     B #   > 80 5F 42 E8 23 02 00 00 A0 0C 42 E8 23 02 00 00 
{276} normal block at 0x00000223E8426520, 16 bytes long.
 Data: < jB #           > A0 6A 42 E8 23 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000223E8426070, 16 bytes long.
 Data: <xjB #           > 78 6A 42 E8 23 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000223E84217E0, 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 0x00000223E8426250, 16 bytes long.
 Data: <PjB #           > 50 6A 42 E8 23 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000223E8420C40, 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 0x00000223E8425F30, 16 bytes long.
 Data: < iB #           > 98 69 42 E8 23 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000223E8426480, 16 bytes long.
 Data: <piB #           > 70 69 42 E8 23 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000223E8425FD0, 16 bytes long.
 Data: <HiB #           > 48 69 42 E8 23 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000223E8426660, 16 bytes long.
 Data: < iB #           > 20 69 42 E8 23 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000223E8426200, 16 bytes long.
 Data: < hB #           > F8 68 42 E8 23 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000223E8425EE0, 16 bytes long.
 Data: <&#208;hB #           > D0 68 42 E8 23 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000223E8426160, 16 bytes long.
 Data: <`UB #           > 60 55 42 E8 23 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000223E8425560, 40 bytes long.
 Data: <`aB #    ^; #   > 60 61 42 E8 23 02 00 00 90 5E 3B EA 23 02 00 00 
{262} normal block at 0x00000223E8426430, 16 bytes long.
 Data: <&#176;hB #           > B0 68 42 E8 23 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000223E8426390, 16 bytes long.
 Data: < hB #           > 88 68 42 E8 23 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000223E84216C0, 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 0x00000223E8425B70, 16 bytes long.
 Data: <`hB #           > 60 68 42 E8 23 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000223E8426860, 992 bytes long.
 Data: <p[B #   &#192; B #   > 70 5B 42 E8 23 02 00 00 C0 16 42 E8 23 02 00 00 
{94} normal block at 0x00000223E8421480, 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 0x00000223E841DD00, 16 bytes long.
 Data: <  @ #           > 10 EE 40 E8 23 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000223E840EE10, 40 bytes long.
 Data: < &#221;A #     B #   > 00 DD 41 E8 23 02 00 00 80 14 42 E8 23 02 00 00 
{69} normal block at 0x00000223E841DDA0, 16 bytes long.
 Data: <   &            > 80 EA 87 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000223E841DD50, 16 bytes long.
 Data: <@  &            > 40 E9 87 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000223E841D5D0, 16 bytes long.
 Data: < W &            > F8 57 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000223E841DAD0, 16 bytes long.
 Data: <&#216;W &            > D8 57 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000223E841E020, 16 bytes long.
 Data: <P  &            > 50 04 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000223E841D3A0, 16 bytes long.
 Data: <0  &            > 30 04 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000223E841D760, 16 bytes long.
 Data: <   &            > E0 02 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000223E841DA30, 16 bytes long.
 Data: <   &            > 10 04 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000223E841D2B0, 16 bytes long.
 Data: <p  &            > 70 04 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000223E841DF80, 16 bytes long.
 Data: < &#192; &            > 18 C0 82 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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