Task 38584290

Name PFKFB3_A19_A09_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND2178_0
Workunit 31547956
Created 17 Dec 2025, 6:41:21 UTC
Sent 17 Dec 2025, 6:41:29 UTC
Report deadline 22 Dec 2025, 6:41:29 UTC
Received 18 Dec 2025, 4:05:54 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 641259
Run time 21 hours 12 min 20 sec
CPU time 21 hours 12 min 20 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 3,036.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 790.31 MB
Peak swap size 18.88 GB
Peak disk usage 3.45 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<message>
The operating system cannot run <sporadic_ac>.
 (0xc3) - exit code 195 (0xc3)</message>
<stderr_txt>
01:48:04 (20160): wrapper (7.9.26016): starting
01:48:04 (20160): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A09_0.pdb
QB_A19_A09_0.xml
QB_A19_A09_equil.pdb
QB_A19_A09.inpcrd
QB_A19_A09_input.yaml
QB_A19_A09_mdlambda.pdb
QB_A19_A09_min.pdb
QB_A19_A09_npt.pdb
QB_A19_A09.pdb
QB_A19_A09.prmtop
QB_A19_A09_sys.xml
QB_A19_A09_therm.pdb
run.bat
run.sh
01:48:08 (20160): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:48:08 (20160): 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\198\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\198\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.

bzip2: Compressed file ends unexpectedly;
	perhaps it is corrupted?  *Possible* reason follows.
bzip2: No error
	Input file = (stdin), output file = (stdout)

It is possible that the compressed file(s) have become corrupted.
You can use the -tvv option to test integrity of such files.

You can use the `bzip2recover' program to attempt to recover
data from undamaged sections of corrupted files.

tar: Child returned status 2
tar: Error is not recoverable: exiting now
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\198\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "C:\ProgramData\BOINC\slots\198\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "C:\ProgramData\BOINC\slots\198\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "C:\ProgramData\BOINC\slots\198\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "C:\ProgramData\BOINC\slots\198\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\198\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 210, in _update_replica
    (pos,vel) = job['openmm_worker'].get_posvel()
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\198\Lib\site-packages\atom_openmm\ommworker.py", line 467, in get_posvel
    state = self.context.getState(getPositions=True, getVelocities=True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\ProgramData\BOINC\slots\198\Lib\site-packages\openmm\openmm.py", line 5022, in getState
    state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: bad allocation
22:48:41 (20160): C:/Windows/system32/cmd.exe exited; CPU time 76486.343750
22:48:41 (20160): app exit status: 0x16
22:48:41 (20160): called boinc_finish(195)
0 bytes in 0 Free Blocks.
538 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: 1400900335 bytes.
Dumping objects ->
{3835348} normal block at 0x00000000004440C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835337} normal block at 0x0000000000444210, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835326} normal block at 0x0000000000443F70, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835315} normal block at 0x0000000000443DB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835304} normal block at 0x0000000000444360, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835273} normal block at 0x0000000002674960, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x000000000049D6F0, 141 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) : {3835259} normal block at 0x000000000043CEF0, 8 bytes long.
 Data: <        > 00 00 8D 00 00 00 00 00 
{3834603} normal block at 0x000000000049D3B0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000000000043CEA0, 8 bytes long.
 Data: <@Gm     > 40 47 6D 02 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x0000000000430930, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000000000432390, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x0000000000444C00, 16 bytes long.
 Data: <&#184;`D             > B8 60 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000000000444AC0, 16 bytes long.
 Data: < `D             > 90 60 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000000000441350, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x00000000004453D0, 16 bytes long.
 Data: <h`D             > 68 60 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000000000445920, 16 bytes long.
 Data: <@`D             > 40 60 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000000000444CF0, 16 bytes long.
 Data: < `D             > 18 60 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000000000445010, 16 bytes long.
 Data: <&#240;_D             > F0 5F 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000000000428C10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x0000000000445420, 16 bytes long.
 Data: <h&#247;B             > 68 F7 42 00 00 00 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000000000441170, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x0000000000444BB0, 16 bytes long.
 Data: <@&#247;B             > 40 F7 42 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000000000444A20, 16 bytes long.
 Data: < &#247;B             > 18 F7 42 00 00 00 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000000004449D0, 16 bytes long.
 Data: <&#240;&#246;B             > F0 F6 42 00 00 00 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000000000445880, 16 bytes long.
 Data: <&#200;&#246;B             > C8 F6 42 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000000000445470, 16 bytes long.
 Data: <&#160;&#246;B             > A0 F6 42 00 00 00 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000000000445380, 16 bytes long.
 Data: <x&#246;B             > 78 F6 42 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000000000440DB0, 32 bytes long.
 Data: <CUDA_DEVICE=2 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 32 00 50 55 
{272} normal block at 0x00000000004454C0, 16 bytes long.
 Data: <P&#246;B             > 50 F6 42 00 00 00 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000000000042F650, 320 bytes long.
 Data: <&#192;TD     &#176; D     > C0 54 44 00 00 00 00 00 B0 0D 44 00 00 00 00 00 
{270} normal block at 0x00000000004458D0, 16 bytes long.
 Data: <&#208;_D             > D0 5F 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000000000444A70, 16 bytes long.
 Data: <&#168;_D             > A8 5F 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000000000441470, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x0000000000444CA0, 16 bytes long.
 Data: < _D             > 80 5F 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000000000441230, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x00000000004456A0, 16 bytes long.
 Data: <&#200;^D             > C8 5E 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000000004455B0, 16 bytes long.
 Data: <&#160;^D             > A0 5E 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000000000444B10, 16 bytes long.
 Data: <x^D             > 78 5E 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000000000444FC0, 16 bytes long.
 Data: <P^D             > 50 5E 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000000000444F70, 16 bytes long.
 Data: <(^D             > 28 5E 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000000000445330, 16 bytes long.
 Data: < ^D             > 00 5E 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000000004452E0, 16 bytes long.
 Data: <  D             > 20 05 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000000000440520, 40 bytes long.
 Data: <&#224;RD     `Ig     > E0 52 44 00 00 00 00 00 60 49 67 02 00 00 00 00 
{256} normal block at 0x0000000000445560, 16 bytes long.
 Data: <&#224;]D             > E0 5D 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000000000445290, 16 bytes long.
 Data: <&#184;]D             > B8 5D 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000000004409F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x00000000004451F0, 16 bytes long.
 Data: < ]D             > 90 5D 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000000000445D90, 992 bytes long.
 Data: <&#240;QD     &#240;	D     > F0 51 44 00 00 00 00 00 F0 09 44 00 00 00 00 00 
{88} normal block at 0x0000000000440990, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000000000043D8A0, 16 bytes long.
 Data: <P&#205;B             > 50 CD 42 00 00 00 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000000000042CD50, 40 bytes long.
 Data: <&#160;&#216;C      	D     > A0 D8 43 00 00 00 00 00 90 09 44 00 00 00 00 00 
{65} normal block at 0x000000000043D2B0, 16 bytes long.
 Data: < &#234;$w&#247;           > 80 EA 24 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000000000043DA80, 16 bytes long.
 Data: <@&#233;$w&#247;           > 40 E9 24 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000000000043D170, 16 bytes long.
 Data: <&#248;W!w&#247;           > F8 57 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000000000043D350, 16 bytes long.
 Data: <&#216;W!w&#247;           > D8 57 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000000000043CE00, 16 bytes long.
 Data: <P !w&#247;           > 50 04 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000000000043DA30, 16 bytes long.
 Data: <0 !w&#247;           > 30 04 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000000000043CF90, 16 bytes long.
 Data: <&#224; !w&#247;           > E0 02 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000000000043D0D0, 16 bytes long.
 Data: <  !w&#247;           > 10 04 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000000000043D120, 16 bytes long.
 Data: <p !w&#247;           > 70 04 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000000000043D030, 16 bytes long.
 Data: < &#192; w&#247;           > 18 C0 1F 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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