Task 38644103
| Name | shp2_A21_A07_r0_1-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND6972_6 |
| Workunit | 31589730 |
| Created | 8 May 2026, 4:10:21 UTC |
| Sent | 8 May 2026, 4:10:25 UTC |
| Report deadline | 13 May 2026, 4:10:25 UTC |
| Received | 8 May 2026, 4:19:09 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 631724 |
| Run time | 4 min 17 sec |
| CPU time | 3 min 8 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 54,076.26 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 752.74 MB |
| Peak swap size | 13.15 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>
06:13:58 (28204): wrapper (7.9.26016): starting
06:13:58 (28204): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A07_0.pdb
QB_A21_A07_0.xml
QB_A21_A07.inpcrd
QB_A21_A07_input.yaml
QB_A21_A07.pdb
QB_A21_A07.prmtop
QB_A21_A07_sys.xml
run.bat
run.sh
06:14:00 (28204): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:14:00 (28204): 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\2\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\2\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\2\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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\2\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\2\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
06:17:16 (28204): C:/Windows/system32/cmd.exe exited; CPU time 188.640625
06:17:16 (28204): app exit status: 0x16
06:17:16 (28204): 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: 3708837 bytes.
Dumping objects ->
{3835217} normal block at 0x000001E8AB1954C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835206} normal block at 0x000001E8AB195450, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835195} normal block at 0x000001E8AB195AE0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835184} normal block at 0x000001E8AB195A70, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835173} normal block at 0x000001E8AB195A00, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835142} normal block at 0x000001E8ACEFA240, 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) : {3835129} normal block at 0x000001E8AB18ADF0, 8 bytes long.
Data: < c«è > 00 00 63 AB E8 01 00 00
{3833971} normal block at 0x000001E8AB18B980, 8 bytes long.
Data: <ÐVõ¬è > D0 56 F5 AC E8 01 00 00
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001E8AB1924C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001E8AB1865D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{301} normal block at 0x000001E8AB196270, 16 bytes long.
Data: <Ør «è > D8 72 19 AB E8 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001E8AB195FF0, 16 bytes long.
Data: <°r «è > B0 72 19 AB E8 01 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001E8AB18ECE0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{298} normal block at 0x000001E8AB196A40, 16 bytes long.
Data: < r «è > 88 72 19 AB E8 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001E8AB196360, 16 bytes long.
Data: <`r «è > 60 72 19 AB E8 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001E8AB1969A0, 16 bytes long.
Data: <8r «è > 38 72 19 AB E8 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001E8AB1968B0, 16 bytes long.
Data: < r «è > 10 72 19 AB E8 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E8AB1957D0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{293} normal block at 0x000001E8AB196B30, 16 bytes long.
Data: <(ø «è > 28 F8 17 AB E8 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E8AB18F940, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{291} normal block at 0x000001E8AB196C20, 16 bytes long.
Data: < ø «è > 00 F8 17 AB E8 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E8AB196E50, 16 bytes long.
Data: <Ø÷ «è > D8 F7 17 AB E8 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E8AB196900, 16 bytes long.
Data: <°÷ «è > B0 F7 17 AB E8 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E8AB1969F0, 16 bytes long.
Data: < ÷ «è > 88 F7 17 AB E8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E8AB196D60, 16 bytes long.
Data: <`÷ «è > 60 F7 17 AB E8 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E8AB196D10, 16 bytes long.
Data: <8÷ «è > 38 F7 17 AB E8 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E8AB18EE00, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{283} normal block at 0x000001E8AB196CC0, 16 bytes long.
Data: < ÷ «è > 10 F7 17 AB E8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E8AB17F710, 320 bytes long.
Data: <Àl «è î «è > C0 6C 19 AB E8 01 00 00 00 EE 18 AB E8 01 00 00
{281} normal block at 0x000001E8AB196180, 16 bytes long.
Data: <ðq «è > F0 71 19 AB E8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E8AB196860, 16 bytes long.
Data: <Èq «è > C8 71 19 AB E8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E8AB18F820, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{278} normal block at 0x000001E8AB196090, 16 bytes long.
Data: < q «è > A0 71 19 AB E8 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E8AB18F1C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{276} normal block at 0x000001E8AB196130, 16 bytes long.
Data: <èp «è > E8 70 19 AB E8 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E8AB1963B0, 16 bytes long.
Data: <Àp «è > C0 70 19 AB E8 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E8AB196680, 16 bytes long.
Data: < p «è > 98 70 19 AB E8 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E8AB1961D0, 16 bytes long.
Data: <pp «è > 70 70 19 AB E8 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E8AB196A90, 16 bytes long.
Data: <Hp «è > 48 70 19 AB E8 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E8AB196950, 16 bytes long.
Data: < p «è > 20 70 19 AB E8 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E8AB196BD0, 16 bytes long.
Data: < U «è > A0 55 19 AB E8 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E8AB1955A0, 40 bytes long.
Data: <Ðk «è @¢ï¬è > D0 6B 19 AB E8 01 00 00 40 A2 EF AC E8 01 00 00
{267} normal block at 0x000001E8AB196590, 16 bytes long.
Data: < p «è > 00 70 19 AB E8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E8AB196040, 16 bytes long.
Data: <Øo «è > D8 6F 19 AB E8 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E8AB18EB60, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{264} normal block at 0x000001E8AB196B80, 16 bytes long.
Data: <°o «è > B0 6F 19 AB E8 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E8AB196FB0, 992 bytes long.
Data: < k «è `ë «è > 80 6B 19 AB E8 01 00 00 60 EB 18 AB E8 01 00 00
{99} normal block at 0x000001E8AB18F580, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{98} normal block at 0x000001E8AB18B930, 16 bytes long.
Data: <Àê «è > C0 EA 17 AB E8 01 00 00 00 00 00 00 00 00 00 00
{97} normal block at 0x000001E8AB17EAC0, 40 bytes long.
Data: <0¹ «è õ «è > 30 B9 18 AB E8 01 00 00 80 F5 18 AB E8 01 00 00
{76} normal block at 0x000001E8AB18B890, 16 bytes long.
Data: < ê9Ó÷ > 80 EA 39 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001E8AB18AA80, 16 bytes long.
Data: <@é9Ó÷ > 40 E9 39 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001E8AB18B840, 16 bytes long.
Data: <øW6Ó÷ > F8 57 36 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001E8AB18B020, 16 bytes long.
Data: <ØW6Ó÷ > D8 57 36 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001E8AB18AF30, 16 bytes long.
Data: <P 6Ó÷ > 50 04 36 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001E8AB18B1B0, 16 bytes long.
Data: <0 6Ó÷ > 30 04 36 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001E8AB18B700, 16 bytes long.
Data: <à 6Ó÷ > E0 02 36 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E8AB18B250, 16 bytes long.
Data: < 6Ó÷ > 10 04 36 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E8AB18B7A0, 16 bytes long.
Data: <p 6Ó÷ > 70 04 36 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E8AB18AFD0, 16 bytes long.
Data: < À4Ó÷ > 18 C0 34 D3 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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