Task 38643728
| Name | shp2_A20_A11_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0211_4 |
| Workunit | 31589699 |
| Created | 7 May 2026, 18:13:42 UTC |
| Sent | 7 May 2026, 18:13:48 UTC |
| Report deadline | 12 May 2026, 18:13:48 UTC |
| Received | 7 May 2026, 20:01:14 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 642172 |
| Run time | 1 hours 46 min 3 sec |
| CPU time | 1 hours 46 min 3 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 8,885.48 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 740.35 MB |
| Peak swap size | 12.90 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
13:14:38 (48932): wrapper (7.9.26016): starting
13:14:38 (48932): 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
13:14:39 (48932): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:14:39 (48932): 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\1\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\1\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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
14:59:38 (48932): C:/Windows/system32/cmd.exe exited; CPU time 6363.906250
14:59:38 (48932): app exit status: 0x16
14:59:38 (48932): 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: 120262539 bytes.
Dumping objects ->
{3835593} normal block at 0x000001458D3D06C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835582} normal block at 0x000001458D3D0650, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835571} normal block at 0x000001458D3D05E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835560} normal block at 0x000001458D3D0420, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835549} normal block at 0x000001458D3D0490, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835518} normal block at 0x000001458F0DA0A0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835507} normal block at 0x000001458F0EEAA0, 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) : {3835504} normal block at 0x000001458D3D4400, 8 bytes long.
Data: < ƒ E > 00 00 83 8D 45 01 00 00
{3834703} normal block at 0x000001458F0EDCE0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833941} normal block at 0x000001458D3D38C0, 8 bytes long.
Data: < àC E > 10 E0 43 8D 45 01 00 00
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000001458D3CA410, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001458D351BE0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{286} normal block at 0x000001458D3D3DC0, 16 bytes long.
Data: < 6= E > 88 36 3D 8D 45 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001458D3D3CD0, 16 bytes long.
Data: <`6= E > 60 36 3D 8D 45 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001458D3CB970, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{283} normal block at 0x000001458D3D3870, 16 bytes long.
Data: <86= E > 38 36 3D 8D 45 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001458D3D3B40, 16 bytes long.
Data: < 6= E > 10 36 3D 8D 45 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001458D3CF070, 16 bytes long.
Data: <è5= E > E8 35 3D 8D 45 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001458D3CF1B0, 16 bytes long.
Data: <À5= E > C0 35 3D 8D 45 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001458D3D0260, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{278} normal block at 0x000001458D3CF020, 16 bytes long.
Data: < ã< E > 08 E3 3C 8D 45 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001458D3CBFD0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{276} normal block at 0x000001458D3CF700, 16 bytes long.
Data: <àâ< E > E0 E2 3C 8D 45 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001458D3CEFD0, 16 bytes long.
Data: <¸â< E > B8 E2 3C 8D 45 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001458D3CF4D0, 16 bytes long.
Data: < â< E > 90 E2 3C 8D 45 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001458D3CF610, 16 bytes long.
Data: <hâ< E > 68 E2 3C 8D 45 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001458D3CEF80, 16 bytes long.
Data: <@â< E > 40 E2 3C 8D 45 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001458D3CF980, 16 bytes long.
Data: < â< E > 18 E2 3C 8D 45 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001458D3CB9D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{268} normal block at 0x000001458D3CEF30, 16 bytes long.
Data: <ðá< E > F0 E1 3C 8D 45 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001458D3CE1F0, 320 bytes long.
Data: <0ï< E й< E > 30 EF 3C 8D 45 01 00 00 D0 B9 3C 8D 45 01 00 00
{266} normal block at 0x000001458D3CEE90, 16 bytes long.
Data: < 5= E > A0 35 3D 8D 45 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001458D3CEE40, 16 bytes long.
Data: <x5= E > 78 35 3D 8D 45 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001458D3CBBB0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{263} normal block at 0x000001458D3CEC60, 16 bytes long.
Data: <P5= E > 50 35 3D 8D 45 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001458D3CB6D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{261} normal block at 0x000001458D3CED50, 16 bytes long.
Data: < 4= E > 98 34 3D 8D 45 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001458D3CF7A0, 16 bytes long.
Data: <p4= E > 70 34 3D 8D 45 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001458D3CF5C0, 16 bytes long.
Data: <H4= E > 48 34 3D 8D 45 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001458D3CEBC0, 16 bytes long.
Data: < 4= E > 20 34 3D 8D 45 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001458D3CEB70, 16 bytes long.
Data: <ø3= E > F8 33 3D 8D 45 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001458D3CF520, 16 bytes long.
Data: <Ð3= E > D0 33 3D 8D 45 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001458D3CF480, 16 bytes long.
Data: < = E > 10 01 3D 8D 45 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001458D3D0110, 40 bytes long.
Data: < ô< E    E > 80 F4 3C 8D 45 01 00 00 A0 A0 0D 8F 45 01 00 00
{252} normal block at 0x000001458D3CEB20, 16 bytes long.
Data: <°3= E > B0 33 3D 8D 45 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001458D3CF750, 16 bytes long.
Data: < 3= E > 88 33 3D 8D 45 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000001458D3CB4F0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{249} normal block at 0x000001458D3CED00, 16 bytes long.
Data: <`3= E > 60 33 3D 8D 45 01 00 00 00 00 00 00 00 00 00 00
{248} normal block at 0x000001458D3D3360, 992 bytes long.
Data: < í< E ð´< E > 00 ED 3C 8D 45 01 00 00 F0 B4 3C 8D 45 01 00 00
{84} normal block at 0x000001458D3CB2B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{83} normal block at 0x000001458D3CF660, 16 bytes long.
Data: <àê4 E > E0 EA 34 8D 45 01 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000001458D34EAE0, 40 bytes long.
Data: <`ö< E °²< E > 60 F6 3C 8D 45 01 00 00 B0 B2 3C 8D 45 01 00 00
{61} normal block at 0x000001458D3CF200, 16 bytes long.
Data: < ê‘Oö > 80 EA 91 4F F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001458D3CF840, 16 bytes long.
Data: <@é‘Oö > 40 E9 91 4F F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001458D3CEDF0, 16 bytes long.
Data: <øWŽOö > F8 57 8E 4F F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001458D3CF2A0, 16 bytes long.
Data: <ØWŽOö > D8 57 8E 4F F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001458D3CF930, 16 bytes long.
Data: <P ŽOö > 50 04 8E 4F F6 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001458D3CF160, 16 bytes long.
Data: <0 ŽOö > 30 04 8E 4F F6 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001458D3CF390, 16 bytes long.
Data: <à ŽOö > E0 02 8E 4F F6 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001458D392D30, 16 bytes long.
Data: < ŽOö > 10 04 8E 4F F6 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x000001458D392CE0, 16 bytes long.
Data: <p ŽOö > 70 04 8E 4F F6 7F 00 00 00 00 00 00 00 00 00 00
{52} normal block at 0x000001458D392C40, 16 bytes long.
Data: < ÀŒOö > 18 C0 8C 4F F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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