Task 38644158
| Name | shp2_A11_A13_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND3174_6 |
| Workunit | 31589644 |
| Created | 8 May 2026, 6:21:51 UTC |
| Sent | 8 May 2026, 6:21:56 UTC |
| Report deadline | 13 May 2026, 6:21:56 UTC |
| Received | 8 May 2026, 6:29:36 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 602597 |
| Run time | 6 min 10 sec |
| CPU time | 3 min 59 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 40,006.37 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 734.09 MB |
| Peak swap size | 8.67 GB |
| Peak disk usage | 2.81 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
23:23:00 (98168): wrapper (7.9.26016): starting
23:23:00 (98168): 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
23:23:02 (98168): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:23:02 (98168): 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\17\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\17\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\17\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\17\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\17\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\17\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\17\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
23:28:12 (98168): C:/Windows/system32/cmd.exe exited; CPU time 239.781250
23:28:12 (98168): app exit status: 0x16
23:28:12 (98168): 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: 6613919 bytes.
Dumping objects ->
{3835202} normal block at 0x000001C3F0E30F40, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835191} normal block at 0x000001C3F0E30BC0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835180} normal block at 0x000001C3F0E313A0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835169} normal block at 0x000001C3F0E316B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835158} normal block at 0x000001C3F0E30990, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835127} normal block at 0x000001C3F0EDBC40, 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) : {3835114} normal block at 0x000001C3EF30B2E0, 8 bytes long.
Data: < Êðà > 00 00 CA F0 C3 01 00 00
{3833963} normal block at 0x000001C3EF30B6F0, 8 bytes long.
Data: <`Ä/ïà > 60 C4 2F EF C3 01 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001C3EF2FF870, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001C3EF2FC060, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001C3EF3131E0, 16 bytes long.
Data: <ØB1ïà > D8 42 31 EF C3 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001C3EF313140, 16 bytes long.
Data: <°B1ïà > B0 42 31 EF C3 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C3EF30F280, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001C3EF313910, 16 bytes long.
Data: < B1ïà > 88 42 31 EF C3 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C3EF313190, 16 bytes long.
Data: <`B1ïà > 60 42 31 EF C3 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C3EF3136E0, 16 bytes long.
Data: <8B1ïà > 38 42 31 EF C3 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C3EF3130F0, 16 bytes long.
Data: < B1ïà > 10 42 31 EF C3 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C3EF30D250, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001C3EF3130A0, 16 bytes long.
Data: < à/ïà > 18 E0 2F EF C3 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C3EF30F220, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001C3EF313550, 16 bytes long.
Data: <ðß/ïà > F0 DF 2F EF C3 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C3EF313870, 16 bytes long.
Data: <Èß/ïà > C8 DF 2F EF C3 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C3EF312EC0, 16 bytes long.
Data: < ß/ïà > A0 DF 2F EF C3 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C3EF312E20, 16 bytes long.
Data: <xß/ïà > 78 DF 2F EF C3 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C3EF312D30, 16 bytes long.
Data: <Pß/ïà > 50 DF 2F EF C3 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C3EF313AA0, 16 bytes long.
Data: <(ß/ïà > 28 DF 2F EF C3 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C3EF30EAA0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001C3EF313280, 16 bytes long.
Data: < ß/ïà > 00 DF 2F EF C3 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C3EF2FDF00, 320 bytes long.
Data: < 21ïà  ê0ïà > 80 32 31 EF C3 01 00 00 A0 EA 30 EF C3 01 00 00
{277} normal block at 0x000001C3EF312C90, 16 bytes long.
Data: <ðA1ïà > F0 41 31 EF C3 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C3EF3132D0, 16 bytes long.
Data: <ÈA1ïà > C8 41 31 EF C3 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C3EF30EDA0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001C3EF313050, 16 bytes long.
Data: < A1ïà > A0 41 31 EF C3 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C3EF30F460, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001C3EF312DD0, 16 bytes long.
Data: <è@1ïà > E8 40 31 EF C3 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C3EF313460, 16 bytes long.
Data: <À@1ïà > C0 40 31 EF C3 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C3EF313AF0, 16 bytes long.
Data: < @1ïà > 98 40 31 EF C3 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C3EF312CE0, 16 bytes long.
Data: <p@1ïà > 70 40 31 EF C3 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C3EF313B40, 16 bytes long.
Data: <H@1ïà > 48 40 31 EF C3 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C3EF313000, 16 bytes long.
Data: < @1ïà > 20 40 31 EF C3 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C3EF312D80, 16 bytes long.
Data: < Ð0ïà > 90 D0 30 EF C3 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C3EF30D090, 40 bytes long.
Data: < -1ïà @¼íðà > 80 2D 31 EF C3 01 00 00 40 BC ED F0 C3 01 00 00
{263} normal block at 0x000001C3EF312F10, 16 bytes long.
Data: < @1ïà > 00 40 31 EF C3 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C3EF313820, 16 bytes long.
Data: <Ø?1ïà > D8 3F 31 EF C3 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C3EF30F700, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001C3EF313640, 16 bytes long.
Data: <°?1ïà > B0 3F 31 EF C3 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C3EF313FB0, 992 bytes long.
Data: <@61ïà ÷0ïà > 40 36 31 EF C3 01 00 00 00 F7 30 EF C3 01 00 00
{95} normal block at 0x000001C3EF30F520, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001C3EF30AE30, 16 bytes long.
Data: < Ð0ïà > 20 D0 30 EF C3 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001C3EF30D020, 40 bytes long.
Data: <0®0ïà õ0ïà > 30 AE 30 EF C3 01 00 00 20 F5 30 EF C3 01 00 00
{72} normal block at 0x000001C3EF30B3D0, 16 bytes long.
Data: < êšžö > 80 EA 9A 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001C3EF30B7E0, 16 bytes long.
Data: <@éšžö > 40 E9 9A 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001C3EF30B010, 16 bytes long.
Data: <øW—žö > F8 57 97 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C3EF30B600, 16 bytes long.
Data: <ØW—žö > D8 57 97 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C3EF30AFC0, 16 bytes long.
Data: <P —žö > 50 04 97 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C3EF30B650, 16 bytes long.
Data: <0 —žö > 30 04 97 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C3EF30AB60, 16 bytes long.
Data: <à —žö > E0 02 97 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C3EF30ABB0, 16 bytes long.
Data: < —žö > 10 04 97 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C3EF30B060, 16 bytes long.
Data: <p —žö > 70 04 97 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C3EF30AB10, 16 bytes long.
Data: < À•žö > 18 C0 95 9E F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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