Task 38600427

Name p38_A12_A31_r0_1-QUICO_ATM_GAFF2_NAGL_p38-3-6-RND7666_0
Workunit 31555156
Created 9 Apr 2026, 3:31:16 UTC
Sent 9 Apr 2026, 3:31:28 UTC
Report deadline 14 Apr 2026, 3:31:28 UTC
Received 9 Apr 2026, 16:14:53 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 646174
Run time 6 hours 6 min 16 sec
CPU time 6 hours 6 min 16 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 2,855.13 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 671.57 MB
Peak swap size 6.66 GB
Peak disk usage 3.38 GB

Stderr output

<core_client_version>8.2.4</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>
19:10:51 (30356): wrapper (7.9.26016): starting
19:10:51 (30356): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A31_0.pdb
QB_A12_A31_0.xml
QB_A12_A31.inpcrd
QB_A12_A31_input.yaml
QB_A12_A31.pdb
QB_A12_A31.prmtop
QB_A12_A31_sys.xml
run.bat
run.sh
19:10:55 (30356): Library/usr/bin/tar.exe exited; CPU time 0.031250
19:10:55 (30356): 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\7\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\7\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\7\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\7\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\7\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
    return self._worker_getenergy()
           ^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\7\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
    state = self.simulation.context.getState(getEnergy = True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\7\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
01:12:48 (30356): C:/Windows/system32/cmd.exe exited; CPU time 21976.765625
01:12:48 (30356): app exit status: 0x16
01:12:48 (30356): 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: 431547287 bytes.
Dumping objects ->
{3835350} normal block at 0x000002160C272950, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835339} normal block at 0x000002160C2728E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835328} normal block at 0x000002160C272DB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835317} normal block at 0x000002160C272BF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835306} normal block at 0x000002160C273130, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835275} normal block at 0x000002160E355310, 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) : {3835262} normal block at 0x000002160C26F6C0, 8 bytes long.
 Data: <        > 00 00 0F 0C 16 02 00 00 
{3834061} normal block at 0x000002160C26F5D0, 8 bytes long.
 Data: <  9     > 10 0F 39 0E 16 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002160C274A30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002160C256560, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002160C26FA30, 16 bytes long.
 Data: <X"'             > 58 22 27 0C 16 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002160C26F620, 16 bytes long.
 Data: <0"'             > 30 22 27 0C 16 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002160C265C40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002160C26F3A0, 16 bytes long.
 Data: < "'             > 08 22 27 0C 16 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002160C26F350, 16 bytes long.
 Data: < !'             > E0 21 27 0C 16 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002160C26F1C0, 16 bytes long.
 Data: <&#184;!'             > B8 21 27 0C 16 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002160C26F260, 16 bytes long.
 Data: < !'             > 90 21 27 0C 16 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002160C272A30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002160C26F0D0, 16 bytes long.
 Data: <H&#183;&             > 48 B7 26 0C 16 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002160C265BE0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002160C26FB20, 16 bytes long.
 Data: < &#183;&             > 20 B7 26 0C 16 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002160C26FAD0, 16 bytes long.
 Data: < &#182;&             > F8 B6 26 0C 16 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002160C26F080, 16 bytes long.
 Data: <&#208;&#182;&             > D0 B6 26 0C 16 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002160C26FCB0, 16 bytes long.
 Data: <&#168;&#182;&             > A8 B6 26 0C 16 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002160C26F9E0, 16 bytes long.
 Data: < &#182;&             > 80 B6 26 0C 16 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002160C26F170, 16 bytes long.
 Data: <X&#182;&             > 58 B6 26 0C 16 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002160C2663C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002160C26F850, 16 bytes long.
 Data: <0&#182;&             > 30 B6 26 0C 16 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002160C26B630, 320 bytes long.
 Data: <P &     &#192;c&     > 50 F8 26 0C 16 02 00 00 C0 63 26 0C 16 02 00 00 
{277} normal block at 0x000002160C26F580, 16 bytes long.
 Data: <p!'             > 70 21 27 0C 16 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002160C26F030, 16 bytes long.
 Data: <H!'             > 48 21 27 0C 16 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002160C2657C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002160C26F530, 16 bytes long.
 Data: < !'             > 20 21 27 0C 16 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002160C265A00, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002160C26F710, 16 bytes long.
 Data: <h '             > 68 20 27 0C 16 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002160C26F210, 16 bytes long.
 Data: <@ '             > 40 20 27 0C 16 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002160C26F120, 16 bytes long.
 Data: <  '             > 18 20 27 0C 16 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002160C26F300, 16 bytes long.
 Data: <  '             > F0 1F 27 0C 16 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002160C26F8A0, 16 bytes long.
 Data: <&#200; '             > C8 1F 27 0C 16 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002160C26EFE0, 16 bytes long.
 Data: <  '             > A0 1F 27 0C 16 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002160C26EF90, 16 bytes long.
 Data: <&#192;)'             > C0 29 27 0C 16 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002160C2729C0, 40 bytes long.
 Data: <  &      S5     > 90 EF 26 0C 16 02 00 00 10 53 35 0E 16 02 00 00 
{263} normal block at 0x000002160C26F490, 16 bytes long.
 Data: <  '             > 80 1F 27 0C 16 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002160C26F670, 16 bytes long.
 Data: <X '             > 58 1F 27 0C 16 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002160C2656A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002160C26FDF0, 16 bytes long.
 Data: <0 '             > 30 1F 27 0C 16 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002160C271F30, 992 bytes long.
 Data: <  &      V&     > F0 FD 26 0C 16 02 00 00 A0 56 26 0C 16 02 00 00 
{95} normal block at 0x000002160C2660C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002160C26F8F0, 16 bytes long.
 Data: <`R&             > 60 52 26 0C 16 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002160C265260, 40 bytes long.
 Data: <  &     &#192;`&     > F0 F8 26 0C 16 02 00 00 C0 60 26 0C 16 02 00 00 
{70} normal block at 0x000002160C26EEF0, 16 bytes long.
 Data: <  G             > 80 EA 47 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002160C26FC10, 16 bytes long.
 Data: <@ G             > 40 E9 47 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002160C25E1D0, 16 bytes long.
 Data: < WD             > F8 57 44 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002160C25EDB0, 16 bytes long.
 Data: <&#216;WD             > D8 57 44 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002160C25EC70, 16 bytes long.
 Data: <P D             > 50 04 44 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002160C25EAE0, 16 bytes long.
 Data: <0 D             > 30 04 44 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002160C25EA90, 16 bytes long.
 Data: <  D             > E0 02 44 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002160C25EA40, 16 bytes long.
 Data: <  D             > 10 04 44 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002160C25EB80, 16 bytes long.
 Data: <p D             > 70 04 44 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002160C25E8B0, 16 bytes long.
 Data: < &#192;B             > 18 C0 42 08 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra