Task 38644062
| Name | shp2_A12_A02_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND7838_5 |
| Workunit | 31589649 |
| Created | 8 May 2026, 2:30:27 UTC |
| Sent | 8 May 2026, 2:30:37 UTC |
| Report deadline | 13 May 2026, 2:30:37 UTC |
| Received | 8 May 2026, 9:29:43 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 579678 |
| Run time | 6 hours 6 min 1 sec |
| CPU time | 6 hours 6 min 1 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 29,329.60 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 867.60 MB |
| Peak swap size | 7.43 GB |
| Peak disk usage | 3.12 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>
21:31:47 (19420): wrapper (7.9.26016): starting
21:31:47 (19420): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A02_0.pdb
QB_A12_A02_0.xml
QB_A12_A02.inpcrd
QB_A12_A02_input.yaml
QB_A12_A02.pdb
QB_A12_A02.prmtop
QB_A12_A02_sys.xml
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835230} normal block at 0x000002D7C24CD7A0, 8 bytes long.
Data: < > 00 00 A1 C2 D7 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833950} normal block at 0x000002D7C24BD8A0, 1080 bytes long.
Data: <TD @ > 54 44 00 00 CD CD CD CD 40 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002D7C24C0F10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
22:29:21 (5144): wrapper (7.9.26016): starting
22:29:21 (5144): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A02_0.pdb
QB_A12_A02_0.xml
QB_A12_A02.inpcrd
QB_A12_A02_input.yaml
QB_A12_A02.pdb
QB_A12_A02.prmtop
QB_A12_A02_sys.xml
run.bat
run.sh
22:29:30 (5144): Library/usr/bin/tar.exe exited; CPU time 0.015625
22:29:30 (5144): 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\10\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\10\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\10\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\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\10\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\10\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
04:27:53 (5144): C:/Windows/system32/cmd.exe exited; CPU time 21961.328125
04:27:53 (5144): app exit status: 0x16
04:27:53 (5144): called boinc_finish(195)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 333880297 bytes.
Dumping objects ->
{1667} normal block at 0x000002B9B49D4F70, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1656} normal block at 0x000002B9B49D50C0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1645} normal block at 0x000002B9B49D4D40, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1634} normal block at 0x000002B9B49D5130, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1623} normal block at 0x000002B9B49D4FE0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1592} normal block at 0x000002B9B49BF440, 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) : {1579} normal block at 0x000002B9B49D6510, 8 bytes long.
Data: < > 00 00 EC B4 B9 02 00 00
{300} normal block at 0x000002B9B49D6650, 8 bytes long.
Data: < l > C0 6C 9D B4 B9 02 00 00
{292} normal block at 0x000002B9B49C1EA0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x000002B9B49D5F70, 16 bytes long.
Data: < k > C8 6B 9D B4 B9 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002B9B49D5BB0, 16 bytes long.
Data: < k > A0 6B 9D B4 B9 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002B9B49CFAD0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x000002B9B49D6600, 16 bytes long.
Data: <xk > 78 6B 9D B4 B9 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002B9B49D5980, 16 bytes long.
Data: <Pk > 50 6B 9D B4 B9 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002B9B49D5A20, 16 bytes long.
Data: <(k > 28 6B 9D B4 B9 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002B9B49D5CA0, 16 bytes long.
Data: < k > 00 6B 9D B4 B9 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002B9B49D51A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x000002B9B49D5E30, 16 bytes long.
Data: < > D8 08 9C B4 B9 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002B9B49CFA10, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x000002B9B49D5930, 16 bytes long.
Data: < > B0 08 9C B4 B9 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002B9B49D6420, 16 bytes long.
Data: < > 88 08 9C B4 B9 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002B9B49D6830, 16 bytes long.
Data: <` > 60 08 9C B4 B9 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002B9B49D58E0, 16 bytes long.
Data: <8 > 38 08 9C B4 B9 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002B9B49D6790, 16 bytes long.
Data: < > 10 08 9C B4 B9 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002B9B49D5C00, 16 bytes long.
Data: < > E8 07 9C B4 B9 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002B9B49CFF50, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x000002B9B49D64C0, 16 bytes long.
Data: < > C0 07 9C B4 B9 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002B9B49C07C0, 320 bytes long.
Data: < d P > C0 64 9D B4 B9 02 00 00 50 FF 9C B4 B9 02 00 00
{271} normal block at 0x000002B9B49D5B60, 16 bytes long.
Data: < j > E0 6A 9D B4 B9 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002B9B49D63D0, 16 bytes long.
Data: < j > B8 6A 9D B4 B9 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002B9B49CF650, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x000002B9B49D5C50, 16 bytes long.
Data: < j > 90 6A 9D B4 B9 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002B9B49CF5F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x000002B9B49D6380, 16 bytes long.
Data: < i > D8 69 9D B4 B9 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002B9B49D6330, 16 bytes long.
Data: < i > B0 69 9D B4 B9 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002B9B49D62E0, 16 bytes long.
Data: < i > 88 69 9D B4 B9 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002B9B49D60B0, 16 bytes long.
Data: <`i > 60 69 9D B4 B9 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002B9B49D6290, 16 bytes long.
Data: <8i > 38 69 9D B4 B9 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002B9B49D65B0, 16 bytes long.
Data: < i > 10 69 9D B4 B9 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002B9B49D5B10, 16 bytes long.
Data: < N > 90 4E 9D B4 B9 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002B9B49D4E90, 40 bytes long.
Data: < [ @ > 10 5B 9D B4 B9 02 00 00 40 F4 9B B4 B9 02 00 00
{257} normal block at 0x000002B9B49D66A0, 16 bytes long.
Data: < h > F0 68 9D B4 B9 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002B9B49D5D90, 16 bytes long.
Data: < h > C8 68 9D B4 B9 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002B9B49D00D0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x000002B9B49D66F0, 16 bytes long.
Data: < h > A0 68 9D B4 B9 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000002B9B49D68A0, 992 bytes long.
Data: < f > F0 66 9D B4 B9 02 00 00 D0 00 9D B4 B9 02 00 00
{89} normal block at 0x000002B9B49CF770, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000002B9B49CE0E0, 16 bytes long.
Data: < > 20 C8 9B B4 B9 02 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x000002B9B49BC820, 40 bytes long.
Data: < p > E0 E0 9C B4 B9 02 00 00 70 F7 9C B4 B9 02 00 00
{66} normal block at 0x000002B9B49CE130, 16 bytes long.
Data: < m > 80 EA 6D C1 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002B9B49CDC80, 16 bytes long.
Data: <@ m > 40 E9 6D C1 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002B9B49CD7D0, 16 bytes long.
Data: < Wj > F8 57 6A C1 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002B9B49CDE10, 16 bytes long.
Data: < Wj > D8 57 6A C1 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002B9B49CD640, 16 bytes long.
Data: <P j > 50 04 6A C1 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002B9B49CD730, 16 bytes long.
Data: <0 j > 30 04 6A C1 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002B9B49CDFA0, 16 bytes long.
Data: < j > E0 02 6A C1 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002B9B49CD500, 16 bytes long.
Data: < j > 10 04 6A C1 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002B9B49CD9B0, 16 bytes long.
Data: <p j > 70 04 6A C1 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002B9B49CD960, 16 bytes long.
Data: < h > 18 C0 68 C1 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra