Task 38643885
| Name | shp2_A22_A05_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4115_6 |
| Workunit | 31589740 |
| Created | 7 May 2026, 22:07:11 UTC |
| Sent | 7 May 2026, 22:07:15 UTC |
| Report deadline | 12 May 2026, 22:07:15 UTC |
| Received | 7 May 2026, 23:32:28 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 645099 |
| Run time | 21 min 8 sec |
| CPU time | 21 min 6 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 5,159.58 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 746.95 MB |
| Peak swap size | 6.80 GB |
| Peak disk usage | 2.81 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>
18:08:55 (46920): wrapper (7.9.26016): starting
18:08:55 (46920): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A22_A05_0.pdb
QB_A22_A05_0.xml
QB_A22_A05.inpcrd
QB_A22_A05_input.yaml
QB_A22_A05.pdb
QB_A22_A05.prmtop
QB_A22_A05_sys.xml
run.bat
run.sh
18:08:57 (46920): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:08:57 (46920): 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\1\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\1\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835100} normal block at 0x00000195CD1C7490, 8 bytes long.
Data: < > 00 00 19 CD 95 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x00000195CD1FA420, 1080 bytes long.
Data: < U > E4 55 00 00 CD CD CD CD A0 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000195CD1CD780, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:09:38 (27788): wrapper (7.9.26016): starting
19:09:38 (27788): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\1\tmp already exists.
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\1\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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\1\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\1\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
19:30:45 (27788): C:/Windows/system32/cmd.exe exited; CPU time 1266.640625
19:30:45 (27788): app exit status: 0x16
19:30:45 (27788): 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: 25092382 bytes.
Dumping objects ->
{1537} normal block at 0x000001FABEE0B7E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1526} normal block at 0x000001FABEE0BE70, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1515} normal block at 0x000001FABEE0BD20, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1504} normal block at 0x000001FABEE0BEE0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1493} normal block at 0x000001FABEE0BBD0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1462} normal block at 0x000001FABEDFB120, 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) : {1449} normal block at 0x000001FABEE116A0, 8 bytes long.
Data: < > 00 00 DC BE FA 01 00 00
{302} normal block at 0x000001FABEE11FB0, 8 bytes long.
Data: <`< > 60 3C E1 BE FA 01 00 00
{293} normal block at 0x000001FABEE0CCA0, 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 0x000001FABEE11650, 16 bytes long.
Data: <h; > 68 3B E1 BE FA 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001FABEE11970, 16 bytes long.
Data: <@; > 40 3B E1 BE FA 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001FABEE0DA50, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x000001FABEE11B00, 16 bytes long.
Data: < ; > 18 3B E1 BE FA 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001FABEE115B0, 16 bytes long.
Data: < : > F0 3A E1 BE FA 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001FABEE12140, 16 bytes long.
Data: < : > C8 3A E1 BE FA 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001FABEE123C0, 16 bytes long.
Data: < : > A0 3A E1 BE FA 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001FABEE0BA80, 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 0x000001FABEE12000, 16 bytes long.
Data: < ^ > 88 5E DF BE FA 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001FABEE0DC90, 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 0x000001FABEE11510, 16 bytes long.
Data: <`^ > 60 5E DF BE FA 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001FABEE11BF0, 16 bytes long.
Data: <8^ > 38 5E DF BE FA 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001FABEE12370, 16 bytes long.
Data: < ^ > 10 5E DF BE FA 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001FABEE12320, 16 bytes long.
Data: < ] > E8 5D DF BE FA 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001FABEE11C40, 16 bytes long.
Data: < ] > C0 5D DF BE FA 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001FABEE120F0, 16 bytes long.
Data: < ] > 98 5D DF BE FA 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001FABEE0D7B0, 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 0x000001FABEE11F10, 16 bytes long.
Data: <p] > 70 5D DF BE FA 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001FABEDF5D70, 320 bytes long.
Data: < > 10 1F E1 BE FA 01 00 00 B0 D7 E0 BE FA 01 00 00
{272} normal block at 0x000001FABEE114C0, 16 bytes long.
Data: < : > 80 3A E1 BE FA 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001FABEE11600, 16 bytes long.
Data: <X: > 58 3A E1 BE FA 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001FABEE0D4B0, 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 0x000001FABEE11E70, 16 bytes long.
Data: <0: > 30 3A E1 BE FA 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001FABEE0CD90, 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 0x000001FABEE11E20, 16 bytes long.
Data: <x9 > 78 39 E1 BE FA 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001FABEE122D0, 16 bytes long.
Data: <P9 > 50 39 E1 BE FA 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001FABEE118D0, 16 bytes long.
Data: <(9 > 28 39 E1 BE FA 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001FABEE11560, 16 bytes long.
Data: < 9 > 00 39 E1 BE FA 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001FABEE11DD0, 16 bytes long.
Data: < 8 > D8 38 E1 BE FA 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001FABEE11D30, 16 bytes long.
Data: < 8 > B0 38 E1 BE FA 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001FABEE11AB0, 16 bytes long.
Data: < > B0 BC E0 BE FA 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001FABEE0BCB0, 40 bytes long.
Data: < > B0 1A E1 BE FA 01 00 00 20 B1 DF BE FA 01 00 00
{258} normal block at 0x000001FABEE12230, 16 bytes long.
Data: < 8 > 90 38 E1 BE FA 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001FABEE11F60, 16 bytes long.
Data: <h8 > 68 38 E1 BE FA 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001FABEE0D8D0, 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 0x000001FABEE12190, 16 bytes long.
Data: <@8 > 40 38 E1 BE FA 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001FABEE13840, 992 bytes long.
Data: < ! > 90 21 E1 BE FA 01 00 00 D0 D8 E0 BE FA 01 00 00
{90} normal block at 0x000001FABEE0D5D0, 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 0x000001FABEE073A0, 16 bytes long.
Data: < > 10 BA E0 BE FA 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x000001FABEE0BA10, 40 bytes long.
Data: < s > A0 73 E0 BE FA 01 00 00 D0 D5 E0 BE FA 01 00 00
{67} normal block at 0x000001FABEE06770, 16 bytes long.
Data: < z$ > 80 EA 7A 24 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001FABEE06FE0, 16 bytes long.
Data: <@ z$ > 40 E9 7A 24 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001FABEE07670, 16 bytes long.
Data: < Ww$ > F8 57 77 24 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001FABEE06F90, 16 bytes long.
Data: < Ww$ > D8 57 77 24 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001FABEE07210, 16 bytes long.
Data: <P w$ > 50 04 77 24 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001FABEE06AE0, 16 bytes long.
Data: <0 w$ > 30 04 77 24 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001FABEE06F40, 16 bytes long.
Data: < w$ > E0 02 77 24 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001FABEE06BD0, 16 bytes long.
Data: < w$ > 10 04 77 24 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001FABEE06E50, 16 bytes long.
Data: <p w$ > 70 04 77 24 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001FABEE06E00, 16 bytes long.
Data: < u$ > 18 C0 75 24 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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