Task 38620513
| Name | HIF2A_2_A37_A07_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a_2-4-6-RND2403_0 |
| Workunit | 31571666 |
| Created | 19 Apr 2026, 9:17:55 UTC |
| Sent | 19 Apr 2026, 9:18:04 UTC |
| Report deadline | 24 Apr 2026, 9:18:04 UTC |
| Received | 19 Apr 2026, 14:36:32 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 559474 |
| Run time | 2 hours 23 min 55 sec |
| CPU time | 2 hours 16 min 2 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 9,146.02 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 408.74 MB |
| Peak swap size | 6.42 GB |
| Peak disk usage | 2.89 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
05:11:48 (12868): wrapper (7.9.26016): starting
05:11:48 (12868): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A37_A07_0.pdb
QB_A37_A07_0.xml
QB_A37_A07.inpcrd
QB_A37_A07_input.yaml
QB_A37_A07.pdb
QB_A37_A07.prmtop
QB_A37_A07_sys.xml
run.bat
run.sh
05:11:49 (12868): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:11:49 (12868): 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 'E:\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 'E:\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 "E:\ProgramData\BOINC\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "E:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "E:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "E:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "E:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\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 "E:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "E:\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
07:34:33 (12868): C:/Windows/system32/cmd.exe exited; CPU time 8162.531250
07:34:33 (12868): app exit status: 0x16
07:34:33 (12868): 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: 137233659 bytes.
Dumping objects ->
{3835207} normal block at 0x000001D9A8390AE0, 48 bytes long.
Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{3835196} normal block at 0x000001D9A8391020, 48 bytes long.
Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{3835185} normal block at 0x000001D9A8391410, 48 bytes long.
Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835174} normal block at 0x000001D9A8391560, 48 bytes long.
Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
{3835163} normal block at 0x000001D9A8390ED0, 48 bytes long.
Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61
{3835132} normal block at 0x000001D9A8484D20, 64 bytes long.
Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {3835119} normal block at 0x000001D9A6947970, 8 bytes long.
Data: < ‘¦Ù > 00 00 91 A6 D9 01 00 00
{3833955} normal block at 0x000001D9A6947420, 8 bytes long.
Data: <Àꢦ٠> C0 EA A2 A6 D9 01 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001D9A6950E70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001D9A693D340, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x000001D9A6951F50, 16 bytes long.
Data: <¨E•¦Ù > A8 45 95 A6 D9 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001D9A6951F00, 16 bytes long.
Data: < E•¦Ù > 80 45 95 A6 D9 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D9A694DF10, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x000001D9A6952720, 16 bytes long.
Data: <XE•¦Ù > 58 45 95 A6 D9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D9A6952AE0, 16 bytes long.
Data: <0E•¦Ù > 30 45 95 A6 D9 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001D9A6952A90, 16 bytes long.
Data: < E•¦Ù > 08 45 95 A6 D9 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001D9A69526D0, 16 bytes long.
Data: <àD•¦Ù > E0 44 95 A6 D9 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D9A694C5E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x000001D9A6952360, 16 bytes long.
Data: <H •¦Ù > 48 1D 95 A6 D9 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001D9A694E4B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x000001D9A6952220, 16 bytes long.
Data: < •¦Ù > 20 1D 95 A6 D9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D9A6952180, 16 bytes long.
Data: <ø •¦Ù > F8 1C 95 A6 D9 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001D9A6952310, 16 bytes long.
Data: <Ð •¦Ù > D0 1C 95 A6 D9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D9A6952590, 16 bytes long.
Data: <¨ •¦Ù > A8 1C 95 A6 D9 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001D9A6952BD0, 16 bytes long.
Data: < •¦Ù > 80 1C 95 A6 D9 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D9A6952130, 16 bytes long.
Data: <X •¦Ù > 58 1C 95 A6 D9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D9A694E330, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x000001D9A6952A40, 16 bytes long.
Data: <0 •¦Ù > 30 1C 95 A6 D9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D9A6951C30, 320 bytes long.
Data: <@*•¦Ù 0㔦٠> 40 2A 95 A6 D9 01 00 00 30 E3 94 A6 D9 01 00 00
{273} normal block at 0x000001D9A6952900, 16 bytes long.
Data: <ÀD•¦Ù > C0 44 95 A6 D9 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D9A69528B0, 16 bytes long.
Data: < D•¦Ù > 98 44 95 A6 D9 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001D9A694DC70, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x000001D9A69520E0, 16 bytes long.
Data: <pD•¦Ù > 70 44 95 A6 D9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D9A694E5D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x000001D9A69524F0, 16 bytes long.
Data: <¸C•¦Ù > B8 43 95 A6 D9 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001D9A6952090, 16 bytes long.
Data: < C•¦Ù > 90 43 95 A6 D9 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D9A6951EB0, 16 bytes long.
Data: <hC•¦Ù > 68 43 95 A6 D9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D9A69529F0, 16 bytes long.
Data: <@C•¦Ù > 40 43 95 A6 D9 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001D9A69524A0, 16 bytes long.
Data: < C•¦Ù > 18 43 95 A6 D9 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D9A6952E00, 16 bytes long.
Data: <ðB•¦Ù > F0 42 95 A6 D9 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001D9A6952CC0, 16 bytes long.
Data: <@Ô¦Ù > 40 C3 94 A6 D9 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001D9A694C340, 40 bytes long.
Data: <À,•¦Ù MH¨Ù > C0 2C 95 A6 D9 01 00 00 20 4D 48 A8 D9 01 00 00
{259} normal block at 0x000001D9A6952DB0, 16 bytes long.
Data: <ÐB•¦Ù > D0 42 95 A6 D9 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001D9A6952D60, 16 bytes long.
Data: <¨B•¦Ù > A8 42 95 A6 D9 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001D9A694DEB0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x000001D9A6952400, 16 bytes long.
Data: < B•¦Ù > 80 42 95 A6 D9 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001D9A6954280, 992 bytes long.
Data: < $•¦Ù °Þ”¦Ù > 00 24 95 A6 D9 01 00 00 B0 DE 94 A6 D9 01 00 00
{91} normal block at 0x000001D9A694DDF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x000001D9A6947470, 16 bytes long.
Data: < Ä”¦Ù > 90 C4 94 A6 D9 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001D9A694C490, 40 bytes long.
Data: <pt”¦Ù ðÝ”¦Ù > 70 74 94 A6 D9 01 00 00 F0 DD 94 A6 D9 01 00 00
{68} normal block at 0x000001D9A69473D0, 16 bytes long.
Data: < ê$È÷ > 80 EA 24 C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D9A6947380, 16 bytes long.
Data: <@é$È÷ > 40 E9 24 C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D9A6947790, 16 bytes long.
Data: <øW!È÷ > F8 57 21 C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D9A6948280, 16 bytes long.
Data: <ØW!È÷ > D8 57 21 C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D9A6947F60, 16 bytes long.
Data: <P !È÷ > 50 04 21 C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001D9A6947650, 16 bytes long.
Data: <0 !È÷ > 30 04 21 C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001D9A6947F10, 16 bytes long.
Data: <à !È÷ > E0 02 21 C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001D9A6948230, 16 bytes long.
Data: < !È÷ > 10 04 21 C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001D9A6948190, 16 bytes long.
Data: <p !È÷ > 70 04 21 C8 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001D9A69474C0, 16 bytes long.
Data: < À È÷ > 18 C0 1F C8 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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