Task 38644046
| Name | shp2_A11_A13_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3174_3 |
| Workunit | 31589644 |
| Created | 8 May 2026, 2:02:06 UTC |
| Sent | 8 May 2026, 2:02:12 UTC |
| Report deadline | 13 May 2026, 2:02:12 UTC |
| Received | 8 May 2026, 6:00:25 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 649650 |
| Run time | 2 hours 26 min 52 sec |
| CPU time | 2 hours 26 min 52 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,154.93 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 853.34 MB |
| Peak swap size | 13.25 GB |
| Peak disk usage | 3.11 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>
22:37:00 (13300): wrapper (7.9.26016): starting
22:37:00 (13300): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A13_0.pdb
QB_A11_A13_0.xml
QB_A11_A13.inpcrd
QB_A11_A13_input.yaml
QB_A11_A13.pdb
QB_A11_A13.prmtop
QB_A11_A13_sys.xml
run.bat
run.sh
22:37:01 (13300): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:37:01 (13300): 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
00:59:57 (13300): C:/Windows/system32/cmd.exe exited; CPU time 8812.703125
00:59:57 (13300): app exit status: 0x16
00:59:57 (13300): called boinc_finish(195)
0 bytes in 0 Free Blocks.
726 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: 101453943 bytes.
Dumping objects ->
{3835567} normal block at 0x000001B274033780, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835556} normal block at 0x000001B274033710, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835545} normal block at 0x000001B274033A20, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835534} normal block at 0x000001B274033630, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835523} normal block at 0x000001B2740336A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835492} normal block at 0x000001B275CC7930, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835481} normal block at 0x000001B27401EC20, 235 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) : {3835478} normal block at 0x000001B27402CF80, 8 bytes long.
Data: < »u² > 00 00 BB 75 B2 01 00 00
{3834701} normal block at 0x000001B27401ED50, 235 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x000001B27402D2A0, 8 bytes long.
Data: <°0Õu² > B0 30 D5 75 B2 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001B274021C10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B27401E200, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x000001B274034200, 16 bytes long.
Data: < W t² > 08 57 03 74 B2 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B274034BB0, 16 bytes long.
Data: <àV t² > E0 56 03 74 B2 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001B2740301A0, 32 bytes long.
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{289} normal block at 0x000001B274034D90, 16 bytes long.
Data: <¸V t² > B8 56 03 74 B2 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B274034D40, 16 bytes long.
Data: < V t² > 90 56 03 74 B2 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001B274034B60, 16 bytes long.
Data: <hV t² > 68 56 03 74 B2 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B274034890, 16 bytes long.
Data: <@V t² > 40 56 03 74 B2 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B27401D010, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x000001B274034840, 16 bytes long.
Data: <¨ý t² > A8 FD 01 74 B2 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B274030860, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x000001B274034980, 16 bytes long.
Data: < ý t² > 80 FD 01 74 B2 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001B274034930, 16 bytes long.
Data: <Xý t² > 58 FD 01 74 B2 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B2740347F0, 16 bytes long.
Data: <0ý t² > 30 FD 01 74 B2 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B274034020, 16 bytes long.
Data: < ý t² > 08 FD 01 74 B2 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B2740347A0, 16 bytes long.
Data: <àü t² > E0 FC 01 74 B2 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B274034A20, 16 bytes long.
Data: <¸ü t² > B8 FC 01 74 B2 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B2740308C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x000001B274034CF0, 16 bytes long.
Data: < ü t² > 90 FC 01 74 B2 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B27401FC90, 320 bytes long.
Data: <ðL t² À t² > F0 4C 03 74 B2 01 00 00 C0 08 03 74 B2 01 00 00
{272} normal block at 0x000001B274034390, 16 bytes long.
Data: < V t² > 20 56 03 74 B2 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B274034B10, 16 bytes long.
Data: <øU t² > F8 55 03 74 B2 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B274030AA0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x000001B274034660, 16 bytes long.
Data: <ÐU t² > D0 55 03 74 B2 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B274030080, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x000001B2740342A0, 16 bytes long.
Data: < U t² > 18 55 03 74 B2 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B274034750, 16 bytes long.
Data: <ðT t² > F0 54 03 74 B2 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B274034F70, 16 bytes long.
Data: <ÈT t² > C8 54 03 74 B2 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B2740340C0, 16 bytes long.
Data: < T t² > A0 54 03 74 B2 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B274034700, 16 bytes long.
Data: <xT t² > 78 54 03 74 B2 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B274034C00, 16 bytes long.
Data: <PT t² > 50 54 03 74 B2 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B2740349D0, 16 bytes long.
Data: < Ð t² > 80 D0 01 74 B2 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001B27401D080, 40 bytes long.
Data: <ÐI t² 0yÌu² > D0 49 03 74 B2 01 00 00 30 79 CC 75 B2 01 00 00
{258} normal block at 0x000001B274034340, 16 bytes long.
Data: <0T t² > 30 54 03 74 B2 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001B274034AC0, 16 bytes long.
Data: < T t² > 08 54 03 74 B2 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001B2740305C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x000001B2740344D0, 16 bytes long.
Data: <àS t² > E0 53 03 74 B2 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001B2740353E0, 992 bytes long.
Data: <ÐD t² À t² > D0 44 03 74 B2 01 00 00 C0 05 03 74 B2 01 00 00
{90} normal block at 0x000001B274030560, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x000001B27402CAD0, 16 bytes long.
Data: < ñ t² > 20 F1 01 74 B2 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001B27401F120, 40 bytes long.
Data: <ÐÊ t² ` t² > D0 CA 02 74 B2 01 00 00 60 05 03 74 B2 01 00 00
{67} normal block at 0x000001B27402D250, 16 bytes long.
Data: < ê9 ö > 80 EA 39 20 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B27402CB70, 16 bytes long.
Data: <@é9 ö > 40 E9 39 20 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B27402D200, 16 bytes long.
Data: <øW6 ö > F8 57 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B27402D480, 16 bytes long.
Data: <ØW6 ö > D8 57 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B27402D520, 16 bytes long.
Data: <P 6 ö > 50 04 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B27402CA80, 16 bytes long.
Data: <0 6 ö > 30 04 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B27402D6B0, 16 bytes long.
Data: <à 6 ö > E0 02 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B27402C800, 16 bytes long.
Data: < 6 ö > 10 04 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001B27402C8A0, 16 bytes long.
Data: <p 6 ö > 70 04 36 20 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001B27402D1B0, 16 bytes long.
Data: < À4 ö > 18 C0 34 20 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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