Task 38644647
| Name | shp2_A26_A17_r0_4-QUICO_ATM_OpenFF23_NAGL_shp2-0-6-RND4430_4 |
| Workunit | 31589763 |
| Created | 9 May 2026, 4:41:02 UTC |
| Sent | 9 May 2026, 4:41:07 UTC |
| Report deadline | 14 May 2026, 4:41:07 UTC |
| Received | 9 May 2026, 4:48:14 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 604231 |
| Run time | 4 min 35 sec |
| CPU time | 4 min 13 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 82,585.56 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 767.56 MB |
| Peak swap size | 13.33 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>
23:43:01 (18412): wrapper (7.9.26016): starting
23:43:01 (18412): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A17_0.pdb
QB_A26_A17_0.xml
QB_A26_A17.inpcrd
QB_A26_A17_input.yaml
QB_A26_A17.pdb
QB_A26_A17.prmtop
QB_A26_A17_sys.xml
run.bat
run.sh
23:43:03 (18412): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:43:03 (18412): 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 'M:\BOINC\slots\18\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 'M:\BOINC\slots\18\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 "M:\BOINC\slots\18\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "M:\BOINC\slots\18\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "M:\BOINC\slots\18\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "M:\BOINC\slots\18\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "M:\BOINC\slots\18\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\18\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 212, in _update_replica
pot = job['openmm_worker'].get_energy()
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\18\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\18\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "M:\BOINC\slots\18\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
23:47:30 (18412): C:/Windows/system32/cmd.exe exited; CPU time 253.765625
23:47:30 (18412): app exit status: 0x16
23:47:30 (18412): called boinc_finish(195)
0 bytes in 0 Free Blocks.
456 bytes in 8 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: 3993209 bytes.
Dumping objects ->
{3835618} normal block at 0x0000012BC1AD6F70, 48 bytes long.
Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835607} normal block at 0x0000012BC37A72F0, 32 bytes long.
Data: <HOME=M:\BOINC\sl> 48 4F 4D 45 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835596} normal block at 0x0000012BC37A7BF0, 32 bytes long.
Data: <TMP=M:\BOINC\slo> 54 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3835585} normal block at 0x0000012BC37A74D0, 32 bytes long.
Data: <TEMP=M:\BOINC\sl> 54 45 4D 50 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835574} normal block at 0x0000012BC37A78F0, 32 bytes long.
Data: <TMPDIR=M:\BOINC\> 54 4D 50 44 49 52 3D 4D 3A 5C 42 4F 49 4E 43 5C
{3835543} normal block at 0x0000012BC1AD7280, 48 bytes long.
Data: <PATH=M:\BOINC\sl> 50 41 54 48 3D 4D 3A 5C 42 4F 49 4E 43 5C 73 6C
{3835532} normal block at 0x0000012BC1B2EDC0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {3835529} normal block at 0x0000012BC1ACD940, 8 bytes long.
Data: < £Á+ > 00 00 A3 C1 2B 01 00 00
{3834729} normal block at 0x0000012BC1B2EC20, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833965} normal block at 0x0000012BC1ACDF30, 8 bytes long.
Data: < êºÁ+ > 00 EA BA C1 2B 01 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000012BC1AC1480, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000012BC1AC28A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x0000012BC1AD8340, 16 bytes long.
Data: <ȇ­Á+ > C8 87 AD C1 2B 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000012BC1AD7710, 16 bytes long.
Data: < ‡­Á+ > A0 87 AD C1 2B 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000012BC1ACFF00, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x0000012BC1AD8070, 16 bytes long.
Data: <x‡­Á+ > 78 87 AD C1 2B 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000012BC1AD8020, 16 bytes long.
Data: <P‡­Á+ > 50 87 AD C1 2B 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000012BC1AD7FD0, 16 bytes long.
Data: <(‡­Á+ > 28 87 AD C1 2B 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000012BC1AD7800, 16 bytes long.
Data: < ‡­Á+ > 00 87 AD C1 2B 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000012BC1AD72F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x0000012BC1AD8250, 16 bytes long.
Data: <hô«Á+ > 68 F4 AB C1 2B 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000012BC1ACF600, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x0000012BC1AD78F0, 16 bytes long.
Data: <@ô«Á+ > 40 F4 AB C1 2B 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000012BC1AD76C0, 16 bytes long.
Data: < ô«Á+ > 18 F4 AB C1 2B 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000012BC1AD74E0, 16 bytes long.
Data: <ðó«Á+ > F0 F3 AB C1 2B 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000012BC1AD81B0, 16 bytes long.
Data: <Èó«Á+ > C8 F3 AB C1 2B 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000012BC1AD7670, 16 bytes long.
Data: < ó«Á+ > A0 F3 AB C1 2B 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000012BC1AD8160, 16 bytes long.
Data: <xó«Á+ > 78 F3 AB C1 2B 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000012BC1ACFEA0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x0000012BC1AD7B20, 16 bytes long.
Data: <Pó«Á+ > 50 F3 AB C1 2B 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000012BC1ABF350, 320 bytes long.
Data: < {­Á+  þ¬Á+ > 20 7B AD C1 2B 01 00 00 A0 FE AC C1 2B 01 00 00
{278} normal block at 0x0000012BC1AD7620, 16 bytes long.
Data: <à†­Á+ > E0 86 AD C1 2B 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000012BC1AD79E0, 16 bytes long.
Data: <¸†­Á+ > B8 86 AD C1 2B 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000012BC1AD04A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x0000012BC1AD8430, 16 bytes long.
Data: < †­Á+ > 90 86 AD C1 2B 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000012BC1ACFC00, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x0000012BC1AD7E90, 16 bytes long.
Data: <Ø…­Á+ > D8 85 AD C1 2B 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000012BC1AD7F80, 16 bytes long.
Data: <°…­Á+ > B0 85 AD C1 2B 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000012BC1AD82F0, 16 bytes long.
Data: < …­Á+ > 88 85 AD C1 2B 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000012BC1AD7990, 16 bytes long.
Data: <`…­Á+ > 60 85 AD C1 2B 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000012BC1AD7DF0, 16 bytes long.
Data: <8…­Á+ > 38 85 AD C1 2B 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000012BC1AD7EE0, 16 bytes long.
Data: < …­Á+ > 10 85 AD C1 2B 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000012BC1AD7580, 16 bytes long.
Data: < o­Á+ > 00 6F AD C1 2B 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000012BC1AD6F00, 40 bytes long.
Data: < u­Á+ r­Á+ > 80 75 AD C1 2B 01 00 00 80 72 AD C1 2B 01 00 00
{264} normal block at 0x0000012BC1AD7AD0, 16 bytes long.
Data: <ð„­Á+ > F0 84 AD C1 2B 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000012BC1AD8110, 16 bytes long.
Data: <È„­Á+ > C8 84 AD C1 2B 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000012BC1ACFE40, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x0000012BC1AD75D0, 16 bytes long.
Data: < „­Á+ > A0 84 AD C1 2B 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000012BC1AD84A0, 992 bytes long.
Data: <Ðu­Á+ @þ¬Á+ > D0 75 AD C1 2B 01 00 00 40 FE AC C1 2B 01 00 00
{96} normal block at 0x0000012BC1ACFD20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x0000012BC1ACDE90, 16 bytes long.
Data: <àâ«Á+ > E0 E2 AB C1 2B 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x0000012BC1ABE2E0, 40 bytes long.
Data: < Þ¬Á+ ý¬Á+ > 90 DE AC C1 2B 01 00 00 20 FD AC C1 2B 01 00 00
{73} normal block at 0x0000012BC1ACD8A0, 16 bytes long.
Data: < ꣊÷ > 80 EA A3 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000012BC1ACE0C0, 16 bytes long.
Data: <@飊÷ > 40 E9 A3 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000012BC1ACD530, 16 bytes long.
Data: <øW Š÷ > F8 57 A0 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000012BC1ACDDA0, 16 bytes long.
Data: <ØW Š÷ > D8 57 A0 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000012BC1ACDA80, 16 bytes long.
Data: <P  Š÷ > 50 04 A0 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000012BC1ACD710, 16 bytes long.
Data: <0  Š÷ > 30 04 A0 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000012BC1ACD8F0, 16 bytes long.
Data: <à  Š÷ > E0 02 A0 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000012BC1ACDD50, 16 bytes long.
Data: <  Š÷ > 10 04 A0 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000012BC1ACDF80, 16 bytes long.
Data: <p  Š÷ > 70 04 A0 8A F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000012BC1ACD4E0, 16 bytes long.
Data: < ÀžŠ÷ > 18 C0 9E 8A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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