Task 38615303
| Name | hif2a_2_A33_A12_r0_4-QUICO_ATM_OpenFF_NAGL_hif2a_2-0-6-RND4509_0 |
| Workunit | 31567604 |
| Created | 17 Apr 2026, 16:48:28 UTC |
| Sent | 17 Apr 2026, 16:56:22 UTC |
| Report deadline | 22 Apr 2026, 16:56:22 UTC |
| Received | 17 Apr 2026, 17:47:17 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 619497 |
| Run time | 48 min 57 sec |
| CPU time | 44 min 9 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 6,905.16 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 380.37 MB |
| Peak swap size | 1.87 GB |
| Peak disk usage | 4.02 GB |
Stderr output
<core_client_version>7.24.1</core_client_version>
<![CDATA[
<message>
The operating system cannot run %1.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
12:57:51 (16932): wrapper (7.9.26016): starting
12:57:51 (16932): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A33_A12_0.pdb
QB_A33_A12_0.xml
QB_A33_A12.inpcrd
QB_A33_A12_input.yaml
QB_A33_A12.pdb
QB_A33_A12.prmtop
QB_A33_A12_sys.xml
run.bat
run.sh
12:57:53 (16932): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:57:53 (16932): 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
13:45:25 (16932): C:/Windows/system32/cmd.exe exited; CPU time 2649.593750
13:45:25 (16932): app exit status: 0x16
13:45:25 (16932): called boinc_finish(195)
0 bytes in 0 Free Blocks.
460 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: 36812073 bytes.
Dumping objects ->
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Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835280} normal block at 0x0000018A12FD0BD0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835269} normal block at 0x0000018A12FD16C0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835258} normal block at 0x0000018A12FD0AF0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835227} normal block at 0x0000018A1307CCD0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835216} normal block at 0x0000018A130DE200, 102 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) : {3835213} normal block at 0x0000018A11617C80, 8 bytes long.
Data: < ê Š > 00 00 EA 12 8A 01 00 00
{3834564} normal block at 0x0000018A130DE0A0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833953} normal block at 0x0000018A11618400, 8 bytes long.
Data: < Š > 80 90 16 13 8A 01 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000018A116217E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000018A11606050, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
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Data: < >b Š > 18 3E 62 11 8A 01 00 00 00 00 00 00 00 00 00 00
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{290} normal block at 0x0000018A1161C9C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x0000018A11622AF0, 16 bytes long.
Data: <È=b Š > C8 3D 62 11 8A 01 00 00 00 00 00 00 00 00 00 00
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Data: < =b Š > A0 3D 62 11 8A 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000018A11623400, 16 bytes long.
Data: <x=b Š > 78 3D 62 11 8A 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000018A11622AA0, 16 bytes long.
Data: <P=b Š > 50 3D 62 11 8A 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000018A1161EA60, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x0000018A11622A50, 16 bytes long.
Data: <XÈ` Š > 58 C8 60 11 8A 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000018A1161D200, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x0000018A116233B0, 16 bytes long.
Data: <0È` Š > 30 C8 60 11 8A 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000018A11622A00, 16 bytes long.
Data: < È` Š > 08 C8 60 11 8A 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000018A11623540, 16 bytes long.
Data: <àÇ` Š > E0 C7 60 11 8A 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000018A11623360, 16 bytes long.
Data: <¸Ç` Š > B8 C7 60 11 8A 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000018A11623310, 16 bytes long.
Data: < Ç` Š > 90 C7 60 11 8A 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000018A11622B40, 16 bytes long.
Data: <hÇ` Š > 68 C7 60 11 8A 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000018A1161CBA0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x0000018A116232C0, 16 bytes long.
Data: <@Ç` Š > 40 C7 60 11 8A 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000018A1160C740, 320 bytes long.
Data: <À2b Š  Ëa Š > C0 32 62 11 8A 01 00 00 A0 CB 61 11 8A 01 00 00
{272} normal block at 0x0000018A116229B0, 16 bytes long.
Data: <0=b Š > 30 3D 62 11 8A 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000018A11622D70, 16 bytes long.
Data: < =b Š > 08 3D 62 11 8A 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000018A1161CC00, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x0000018A11622870, 16 bytes long.
Data: <à<b Š > E0 3C 62 11 8A 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000018A1161CB40, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x0000018A11623130, 16 bytes long.
Data: <(<b Š > 28 3C 62 11 8A 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000018A11622D20, 16 bytes long.
Data: < <b Š > 00 3C 62 11 8A 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000018A11622DC0, 16 bytes long.
Data: <Ø;b Š > D8 3B 62 11 8A 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000018A116230E0, 16 bytes long.
Data: <°;b Š > B0 3B 62 11 8A 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000018A116234F0, 16 bytes long.
Data: < ;b Š > 88 3B 62 11 8A 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000018A11622960, 16 bytes long.
Data: <`;b Š > 60 3B 62 11 8A 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000018A11623270, 16 bytes long.
Data: <pæa Š > 70 E6 61 11 8A 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000018A1161E670, 40 bytes long.
Data: <p2b Š ÐÌ Š > 70 32 62 11 8A 01 00 00 D0 CC 07 13 8A 01 00 00
{258} normal block at 0x0000018A11623180, 16 bytes long.
Data: <@;b Š > 40 3B 62 11 8A 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000018A11622CD0, 16 bytes long.
Data: < ;b Š > 18 3B 62 11 8A 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000018A1161D560, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x0000018A116227D0, 16 bytes long.
Data: <ð:b Š > F0 3A 62 11 8A 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000018A11623AF0, 992 bytes long.
Data: <Ð'b Š `Õa Š > D0 27 62 11 8A 01 00 00 60 D5 61 11 8A 01 00 00
{90} normal block at 0x0000018A1161CA20, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x0000018A116185E0, 16 bytes long.
Data: <°äa Š > B0 E4 61 11 8A 01 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x0000018A1161E4B0, 40 bytes long.
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{67} normal block at 0x0000018A116184F0, 16 bytes long.
Data: < êË ö > 80 EA CB 07 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000018A11618360, 16 bytes long.
Data: <@éË ö > 40 E9 CB 07 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000018A116186D0, 16 bytes long.
Data: <øWÈ ö > F8 57 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000018A11617A00, 16 bytes long.
Data: <ØWÈ ö > D8 57 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000018A11617DC0, 16 bytes long.
Data: <P È ö > 50 04 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000018A11617C30, 16 bytes long.
Data: <0 È ö > 30 04 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000018A11618720, 16 bytes long.
Data: <à È ö > E0 02 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000018A116180E0, 16 bytes long.
Data: < È ö > 10 04 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000018A11617F50, 16 bytes long.
Data: <p È ö > 70 04 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000018A11618090, 16 bytes long.
Data: < ÀÆ ö > 18 C0 C6 07 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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