Task 38613111

Name MCL1_A24_A29_r0_3-QUICO_ATM_OpenFF_MCL1-3-6-RND3962_0
Workunit 31565644
Created 16 Apr 2026, 16:04:15 UTC
Sent 16 Apr 2026, 16:04:20 UTC
Report deadline 21 Apr 2026, 16:04:20 UTC
Received 17 Apr 2026, 21:27:43 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 623084
Run time 5 hours 5 min 45 sec
CPU time 5 hours 5 min 45 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 2,508.08 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 545.17 MB
Peak swap size 12.50 GB
Peak disk usage 2.91 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>
01:22:05 (40008): wrapper (7.9.26016): starting
01:22:05 (40008): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A29_0.pdb
QB_A24_A29_0.xml
QB_A24_A29.inpcrd
QB_A24_A29_input.yaml
QB_A24_A29.pdb
QB_A24_A29.prmtop
QB_A24_A29_sys.xml
run.bat
run.sh
01:22:06 (40008): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:22:06 (40008): 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
06:26:04 (40008): C:/Windows/system32/cmd.exe exited; CPU time 18345.156250
06:26:04 (40008): app exit status: 0x16
06:26:04 (40008): called boinc_finish(195)
0 bytes in 0 Free Blocks.
464 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: 301051125 bytes.
Dumping objects ->
{3835580} normal block at 0x000002A765EA37A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835569} normal block at 0x000002A765EA4220, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835558} normal block at 0x000002A763EB55A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835547} normal block at 0x000002A763EB54C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835536} normal block at 0x000002A763EB5450, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835505} normal block at 0x000002A765E47900, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835494} normal block at 0x000002A765E5F020, 104 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) : {3835491} normal block at 0x000002A763EADDC0, 8 bytes long.
 Data: <   c&#167;   > 00 00 E6 63 A7 02 00 00 
{3834777} normal block at 0x000002A765E5EF70, 104 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834085} normal block at 0x000002A763EAE450, 8 bytes long.
 Data: < < e&#167;   > 80 3C ED 65 A7 02 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x000002A763EA1330, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000002A763EA21C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x000002A763EB6C90, 16 bytes long.
 Data: <Hs c&#167;           > 48 73 EB 63 A7 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000002A763EB6420, 16 bytes long.
 Data: < s c&#167;           > 20 73 EB 63 A7 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000002A763EB0800, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x000002A763EB6880, 16 bytes long.
 Data: < r c&#167;           > F8 72 EB 63 A7 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002A763EB66A0, 16 bytes long.
 Data: <&#208;r c&#167;           > D0 72 EB 63 A7 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002A763EB6600, 16 bytes long.
 Data: <&#168;r c&#167;           > A8 72 EB 63 A7 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002A763EB63D0, 16 bytes long.
 Data: < r c&#167;           > 80 72 EB 63 A7 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002A763EB5760, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x000002A763EB6290, 16 bytes long.
 Data: <&#200;  c&#167;           > C8 F4 E9 63 A7 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A763EB03E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x000002A763EB6AB0, 16 bytes long.
 Data: <   c&#167;           > A0 F4 E9 63 A7 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A763EB6D80, 16 bytes long.
 Data: <x  c&#167;           > 78 F4 E9 63 A7 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A763EB6B50, 16 bytes long.
 Data: <P  c&#167;           > 50 F4 E9 63 A7 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A763EB6380, 16 bytes long.
 Data: <(  c&#167;           > 28 F4 E9 63 A7 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A763EB6240, 16 bytes long.
 Data: <   c&#167;           > 00 F4 E9 63 A7 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A763EB61F0, 16 bytes long.
 Data: <&#216;  c&#167;           > D8 F3 E9 63 A7 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A763EB0080, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x000002A763EB60B0, 16 bytes long.
 Data: <&#176;  c&#167;           > B0 F3 E9 63 A7 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A763E9F3B0, 320 bytes long.
 Data: <&#176;` c&#167;      c&#167;   > B0 60 EB 63 A7 02 00 00 80 00 EB 63 A7 02 00 00 
{283} normal block at 0x000002A763EB6920, 16 bytes long.
 Data: <`r c&#167;           > 60 72 EB 63 A7 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A763EB6970, 16 bytes long.
 Data: <8r c&#167;           > 38 72 EB 63 A7 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A763EB08C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x000002A763EB6830, 16 bytes long.
 Data: < r c&#167;           > 10 72 EB 63 A7 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A763EB0320, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x000002A763EB6CE0, 16 bytes long.
 Data: <Xq c&#167;           > 58 71 EB 63 A7 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A763EB6740, 16 bytes long.
 Data: <0q c&#167;           > 30 71 EB 63 A7 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A763EB6E20, 16 bytes long.
 Data: < q c&#167;           > 08 71 EB 63 A7 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A763EB6100, 16 bytes long.
 Data: < p c&#167;           > E0 70 EB 63 A7 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A763EB6470, 16 bytes long.
 Data: <&#184;p c&#167;           > B8 70 EB 63 A7 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A763EB65B0, 16 bytes long.
 Data: < p c&#167;           > 90 70 EB 63 A7 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A763EB6150, 16 bytes long.
 Data: <0U c&#167;           > 30 55 EB 63 A7 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A763EB5530, 40 bytes long.
 Data: <Pa c&#167;    y e&#167;   > 50 61 EB 63 A7 02 00 00 00 79 E4 65 A7 02 00 00 
{269} normal block at 0x000002A763EB66F0, 16 bytes long.
 Data: <pp c&#167;           > 70 70 EB 63 A7 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A763EB6A60, 16 bytes long.
 Data: <Hp c&#167;           > 48 70 EB 63 A7 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A763EB0740, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x000002A763EB6060, 16 bytes long.
 Data: < p c&#167;           > 20 70 EB 63 A7 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A763EB7020, 992 bytes long.
 Data: <`` c&#167;   @  c&#167;   > 60 60 EB 63 A7 02 00 00 40 07 EB 63 A7 02 00 00 
{101} normal block at 0x000002A763EB0440, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x000002A763EADA50, 16 bytes long.
 Data: <   c&#167;           > A0 EC E9 63 A7 02 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x000002A763E9ECA0, 40 bytes long.
 Data: <P&#218; c&#167;   @  c&#167;   > 50 DA EA 63 A7 02 00 00 40 04 EB 63 A7 02 00 00 
{76} normal block at 0x000002A763EADCD0, 16 bytes long.
 Data: <  v             > 80 EA 76 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002A763EADC80, 16 bytes long.
 Data: <@ v             > 40 E9 76 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002A763EADAF0, 16 bytes long.
 Data: < Ws             > F8 57 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002A763EAE4F0, 16 bytes long.
 Data: <&#216;Ws             > D8 57 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002A763EADA00, 16 bytes long.
 Data: <P s             > 50 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002A763EADC30, 16 bytes long.
 Data: <0 s             > 30 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002A763EAE720, 16 bytes long.
 Data: <  s             > E0 02 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002A763EAD9B0, 16 bytes long.
 Data: <  s             > 10 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A763EADF50, 16 bytes long.
 Data: <p s             > 70 04 73 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A763EADF00, 16 bytes long.
 Data: < &#192;q             > 18 C0 71 94 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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