Task 38643566
| Name | shp2_A12_A26_r0_2-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND0828_2 |
| Workunit | 31589660 |
| Created | 7 May 2026, 15:38:00 UTC |
| Sent | 7 May 2026, 15:38:07 UTC |
| Report deadline | 12 May 2026, 15:38:07 UTC |
| Received | 7 May 2026, 17:41:01 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 634205 |
| Run time | 1 hours 39 min 1 sec |
| CPU time | 1 hours 37 min 58 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 7,993.09 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 788.32 MB |
| Peak swap size | 13.07 GB |
| Peak disk usage | 2.82 GB |
Stderr output
<core_client_version>8.0.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
02:01:14 (45616): wrapper (7.9.26016): starting
02:01:14 (45616): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A26_0.pdb
QB_A12_A26_0.xml
QB_A12_A26.inpcrd
QB_A12_A26_input.yaml
QB_A12_A26.pdb
QB_A12_A26.prmtop
QB_A12_A26_sys.xml
run.bat
run.sh
02:01:16 (45616): Library/usr/bin/tar.exe exited; CPU time 0.046875
02:01:16 (45616): 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\3\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\3\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\3\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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\3\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\3\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
03:38:55 (45616): C:/Windows/system32/cmd.exe exited; CPU time 5878.828125
03:38:55 (45616): app exit status: 0x16
03:38:55 (45616): 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: 156200817 bytes.
Dumping objects ->
{3835519} normal block at 0x000001F492389C30, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835508} normal block at 0x000001F49238A100, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835497} normal block at 0x000001F49238A090, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835486} normal block at 0x000001F492389FB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835475} normal block at 0x000001F49238A020, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835444} normal block at 0x000001F4940167D0, 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) : {3835431} normal block at 0x000001F492360230, 8 bytes long.
Data: < ’ô > 00 00 8F 92 F4 01 00 00
{3833969} normal block at 0x000001F492360000, 8 bytes long.
Data: < åò“ô > 20 E5 F2 93 F4 01 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001F492356260, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001F4923574C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x000001F492367180, 16 bytes long.
Data: < v6’ô > 08 76 36 92 F4 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001F492366D70, 16 bytes long.
Data: <àu6’ô > E0 75 36 92 F4 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001F492361430, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x000001F4923668C0, 16 bytes long.
Data: <¸u6’ô > B8 75 36 92 F4 01 00 00 00 00 00 00 00 00 00 00
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Data: < u6’ô > 90 75 36 92 F4 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001F4923669B0, 16 bytes long.
Data: <hu6’ô > 68 75 36 92 F4 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F4923665A0, 16 bytes long.
Data: <@u6’ô > 40 75 36 92 F4 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F49235E240, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x000001F492366BE0, 16 bytes long.
Data: <è 5’ô > E8 A0 35 92 F4 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F492360EF0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x000001F492366E10, 16 bytes long.
Data: <À 5’ô > C0 A0 35 92 F4 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F492366D20, 16 bytes long.
Data: <  5’ô > 98 A0 35 92 F4 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001F492366550, 16 bytes long.
Data: <p 5’ô > 70 A0 35 92 F4 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F492366B90, 16 bytes long.
Data: <H 5’ô > 48 A0 35 92 F4 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001F4923666E0, 16 bytes long.
Data: <  5’ô > 20 A0 35 92 F4 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001F4923664B0, 16 bytes long.
Data: <øŸ5’ô > F8 9F 35 92 F4 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F492361730, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x000001F4923670E0, 16 bytes long.
Data: <П5’ô > D0 9F 35 92 F4 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F492359FD0, 320 bytes long.
Data: <àp6’ô 0 6’ô > E0 70 36 92 F4 01 00 00 30 17 36 92 F4 01 00 00
{280} normal block at 0x000001F492366460, 16 bytes long.
Data: < u6’ô > 20 75 36 92 F4 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F492366C80, 16 bytes long.
Data: <øt6’ô > F8 74 36 92 F4 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F4923614F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x000001F492366AF0, 16 bytes long.
Data: <Ðt6’ô > D0 74 36 92 F4 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F492361310, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x000001F492366B40, 16 bytes long.
Data: < t6’ô > 18 74 36 92 F4 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F492366410, 16 bytes long.
Data: <ðs6’ô > F0 73 36 92 F4 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F4923671D0, 16 bytes long.
Data: <Ès6’ô > C8 73 36 92 F4 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001F492366500, 16 bytes long.
Data: < s6’ô > A0 73 36 92 F4 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F4923663C0, 16 bytes long.
Data: <xs6’ô > 78 73 36 92 F4 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001F492366C30, 16 bytes long.
Data: <Ps6’ô > 50 73 36 92 F4 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F492366F50, 16 bytes long.
Data: <`è5’ô > 60 E8 35 92 F4 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F49235E860, 40 bytes long.
Data: <Po6’ô Ðg ”ô > 50 6F 36 92 F4 01 00 00 D0 67 01 94 F4 01 00 00
{266} normal block at 0x000001F492367130, 16 bytes long.
Data: <0s6’ô > 30 73 36 92 F4 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F492366640, 16 bytes long.
Data: < s6’ô > 08 73 36 92 F4 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001F492360D10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x000001F492366EB0, 16 bytes long.
Data: <àr6’ô > E0 72 36 92 F4 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F4923672E0, 992 bytes long.
Data: <°n6’ô 6’ô > B0 6E 36 92 F4 01 00 00 10 0D 36 92 F4 01 00 00
{98} normal block at 0x000001F492360F50, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x000001F492360190, 16 bytes long.
Data: <På5’ô > 50 E5 35 92 F4 01 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x000001F49235E550, 40 bytes long.
Data: < 6’ô P 6’ô > 90 01 36 92 F4 01 00 00 50 0F 36 92 F4 01 00 00
{75} normal block at 0x000001F492360140, 16 bytes long.
Data: < ê Ÿö > 80 EA 1C 9F F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001F49235FB50, 16 bytes long.
Data: <@é Ÿö > 40 E9 1C 9F F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001F49235F9C0, 16 bytes long.
Data: <øW Ÿö > F8 57 19 9F F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001F49235FF60, 16 bytes long.
Data: <ØW Ÿö > D8 57 19 9F F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001F49235FF10, 16 bytes long.
Data: <P Ÿö > 50 04 19 9F F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001F49235FAB0, 16 bytes long.
Data: <0 Ÿö > 30 04 19 9F F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F49235FB00, 16 bytes long.
Data: <à Ÿö > E0 02 19 9F F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F49235FCE0, 16 bytes long.
Data: < Ÿö > 10 04 19 9F F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F4923603C0, 16 bytes long.
Data: <p Ÿö > 70 04 19 9F F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F4923601E0, 16 bytes long.
Data: < À Ÿö > 18 C0 17 9F F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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