Task 38635320
| Name | shp2_A03_A13_r0_5-QUICO_ATM_GAFF2_NAGL_shp2-0-6-RND2939_0 |
| Workunit | 31583782 |
| Created | 28 Apr 2026, 13:07:20 UTC |
| Sent | 28 Apr 2026, 13:09:59 UTC |
| Report deadline | 3 May 2026, 13:09:59 UTC |
| Received | 28 Apr 2026, 23:58:53 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 506008 |
| Run time | 10 hours 41 min 31 sec |
| CPU time | 10 hours 5 min 36 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,572.74 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 617.48 MB |
| Peak swap size | 3.19 GB |
| Peak disk usage | 3.99 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<message>
The operating system cannot run (null).
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
14:21:21 (14160): wrapper (7.9.26016): starting
14:21:21 (14160): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A13_0.pdb
QB_A03_A13_0.xml
QB_A03_A13.inpcrd
QB_A03_A13_input.yaml
QB_A03_A13.pdb
QB_A03_A13.prmtop
QB_A03_A13_sys.xml
run.bat
run.sh
14:21:28 (14160): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:21:28 (14160): 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\0\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\0\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\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
rx.scheduleJobs()
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
self.transport.ProcessJobQueue(min_time,cycle_time)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
self.isDone(repl,0)
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
retcode = self._update_replica(job)
^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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\0\Lib\site-packages\atom_openmm\ommworker.py", line 451, in get_energy
return self._worker_getenergy()
^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 400, in _worker_getenergy
state = self.simulation.context.getState(getEnergy = True)
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
File "C:\ProgramData\BOINC\slots\0\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
00:57:24 (14160): C:/Windows/system32/cmd.exe exited; CPU time 36336.234375
00:57:24 (14160): app exit status: 0x16
00:57:24 (14160): called boinc_finish(195)
0 bytes in 0 Free Blocks.
426 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: 692142960 bytes.
Dumping objects ->
{3835257} normal block at 0x000002A19558FD50, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835246} normal block at 0x000002A193A5E6A0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835235} normal block at 0x000002A193A5E550, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835224} normal block at 0x000002A193A5EBE0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835213} normal block at 0x000002A193A5EB70, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835182} normal block at 0x000002A1955BBED0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835171} normal block at 0x000002A1955BD780, 85 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) : {3835168} normal block at 0x000002A193A5AF60, 8 bytes long.
Data: < ¢“¡ > 00 00 A2 93 A1 02 00 00
{3834547} normal block at 0x000002A1955BD280, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833943} normal block at 0x000002A193A5BC30, 8 bytes long.
Data: < e•¡ > 90 8D 65 95 A1 02 00 00
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000002A193A4F2A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002A193A4C210, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{287} normal block at 0x000002A193A63C10, 16 bytes long.
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{286} normal block at 0x000002A193A63A80, 16 bytes long.
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{285} normal block at 0x000002A193A5F8F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{284} normal block at 0x000002A193A63CB0, 16 bytes long.
Data: <hG¦“¡ > 68 47 A6 93 A1 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002A193A63990, 16 bytes long.
Data: <@G¦“¡ > 40 47 A6 93 A1 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002A193A63DF0, 16 bytes long.
Data: < G¦“¡ > 18 47 A6 93 A1 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002A193A63490, 16 bytes long.
Data: <ðF¦“¡ > F0 46 A6 93 A1 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002A193A5E4E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{279} normal block at 0x000002A193A63940, 16 bytes long.
Data: <¸µ¤“¡ > B8 B5 A4 93 A1 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002A193A5F050, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{277} normal block at 0x000002A193A63850, 16 bytes long.
Data: < µ¤“¡ > 90 B5 A4 93 A1 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002A193A638F0, 16 bytes long.
Data: <hµ¤“¡ > 68 B5 A4 93 A1 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002A193A63350, 16 bytes long.
Data: <@µ¤“¡ > 40 B5 A4 93 A1 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002A193A63F80, 16 bytes long.
Data: < µ¤“¡ > 18 B5 A4 93 A1 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002A193A63F30, 16 bytes long.
Data: <𴤓¡ > F0 B4 A4 93 A1 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002A193A638A0, 16 bytes long.
Data: <È´¤“¡ > C8 B4 A4 93 A1 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002A193A5FE30, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{269} normal block at 0x000002A193A63EE0, 16 bytes long.
Data: < ´¤“¡ > A0 B4 A4 93 A1 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002A193A4B4A0, 320 bytes long.
Data: <à>¦“¡ 0þ¥“¡ > E0 3E A6 93 A1 02 00 00 30 FE A5 93 A1 02 00 00
{267} normal block at 0x000002A193A637B0, 16 bytes long.
Data: <ÐF¦“¡ > D0 46 A6 93 A1 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002A193A63210, 16 bytes long.
Data: <¨F¦“¡ > A8 46 A6 93 A1 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002A193A5F650, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{264} normal block at 0x000002A193A63A30, 16 bytes long.
Data: < F¦“¡ > 80 46 A6 93 A1 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002A193A5F0B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{262} normal block at 0x000002A193A63120, 16 bytes long.
Data: <ÈE¦“¡ > C8 45 A6 93 A1 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002A193A633A0, 16 bytes long.
Data: < E¦“¡ > A0 45 A6 93 A1 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002A193A63FD0, 16 bytes long.
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{259} normal block at 0x000002A193A63E40, 16 bytes long.
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{258} normal block at 0x000002A193A63DA0, 16 bytes long.
Data: <(E¦“¡ > 28 45 A6 93 A1 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002A193A633F0, 16 bytes long.
Data: < E¦“¡ > 00 45 A6 93 A1 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000002A193A63170, 16 bytes long.
Data: < 祓¡ > 80 E7 A5 93 A1 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000002A193A5E780, 40 bytes long.
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{253} normal block at 0x000002A193A64020, 16 bytes long.
Data: <àD¦“¡ > E0 44 A6 93 A1 02 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000002A193A63300, 16 bytes long.
Data: <¸D¦“¡ > B8 44 A6 93 A1 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000002A193A5F890, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{250} normal block at 0x000002A193A63BC0, 16 bytes long.
Data: < D¦“¡ > 90 44 A6 93 A1 02 00 00 00 00 00 00 00 00 00 00
{249} normal block at 0x000002A193A64490, 992 bytes long.
Data: <À;¦“¡ ø¥“¡ > C0 3B A6 93 A1 02 00 00 90 F8 A5 93 A1 02 00 00
{85} normal block at 0x000002A193A5F3B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{84} normal block at 0x000002A193A5B2D0, 16 bytes long.
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{83} normal block at 0x000002A193A5E9B0, 40 bytes long.
Data: <в¥“¡ °ó¥“¡ > D0 B2 A5 93 A1 02 00 00 B0 F3 A5 93 A1 02 00 00
{62} normal block at 0x000002A193A5BAA0, 16 bytes long.
Data: < êjÙ÷ > 80 EA 6A D9 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002A193A5B280, 16 bytes long.
Data: <@éjÙ÷ > 40 E9 6A D9 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002A193A5AD80, 16 bytes long.
Data: <øWgÙ÷ > F8 57 67 D9 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002A193A5B960, 16 bytes long.
Data: <ØWgÙ÷ > D8 57 67 D9 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002A193A5B910, 16 bytes long.
Data: <P gÙ÷ > 50 04 67 D9 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002A193A5BBE0, 16 bytes long.
Data: <0 gÙ÷ > 30 04 67 D9 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000002A193A5BB90, 16 bytes long.
Data: <à gÙ÷ > E0 02 67 D9 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000002A193A5BA50, 16 bytes long.
Data: < gÙ÷ > 10 04 67 D9 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000002A193A5B8C0, 16 bytes long.
Data: <p gÙ÷ > 70 04 67 D9 F7 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x000002A193A5B9B0, 16 bytes long.
Data: < ÀeÙ÷ > 18 C0 65 D9 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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