Task 38608095
| Name | hif2a_A14_A05_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND3749_0 |
| Workunit | 31561514 |
| Created | 14 Apr 2026, 15:07:43 UTC |
| Sent | 14 Apr 2026, 15:35:18 UTC |
| Report deadline | 19 Apr 2026, 15:35:18 UTC |
| Received | 14 Apr 2026, 23:51:48 UTC |
| Server state | Over |
| Outcome | Computation error |
| Client state | Compute error |
| Exit status | 195 (0x000000C3) EXIT_CHILD_FAILED |
| Computer ID | 643627 |
| Run time | 56 min 27 sec |
| CPU time | 52 min 33 sec |
| Validate state | Invalid |
| Credit | 0.00 |
| Device peak FLOPS | 83,076.53 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 481.67 MB |
| Peak swap size | 12.79 GB |
| Peak disk usage | 2.88 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run z2��.
(0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
17:49:49 (28988): wrapper (7.9.26016): starting
17:49:49 (28988): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A05_0.pdb
QB_A14_A05_0.xml
QB_A14_A05.inpcrd
QB_A14_A05_input.yaml
QB_A14_A05.pdb
QB_A14_A05.prmtop
QB_A14_A05_sys.xml
run.bat
run.sh
17:49:50 (28988): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:49:50 (28988): 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
18:45:32 (28988): C:/Windows/system32/cmd.exe exited; CPU time 3153.078125
18:45:32 (28988): app exit status: 0x16
18:45:32 (28988): 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: 59188687 bytes.
Dumping objects ->
{3835495} normal block at 0x00000292CD5D49A0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835484} normal block at 0x00000292CD5D4930, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835473} normal block at 0x00000292CD5D48C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835462} normal block at 0x00000292CD5D4850, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835451} normal block at 0x00000292CD5D4A10, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835420} normal block at 0x00000292CF428600, 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) : {3835407} normal block at 0x00000292CD5CDCD0, 8 bytes long.
Data: < ÅÍ’ > 00 00 C5 CD 92 02 00 00
{3833967} normal block at 0x00000292CD5CDFF0, 8 bytes long.
Data: <Pë3Ï’ > 50 EB 33 CF 92 02 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x00000292CD5C0D70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x00000292CD5C01C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x00000292CD5D5E60, 16 bytes long.
Data: <øg]Í’ > F8 67 5D CD 92 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000292CD5D5A50, 16 bytes long.
Data: <Ðg]Í’ > D0 67 5D CD 92 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000292CD5CFE50, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x00000292CD5D6090, 16 bytes long.
Data: <¨g]Í’ > A8 67 5D CD 92 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000292CD5D5A00, 16 bytes long.
Data: < g]Í’ > 80 67 5D CD 92 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000292CD5D5550, 16 bytes long.
Data: <Xg]Í’ > 58 67 5D CD 92 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000292CD5D59B0, 16 bytes long.
Data: <0g]Í’ > 30 67 5D CD 92 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000292CD5D4CB0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x00000292CD5D5460, 16 bytes long.
Data: <¸D]Í’ > B8 44 5D CD 92 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000292CD5CF9D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x00000292CD5D5500, 16 bytes long.
Data: < D]Í’ > 90 44 5D CD 92 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000292CD5D5FF0, 16 bytes long.
Data: <hD]Í’ > 68 44 5D CD 92 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000292CD5D5B40, 16 bytes long.
Data: <@D]Í’ > 40 44 5D CD 92 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000292CD5D56E0, 16 bytes long.
Data: < D]Í’ > 18 44 5D CD 92 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000292CD5D5640, 16 bytes long.
Data: <ðC]Í’ > F0 43 5D CD 92 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000292CD5D5280, 16 bytes long.
Data: <ÈC]Í’ > C8 43 5D CD 92 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000292CD5CF490, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x00000292CD5D5780, 16 bytes long.
Data: < C]Í’ > A0 43 5D CD 92 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000292CD5D43A0, 320 bytes long.
Data: < W]Í’ ô\Í’ > 80 57 5D CD 92 02 00 00 90 F4 5C CD 92 02 00 00
{279} normal block at 0x00000292CD5D60E0, 16 bytes long.
Data: < g]Í’ > 10 67 5D CD 92 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000292CD5D5690, 16 bytes long.
Data: <èf]Í’ > E8 66 5D CD 92 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000292CD5CFD90, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x00000292CD5D5AA0, 16 bytes long.
Data: <Àf]Í’ > C0 66 5D CD 92 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000292CD5CFDF0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x00000292CD5D5820, 16 bytes long.
Data: < f]Í’ > 08 66 5D CD 92 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000292CD5D5960, 16 bytes long.
Data: <àe]Í’ > E0 65 5D CD 92 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000292CD5D55F0, 16 bytes long.
Data: <¸e]Í’ > B8 65 5D CD 92 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000292CD5D5FA0, 16 bytes long.
Data: < e]Í’ > 90 65 5D CD 92 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000292CD5D5410, 16 bytes long.
Data: <he]Í’ > 68 65 5D CD 92 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000292CD5D5730, 16 bytes long.
Data: <@e]Í’ > 40 65 5D CD 92 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000292CD5D55A0, 16 bytes long.
Data: <ÐK]Í’ > D0 4B 5D CD 92 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000292CD5D4BD0, 40 bytes long.
Data: < U]Í’ †BÏ’ > A0 55 5D CD 92 02 00 00 00 86 42 CF 92 02 00 00
{265} normal block at 0x00000292CD5D5E10, 16 bytes long.
Data: < e]Í’ > 20 65 5D CD 92 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000292CD5D5C80, 16 bytes long.
Data: <ød]Í’ > F8 64 5D CD 92 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000292CD5CF430, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x00000292CD5D5EB0, 16 bytes long.
Data: <Ðd]Í’ > D0 64 5D CD 92 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000292CD5D64D0, 992 bytes long.
Data: <°^]Í’ 0ô\Í’ > B0 5E 5D CD 92 02 00 00 30 F4 5C CD 92 02 00 00
{97} normal block at 0x00000292CD5CF7F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x00000292CD5CD9B0, 16 bytes long.
Data: <àä[Í’ > E0 E4 5B CD 92 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x00000292CD5BE4E0, 40 bytes long.
Data: <°Ù\Í’ ð÷\Í’ > B0 D9 5C CD 92 02 00 00 F0 F7 5C CD 92 02 00 00
{74} normal block at 0x00000292CD5CD960, 16 bytes long.
Data: < ê àö > 80 EA 01 E0 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x00000292CD5CD730, 16 bytes long.
Data: <@é àö > 40 E9 01 E0 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x00000292CD5CDC80, 16 bytes long.
Data: <øWþßö > F8 57 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000292CD5CD6E0, 16 bytes long.
Data: <ØWþßö > D8 57 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000292CD5CD320, 16 bytes long.
Data: <P þßö > 50 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000292CD5CDA00, 16 bytes long.
Data: <0 þßö > 30 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000292CD5CD690, 16 bytes long.
Data: <à þßö > E0 02 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000292CD5CDA50, 16 bytes long.
Data: < þßö > 10 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000292CD5CD640, 16 bytes long.
Data: <p þßö > 70 04 FE DF F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000292CD5CDC30, 16 bytes long.
Data: < Àüßö > 18 C0 FC DF F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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