Task 38643691
| Name | shp2_A24_A06_r0_3-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND9102_2 |
| Workunit | 31589752 |
| Created | 7 May 2026, 17:35:21 UTC |
| Sent | 7 May 2026, 17:35:22 UTC |
| Report deadline | 12 May 2026, 17:35:22 UTC |
| Received | 7 May 2026, 17:39:59 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 648432 |
| Run time | 3 min 2 sec |
| CPU time | 1 min 38 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 16,936.62 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 761.61 MB |
| Peak swap size | 7.02 GB |
| Peak disk usage | 3.59 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>
12:36:35 (13424): wrapper (7.9.26016): starting
12:36:35 (13424): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A06_0.pdb
QB_A24_A06_0.xml
QB_A24_A06.inpcrd
QB_A24_A06_input.yaml
QB_A24_A06.pdb
QB_A24_A06.prmtop
QB_A24_A06_sys.xml
run.bat
run.sh
12:36:37 (13424): Library/usr/bin/tar.exe exited; CPU time 0.015625
12:36:37 (13424): 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\16\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\16\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\16\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\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\16\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\16\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
12:38:30 (13424): C:/Windows/system32/cmd.exe exited; CPU time 98.156250
12:38:30 (13424): app exit status: 0x16
12:38:30 (13424): 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: 2352415 bytes.
Dumping objects ->
{3835570} normal block at 0x0000029B51FC1330, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835559} normal block at 0x0000029B51FC0D10, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835548} normal block at 0x0000029B51FC0840, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835537} normal block at 0x0000029B51FC14F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835526} normal block at 0x0000029B51FC1410, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835495} normal block at 0x0000029B520BC390, 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) : {3835482} normal block at 0x0000029B5043BD50, 8 bytes long.
Data: < P› > 00 00 88 50 9B 02 00 00
{3833973} normal block at 0x0000029B5043BDA0, 8 bytes long.
Data: <PãBP› > 50 E3 42 50 9B 02 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000029B50432140, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x0000029B50432CB0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x0000029B50447A80, 16 bytes long.
Data: <X+DP› > 58 2B 44 50 9B 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000029B504474E0, 16 bytes long.
Data: <0+DP› > 30 2B 44 50 9B 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000029B50441590, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x0000029B50447BC0, 16 bytes long.
Data: < +DP› > 08 2B 44 50 9B 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000029B504476C0, 16 bytes long.
Data: <à*DP› > E0 2A 44 50 9B 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000029B504478F0, 16 bytes long.
Data: <¸*DP› > B8 2A 44 50 9B 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000029B50446FE0, 16 bytes long.
Data: < *DP› > 90 2A 44 50 9B 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000029B504432A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x0000029B504470D0, 16 bytes long.
Data: <h CP› > 68 0A 43 50 9B 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000029B50440DB0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x0000029B504478A0, 16 bytes long.
Data: <@ CP› > 40 0A 43 50 9B 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000029B50447080, 16 bytes long.
Data: < CP› > 18 0A 43 50 9B 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000029B50447B70, 16 bytes long.
Data: <ð CP› > F0 09 43 50 9B 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000029B50447C10, 16 bytes long.
Data: <È CP› > C8 09 43 50 9B 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000029B50447580, 16 bytes long.
Data: <  CP› > A0 09 43 50 9B 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000029B50447B20, 16 bytes long.
Data: <x CP› > 78 09 43 50 9B 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000029B50441530, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x0000029B50446EF0, 16 bytes long.
Data: <P CP› > 50 09 43 50 9B 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000029B50430950, 320 bytes long.
Data: <ðnDP› 0 DP› > F0 6E 44 50 9B 02 00 00 30 15 44 50 9B 02 00 00
{282} normal block at 0x0000029B50447AD0, 16 bytes long.
Data: <p*DP› > 70 2A 44 50 9B 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000029B50447620, 16 bytes long.
Data: <H*DP› > 48 2A 44 50 9B 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000029B50440C30, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x0000029B50447120, 16 bytes long.
Data: < *DP› > 20 2A 44 50 9B 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000029B50441230, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x0000029B50447D50, 16 bytes long.
Data: <h)DP› > 68 29 44 50 9B 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000029B50447490, 16 bytes long.
Data: <@)DP› > 40 29 44 50 9B 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000029B504477B0, 16 bytes long.
Data: < )DP› > 18 29 44 50 9B 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000029B50447850, 16 bytes long.
Data: <ð(DP› > F0 28 44 50 9B 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000029B50447A30, 16 bytes long.
Data: <È(DP› > C8 28 44 50 9B 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000029B50447530, 16 bytes long.
Data: < (DP› > A0 28 44 50 9B 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000029B50447CB0, 16 bytes long.
Data: < 3DP› > 10 33 44 50 9B 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000029B50443310, 40 bytes long.
Data: <°|DP› Ã R› > B0 7C 44 50 9B 02 00 00 90 C3 0B 52 9B 02 00 00
{268} normal block at 0x0000029B504479E0, 16 bytes long.
Data: < (DP› > 80 28 44 50 9B 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000029B50447350, 16 bytes long.
Data: <X(DP› > 58 28 44 50 9B 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000029B50440B10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x0000029B50447D00, 16 bytes long.
Data: <0(DP› > 30 28 44 50 9B 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000029B50442830, 992 bytes long.
Data: < }DP› DP› > 00 7D 44 50 9B 02 00 00 10 0B 44 50 9B 02 00 00
{100} normal block at 0x0000029B50440AB0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x0000029B5043C390, 16 bytes long.
Data: <P1DP› > 50 31 44 50 9B 02 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x0000029B50443150, 40 bytes long.
Data: < ÃCP› ° DP› > 90 C3 43 50 9B 02 00 00 B0 0A 44 50 9B 02 00 00
{77} normal block at 0x0000029B5043BC60, 16 bytes long.
Data: < ê“«÷ > 80 EA 93 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000029B5043BC10, 16 bytes long.
Data: <@é“«÷ > 40 E9 93 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000029B5043B760, 16 bytes long.
Data: <øW «÷ > F8 57 90 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000029B5043C160, 16 bytes long.
Data: <ØW «÷ > D8 57 90 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000029B5043BBC0, 16 bytes long.
Data: <P «÷ > 50 04 90 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000029B5043BFD0, 16 bytes long.
Data: <0 «÷ > 30 04 90 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000029B5043C110, 16 bytes long.
Data: <à «÷ > E0 02 90 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000029B5043C2A0, 16 bytes long.
Data: < «÷ > 10 04 90 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000029B5043C020, 16 bytes long.
Data: <p «÷ > 70 04 90 AB F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000029B5043B530, 16 bytes long.
Data: < ÀŽ«÷ > 18 C0 8E AB F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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