Task 38583567

Name PFKFB3_A27_A10_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND9460_0
Workunit 31547666
Created 14 Dec 2025, 9:15:01 UTC
Sent 14 Dec 2025, 9:15:05 UTC
Report deadline 19 Dec 2025, 9:15:05 UTC
Received 14 Dec 2025, 21:04:36 UTC
Server state Over
Outcome Computation error
Client state Compute error
Exit status 195 (0x000000C3) EXIT_CHILD_FAILED
Computer ID 628418
Run time 4 hours 59 min 55 sec
CPU time 4 hours 59 min 55 sec
Validate state Invalid
Credit 0.00
Device peak FLOPS 9,334.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 752.25 MB
Peak swap size 9.94 GB
Peak disk usage 3.32 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<message>
(unknown error) (0) - exit code 195 (0xc3)</message>
<stderr_txt>
16:01:52 (20344): wrapper (7.9.26016): starting
16:01:52 (20344): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A10_0.pdb
QB_A27_A10_0.xml
QB_A27_A10_equil.pdb
QB_A27_A10.inpcrd
QB_A27_A10_input.yaml
QB_A27_A10_mdlambda.pdb
QB_A27_A10_min.pdb
QB_A27_A10_npt.pdb
QB_A27_A10.pdb
QB_A27_A10.prmtop
QB_A27_A10_sys.xml
QB_A27_A10_therm.pdb
run.bat
run.sh
16:01:55 (20344): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:01:55 (20344): 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 'D:\BOINC_DATA\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 'D:\BOINC_DATA\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 "D:\BOINC_DATA\slots\0\Scripts\rbfe_production.exe\__main__.py", line 7, in <module>
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\rbfe_production.py", line 33, in rbfe_production
    rx.scheduleJobs()
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\async_re.py", line 321, in scheduleJobs
    self.transport.ProcessJobQueue(min_time,cycle_time)
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 186, in ProcessJobQueue
    self.isDone(repl,0)
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 287, in isDone
    retcode = self._update_replica(job)
              ^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\local_openmm_transport.py", line 210, in _update_replica
    (pos,vel) = job['openmm_worker'].get_posvel()
                ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\atom_openmm\ommworker.py", line 467, in get_posvel
    state = self.context.getState(getPositions=True, getVelocities=True)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "D:\BOINC_DATA\slots\0\Lib\site-packages\openmm\openmm.py", line 5022, in getState
    state = _openmm.Context_getState(self, types, enforcePeriodicBox, groups_mask)
            ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
openmm.OpenMMException: bad allocation
20:59:11 (20344): C:/Windows/system32/cmd.exe exited; CPU time 17995.437500
20:59:11 (20344): app exit status: 0x16
20:59:11 (20344): called boinc_finish(195)
0 bytes in 0 Free Blocks.
536 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: 381776217 bytes.
Dumping objects ->
{3835327} normal block at 0x000001DE443D14F0, 48 bytes long.
 Data: <PATH=D:\BOINC_DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835316} normal block at 0x000001DE44515320, 32 bytes long.
 Data: <HOME=D:\BOINC_DA> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835305} normal block at 0x000001DE445157A0, 32 bytes long.
 Data: <TMP=D:\BOINC_DAT> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835294} normal block at 0x000001DE44514AE0, 32 bytes long.
 Data: <TEMP=D:\BOINC_DA> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835283} normal block at 0x000001DE44515A40, 32 bytes long.
 Data: <TMPDIR=D:\BOINC_> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5F 
{3835252} normal block at 0x000001DE443D0990, 48 bytes long.
 Data: <PATH=D:\BOINC_DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835241} normal block at 0x000001DE445527C0, 180 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) : {3835238} normal block at 0x000001DE427F6BA0, 8 bytes long.
 Data: <  sB&#222;   > 00 00 73 42 DE 01 00 00 
{3834596} normal block at 0x000001DE445529A0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000001DE427F6AB0, 8 bytes long.
 Data: <`;UD&#222;   > 60 3B 55 44 DE 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001DE42801BA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001DE427E6230, 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 0x000001DE42802FA0, 16 bytes long.
 Data: < ? B&#222;           > 88 3F 80 42 DE 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001DE42802E60, 16 bytes long.
 Data: <`? B&#222;           > 60 3F 80 42 DE 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001DE427FBA90, 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 0x000001DE42803220, 16 bytes long.
 Data: <8? B&#222;           > 38 3F 80 42 DE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DE428031D0, 16 bytes long.
 Data: < ? B&#222;           > 10 3F 80 42 DE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DE428036D0, 16 bytes long.
 Data: <&#232;> B&#222;           > E8 3E 80 42 DE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DE42802E10, 16 bytes long.
 Data: <&#192;> B&#222;           > C0 3E 80 42 DE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DE427FD5F0, 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 0x000001DE42802D70, 16 bytes long.
 Data: <&#200;a~B&#222;           > C8 61 7E 42 DE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DE427FC450, 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 0x000001DE42802DC0, 16 bytes long.
 Data: <&#160;a~B&#222;           > A0 61 7E 42 DE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DE42803680, 16 bytes long.
 Data: <xa~B&#222;           > 78 61 7E 42 DE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DE42803310, 16 bytes long.
 Data: <Pa~B&#222;           > 50 61 7E 42 DE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DE428037C0, 16 bytes long.
 Data: <(a~B&#222;           > 28 61 7E 42 DE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DE42803590, 16 bytes long.
 Data: < a~B&#222;           > 00 61 7E 42 DE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DE42803040, 16 bytes long.
 Data: <&#216;`~B&#222;           > D8 60 7E 42 DE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DE427FBA30, 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 0x000001DE42802BE0, 16 bytes long.
 Data: <&#176;`~B&#222;           > B0 60 7E 42 DE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DE427E60B0, 320 bytes long.
 Data: <&#224;+ B&#222;   0&#186; B&#222;   > E0 2B 80 42 DE 01 00 00 30 BA 7F 42 DE 01 00 00 
{279} normal block at 0x000001DE428039F0, 16 bytes long.
 Data: <&#160;> B&#222;           > A0 3E 80 42 DE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DE42802F50, 16 bytes long.
 Data: <x> B&#222;           > 78 3E 80 42 DE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DE427FBDF0, 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 0x000001DE42803180, 16 bytes long.
 Data: <P> B&#222;           > 50 3E 80 42 DE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DE427FBEB0, 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 0x000001DE42802B90, 16 bytes long.
 Data: < = B&#222;           > 98 3D 80 42 DE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DE42802B40, 16 bytes long.
 Data: <p= B&#222;           > 70 3D 80 42 DE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DE42803540, 16 bytes long.
 Data: <H= B&#222;           > 48 3D 80 42 DE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DE42802AF0, 16 bytes long.
 Data: < = B&#222;           > 20 3D 80 42 DE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DE42803130, 16 bytes long.
 Data: <&#248;< B&#222;           > F8 3C 80 42 DE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DE428039A0, 16 bytes long.
 Data: <&#208;< B&#222;           > D0 3C 80 42 DE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DE42803860, 16 bytes long.
 Data: <`&#214; B&#222;           > 60 D6 7F 42 DE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DE427FD660, 40 bytes long.
 Data: <`8 B&#222;    	=D&#222;   > 60 38 80 42 DE 01 00 00 90 09 3D 44 DE 01 00 00 
{265} normal block at 0x000001DE42802F00, 16 bytes long.
 Data: <&#176;< B&#222;           > B0 3C 80 42 DE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DE428032C0, 16 bytes long.
 Data: < < B&#222;           > 88 3C 80 42 DE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DE427FC150, 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 0x000001DE428034A0, 16 bytes long.
 Data: <`< B&#222;           > 60 3C 80 42 DE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DE42803C60, 992 bytes long.
 Data: <&#160;4 B&#222;   P&#193; B&#222;   > A0 34 80 42 DE 01 00 00 50 C1 7F 42 DE 01 00 00 
{97} normal block at 0x000001DE427FC1B0, 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 0x000001DE427F7320, 16 bytes long.
 Data: <@&#215; B&#222;           > 40 D7 7F 42 DE 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001DE427FD740, 40 bytes long.
 Data: < s B&#222;   &#176;&#193; B&#222;   > 20 73 7F 42 DE 01 00 00 B0 C1 7F 42 DE 01 00 00 
{74} normal block at 0x000001DE427F71E0, 16 bytes long.
 Data: < &#234; =&#247;           > 80 EA 1C 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001DE427F7820, 16 bytes long.
 Data: <@&#233; =&#247;           > 40 E9 1C 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001DE427F6E70, 16 bytes long.
 Data: <&#248;W =&#247;           > F8 57 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001DE427F6F10, 16 bytes long.
 Data: <&#216;W =&#247;           > D8 57 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001DE427F77D0, 16 bytes long.
 Data: <P  =&#247;           > 50 04 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DE427F7140, 16 bytes long.
 Data: <0  =&#247;           > 30 04 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DE427F6E20, 16 bytes long.
 Data: <&#224;  =&#247;           > E0 02 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DE427F76E0, 16 bytes long.
 Data: <   =&#247;           > 10 04 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DE427F72D0, 16 bytes long.
 Data: <p  =&#247;           > 70 04 19 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DE427F7910, 16 bytes long.
 Data: < &#192; =&#247;           > 18 C0 17 3D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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