Task 38643230
| Name | shp2_A09_A08_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND5446_2 |
| Workunit | 31589636 |
| Created | 7 May 2026, 11:22:22 UTC |
| Sent | 7 May 2026, 11:22:27 UTC |
| Report deadline | 12 May 2026, 11:22:27 UTC |
| Received | 7 May 2026, 11:51:05 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 650375 |
| Run time | 10 min 54 sec |
| CPU time | 10 min 5 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 2,855.83 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 960.45 MB |
| Peak swap size | 9.99 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>7.22.2</core_client_version>
<![CDATA[
<message>
The operating system cannot run %1.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
04:39:20 (56744): wrapper (7.9.26016): starting
04:39:20 (56744): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A08_0.pdb
QB_A09_A08_0.xml
QB_A09_A08.inpcrd
QB_A09_A08_input.yaml
QB_A09_A08.pdb
QB_A09_A08.prmtop
QB_A09_A08_sys.xml
run.bat
run.sh
04:39:21 (56744): Library/usr/bin/tar.exe exited; CPU time 0.015625
04:39:21 (56744): 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\14\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\14\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\14\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\14\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\14\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\14\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\14\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
04:49:41 (56744): C:/Windows/system32/cmd.exe exited; CPU time 605.000000
04:49:41 (56744): app exit status: 0x16
04:49:41 (56744): 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: 22352201 bytes.
Dumping objects ->
{3835523} normal block at 0x00000168F4F87D70, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835512} normal block at 0x00000168F4F87360, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835501} normal block at 0x00000168F4F87830, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835490} normal block at 0x00000168F31501F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835479} normal block at 0x00000168F3150650, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835448} normal block at 0x00000168F4F38C00, 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) : {3835435} normal block at 0x00000168F314DB80, 8 bytes long.
Data: < qóh > 00 00 71 F3 68 01 00 00
{3833965} normal block at 0x00000168F314D8B0, 8 bytes long.
Data: <@ªôôh > 40 AA F4 F4 68 01 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000168F3141920, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x00000168F313ED30, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x00000168F3155790, 16 bytes long.
Data: <Èe óh > C8 65 15 F3 68 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000168F31552E0, 16 bytes long.
Data: < e óh > A0 65 15 F3 68 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000168F31515F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x00000168F3155CE0, 16 bytes long.
Data: <xe óh > 78 65 15 F3 68 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000168F3155650, 16 bytes long.
Data: <Pe óh > 50 65 15 F3 68 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000168F3155330, 16 bytes long.
Data: <(e óh > 28 65 15 F3 68 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000168F3155FB0, 16 bytes long.
Data: < e óh > 00 65 15 F3 68 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000168F3150730, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x00000168F3155920, 16 bytes long.
Data: <h óh > 68 15 14 F3 68 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000168F3151590, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x00000168F3156140, 16 bytes long.
Data: <@ óh > 40 15 14 F3 68 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000168F31560F0, 16 bytes long.
Data: < óh > 18 15 14 F3 68 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000168F3155F10, 16 bytes long.
Data: <ð óh > F0 14 14 F3 68 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000168F31554C0, 16 bytes long.
Data: <È óh > C8 14 14 F3 68 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000168F3155DD0, 16 bytes long.
Data: <  óh > A0 14 14 F3 68 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000168F3156050, 16 bytes long.
Data: <x óh > 78 14 14 F3 68 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000168F3150F90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x00000168F3156000, 16 bytes long.
Data: <P óh > 50 14 14 F3 68 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000168F3141450, 320 bytes long.
Data: < ` óh óh > 00 60 15 F3 68 01 00 00 90 0F 15 F3 68 01 00 00
{278} normal block at 0x00000168F31559C0, 16 bytes long.
Data: <àd óh > E0 64 15 F3 68 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000168F31553D0, 16 bytes long.
Data: <¸d óh > B8 64 15 F3 68 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000168F31514D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x00000168F3155BF0, 16 bytes long.
Data: < d óh > 90 64 15 F3 68 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000168F3150DB0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x00000168F3155EC0, 16 bytes long.
Data: <Øc óh > D8 63 15 F3 68 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000168F3155600, 16 bytes long.
Data: <°c óh > B0 63 15 F3 68 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000168F3155A60, 16 bytes long.
Data: < c óh > 88 63 15 F3 68 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000168F3155C90, 16 bytes long.
Data: <`c óh > 60 63 15 F3 68 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000168F31556F0, 16 bytes long.
Data: <8c óh > 38 63 15 F3 68 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000168F3155830, 16 bytes long.
Data: < c óh > 10 63 15 F3 68 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000168F31558D0, 16 bytes long.
Data: <0 óh > 30 00 15 F3 68 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000168F3150030, 40 bytes long.
Data: <ÐX óh Œóôh > D0 58 15 F3 68 01 00 00 00 8C F3 F4 68 01 00 00
{264} normal block at 0x00000168F3155D30, 16 bytes long.
Data: <ðb óh > F0 62 15 F3 68 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000168F3155C40, 16 bytes long.
Data: <Èb óh > C8 62 15 F3 68 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000168F3150A50, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x00000168F3155AB0, 16 bytes long.
Data: < b óh > A0 62 15 F3 68 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000168F31562A0, 992 bytes long.
Data: <°Z óh P óh > B0 5A 15 F3 68 01 00 00 50 0A 15 F3 68 01 00 00
{96} normal block at 0x00000168F3150ED0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x00000168F314D720, 16 bytes long.
Data: <` óh > 60 02 15 F3 68 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x00000168F3150260, 40 bytes long.
Data: < × óh Ð óh > 20 D7 14 F3 68 01 00 00 D0 0E 15 F3 68 01 00 00
{73} normal block at 0x00000168F314D130, 16 bytes long.
Data: < ê!Ò÷ > 80 EA 21 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000168F314DCC0, 16 bytes long.
Data: <@é!Ò÷ > 40 E9 21 D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000168F314D770, 16 bytes long.
Data: <øW Ò÷ > F8 57 1E D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000168F314DD10, 16 bytes long.
Data: <ØW Ò÷ > D8 57 1E D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000168F314D090, 16 bytes long.
Data: <P Ò÷ > 50 04 1E D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000168F314DDB0, 16 bytes long.
Data: <0 Ò÷ > 30 04 1E D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000168F314D0E0, 16 bytes long.
Data: <à Ò÷ > E0 02 1E D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000168F314DAE0, 16 bytes long.
Data: < Ò÷ > 10 04 1E D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000168F314D680, 16 bytes long.
Data: <p Ò÷ > 70 04 1E D2 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000168F314D950, 16 bytes long.
Data: < À Ò÷ > 18 C0 1C D2 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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