Task 38640559
| Name | p38_3_A08_A31_r0_5-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND6310_0 |
| Workunit | 31587895 |
| Created | 1 May 2026, 16:40:44 UTC |
| Sent | 1 May 2026, 16:40:50 UTC |
| Report deadline | 6 May 2026, 16:40:50 UTC |
| Received | 3 May 2026, 9:28:08 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 618086 |
| Run time | 5 hours 53 min 55 sec |
| CPU time | 5 hours 1 min 36 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 11,340.35 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 698.86 MB |
| Peak swap size | 8.37 GB |
| Peak disk usage | 3.05 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
17:56:47 (18064): wrapper (7.9.26016): starting
17:56:47 (18064): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A31_0.pdb
QB_A08_A31_0.xml
QB_A08_A31.inpcrd
QB_A08_A31_input.yaml
QB_A08_A31.pdb
QB_A08_A31.prmtop
QB_A08_A31_sys.xml
run.bat
run.sh
17:56:48 (18064): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:56:48 (18064): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835371} normal block at 0x000001680AFFE520, 8 bytes long.
Data: < d h > 00 00 64 0B 68 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x000001680CE55890, 1080 bytes long.
Data: <pg ` > 70 67 00 00 CD CD CD CD 60 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001680B001820, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
20:32:10 (27556): wrapper (7.9.26016): starting
20:32:10 (27556): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\0\tmp already exists.
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
02:26:37 (27556): C:/Windows/system32/cmd.exe exited; CPU time 18096.203125
02:26:37 (27556): app exit status: 0x16
02:26:37 (27556): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 366167010 bytes.
Dumping objects ->
{1802} normal block at 0x0000024490835810, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1791} normal block at 0x0000024490835260, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1780} normal block at 0x00000244908352D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1769} normal block at 0x00000244908357A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1758} normal block at 0x0000024490835730, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1727} normal block at 0x000002449082F670, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1716} normal block at 0x0000024490835150, 102 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) : {1713} normal block at 0x00000244908367F0, 8 bytes long.
Data: < | D > 00 00 7C 90 44 02 00 00
{998} normal block at 0x000002449081D800, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{309} normal block at 0x00000244908367A0, 8 bytes long.
Data: < t D > 00 74 83 90 44 02 00 00
{300} normal block at 0x0000024490826E90, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x0000024490836980, 16 bytes long.
Data: < s D > 08 73 83 90 44 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000024490836520, 16 bytes long.
Data: < r D > E0 72 83 90 44 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000244908304F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x0000024490836B60, 16 bytes long.
Data: < r D > B8 72 83 90 44 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000024490836200, 16 bytes long.
Data: < r D > 90 72 83 90 44 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000024490836160, 16 bytes long.
Data: <hr D > 68 72 83 90 44 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000024490836750, 16 bytes long.
Data: <@r D > 40 72 83 90 44 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000244908356C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x0000024490836700, 16 bytes long.
Data: < D > F8 F7 81 90 44 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000244908303D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x0000024490836660, 16 bytes long.
Data: < D > D0 F7 81 90 44 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000244908366B0, 16 bytes long.
Data: < D > A8 F7 81 90 44 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000024490836F70, 16 bytes long.
Data: < D > 80 F7 81 90 44 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000024490836F20, 16 bytes long.
Data: <X D > 58 F7 81 90 44 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000024490836390, 16 bytes long.
Data: <0 D > 30 F7 81 90 44 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000024490836ED0, 16 bytes long.
Data: < D > 08 F7 81 90 44 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000024490830670, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x0000024490836CF0, 16 bytes long.
Data: < D > E0 F6 81 90 44 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002449081F6E0, 320 bytes long.
Data: < l D p D > F0 6C 83 90 44 02 00 00 70 06 83 90 44 02 00 00
{279} normal block at 0x0000024490836A20, 16 bytes long.
Data: < r D > 20 72 83 90 44 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000024490836930, 16 bytes long.
Data: < q D > F8 71 83 90 44 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002449082F890, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x0000024490836890, 16 bytes long.
Data: < q D > D0 71 83 90 44 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002449082F830, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x00000244908360C0, 16 bytes long.
Data: < q D > 18 71 83 90 44 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000024490836BB0, 16 bytes long.
Data: < p D > F0 70 83 90 44 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000024490836DE0, 16 bytes long.
Data: < p D > C8 70 83 90 44 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000024490836E80, 16 bytes long.
Data: < p D > A0 70 83 90 44 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000024490836B10, 16 bytes long.
Data: <xp D > 78 70 83 90 44 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000024490836E30, 16 bytes long.
Data: <Pp D > 50 70 83 90 44 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000024490836340, 16 bytes long.
Data: < U D > E0 55 83 90 44 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000244908355E0, 40 bytes long.
Data: <@c D p D > 40 63 83 90 44 02 00 00 70 F6 82 90 44 02 00 00
{265} normal block at 0x0000024490836430, 16 bytes long.
Data: <0p D > 30 70 83 90 44 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000244908368E0, 16 bytes long.
Data: < p D > 08 70 83 90 44 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000024490830130, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x00000244908365C0, 16 bytes long.
Data: < o D > E0 6F 83 90 44 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000024490836FE0, 992 bytes long.
Data: < e D 0 D > C0 65 83 90 44 02 00 00 30 01 83 90 44 02 00 00
{97} normal block at 0x00000244908302B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000002449082DC10, 16 bytes long.
Data: < X D > F0 58 83 90 44 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x00000244908358F0, 40 bytes long.
Data: < D D > 10 DC 82 90 44 02 00 00 B0 02 83 90 44 02 00 00
{74} normal block at 0x000002449082E7F0, 16 bytes long.
Data: < H > 80 EA 9B 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002449082DDA0, 16 bytes long.
Data: <@ H > 40 E9 9B 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002449082E110, 16 bytes long.
Data: < W H > F8 57 98 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002449082DBC0, 16 bytes long.
Data: < W H > D8 57 98 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002449082E6B0, 16 bytes long.
Data: <P H > 50 04 98 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002449082E8E0, 16 bytes long.
Data: <0 H > 30 04 98 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002449082DD00, 16 bytes long.
Data: < H > E0 02 98 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002449082E5C0, 16 bytes long.
Data: < H > 10 04 98 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002449082DAD0, 16 bytes long.
Data: <p H > 70 04 98 48 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002449082E570, 16 bytes long.
Data: < H > 18 C0 96 48 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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