Task 38582397

Name PFKFB3_A37_A11_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND3834_0
Workunit 31546716
Created 13 Dec 2025, 3:43:33 UTC
Sent 13 Dec 2025, 3:43:40 UTC
Report deadline 18 Dec 2025, 3:43:40 UTC
Received 18 Dec 2025, 4:39:23 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 614701
Run time 7 hours 38 min 17 sec
CPU time 7 hours 4 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,218.58 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 768.70 MB
Peak swap size 7.14 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:46:45 (11036): wrapper (7.9.26016): starting
19:46:45 (11036): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A37_A11_0.pdb
QB_A37_A11_0.xml
QB_A37_A11_equil.pdb
QB_A37_A11.inpcrd
QB_A37_A11_input.yaml
QB_A37_A11_mdlambda.pdb
QB_A37_A11_min.pdb
QB_A37_A11_npt.pdb
QB_A37_A11.pdb
QB_A37_A11.prmtop
QB_A37_A11_sys.xml
QB_A37_A11_therm.pdb
run.bat
run.sh
19:46:47 (11036): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:46:47 (11036): 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\16\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\16\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835121} normal block at 0x0000022CCA2FDAD0, 8 bytes long.
 Data: <  s ,   > 00 00 73 CA 2C 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x0000022CCA2ED960, 1080 bytes long.
 Data: <$               > 24 AC 00 00 CD CD CD CD C0 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000022CCA2F0D50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
19:19:09 (27664): wrapper (7.9.26016): starting
19:19:09 (27664): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\16\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1464} normal block at 0x000001909D2A9D00, 8 bytes long.
 Data: <  {     > 00 00 7B 9D 90 01 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001909D2A8A20, 1080 bytes long.
 Data: < l              > B0 6C 00 00 CD CD CD CD D4 01 00 00 00 00 00 00 
Object dump complete.
20:16:49 (27748): wrapper (7.9.26016): starting
20:16:49 (27748): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\16\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1464} normal block at 0x00000211043397B0, 8 bytes long.
 Data: <        > 00 00 85 04 11 02 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x0000021104338A20, 1080 bytes long.
 Data: <$m              > 24 6D 00 00 CD CD CD CD C0 01 00 00 00 00 00 00 
Object dump complete.
00:54:29 (31764): wrapper (7.9.26016): starting
00:54:29 (31764): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\16\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
06:53:29 (31764): C:/Windows/system32/cmd.exe exited; CPU time 20404.468750
06:53:29 (31764): called boinc_finish(0)
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: 526698951 bytes.
Dumping objects ->
{1552} normal block at 0x000001967A451940, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1541} normal block at 0x000001967A451710, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1530} normal block at 0x000001967A451BE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1519} normal block at 0x000001967A451B70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1508} normal block at 0x000001967A451550, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1477} normal block at 0x000001967A43C8F0, 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) : {1464} normal block at 0x000001967A456A30, 8 bytes long.
 Data: <   z    > 00 00 83 7A 96 01 00 00 
{308} normal block at 0x000001967A4563F0, 8 bytes long.
 Data: < oEz    > B0 6F 45 7A 96 01 00 00 
{299} normal block at 0x000001967A4423F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001967A456350, 16 bytes long.
 Data: < nEz            > B8 6E 45 7A 96 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001967A455E00, 16 bytes long.
 Data: < nEz            > 90 6E 45 7A 96 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001967A44F890, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001967A455E50, 16 bytes long.
 Data: <hnEz            > 68 6E 45 7A 96 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001967A456580, 16 bytes long.
 Data: <@nEz            > 40 6E 45 7A 96 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001967A456080, 16 bytes long.
 Data: < nEz            > 18 6E 45 7A 96 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001967A455DB0, 16 bytes long.
 Data: < mEz            > F0 6D 45 7A 96 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001967A451C50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001967A456210, 16 bytes long.
 Data: <H Ez            > 48 11 45 7A 96 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001967A44FA10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001967A456440, 16 bytes long.
 Data: <  Ez            > 20 11 45 7A 96 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001967A4567B0, 16 bytes long.
 Data: <  Ez            > F8 10 45 7A 96 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001967A4561C0, 16 bytes long.
 Data: <  Ez            > D0 10 45 7A 96 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001967A4568F0, 16 bytes long.
 Data: <  Ez            > A8 10 45 7A 96 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001967A4569E0, 16 bytes long.
 Data: <  Ez            > 80 10 45 7A 96 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001967A4568A0, 16 bytes long.
 Data: <X Ez            > 58 10 45 7A 96 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001967A44F830, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001967A456990, 16 bytes long.
 Data: <0 Ez            > 30 10 45 7A 96 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001967A451030, 320 bytes long.
 Data: < iEz    0 Dz    > 90 69 45 7A 96 01 00 00 30 F8 44 7A 96 01 00 00 
{278} normal block at 0x000001967A456850, 16 bytes long.
 Data: < mEz            > D0 6D 45 7A 96 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001967A455F90, 16 bytes long.
 Data: < mEz            > A8 6D 45 7A 96 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001967A450190, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001967A456030, 16 bytes long.
 Data: < mEz            > 80 6D 45 7A 96 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001967A450550, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001967A456300, 16 bytes long.
 Data: < lEz            > C8 6C 45 7A 96 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001967A456940, 16 bytes long.
 Data: < lEz            > A0 6C 45 7A 96 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001967A456670, 16 bytes long.
 Data: <xlEz            > 78 6C 45 7A 96 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001967A456170, 16 bytes long.
 Data: <PlEz            > 50 6C 45 7A 96 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001967A4563A0, 16 bytes long.
 Data: <(lEz            > 28 6C 45 7A 96 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001967A455D60, 16 bytes long.
 Data: < lEz            > 00 6C 45 7A 96 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001967A455D10, 16 bytes long.
 Data: <0 Ez            > 30 16 45 7A 96 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001967A451630, 40 bytes long.
 Data: < ]Ez      Cz    > 10 5D 45 7A 96 01 00 00 F0 C8 43 7A 96 01 00 00 
{264} normal block at 0x000001967A4562B0, 16 bytes long.
 Data: < kEz            > E0 6B 45 7A 96 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001967A456530, 16 bytes long.
 Data: < kEz            > B8 6B 45 7A 96 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001967A44FE30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001967A4565D0, 16 bytes long.
 Data: < kEz            > 90 6B 45 7A 96 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001967A456B90, 992 bytes long.
 Data: < eEz    0 Dz    > D0 65 45 7A 96 01 00 00 30 FE 44 7A 96 01 00 00 
{96} normal block at 0x000001967A450130, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001967A44DB50, 16 bytes long.
 Data: <  Ez            > A0 16 45 7A 96 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001967A4516A0, 40 bytes long.
 Data: <P Dz    0 Ez    > 50 DB 44 7A 96 01 00 00 30 01 45 7A 96 01 00 00 
{73} normal block at 0x000001967A44D920, 16 bytes long.
 Data: <   p            > 80 EA 91 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001967A44D600, 16 bytes long.
 Data: <@  p            > 40 E9 91 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001967A44DBF0, 16 bytes long.
 Data: < W p            > F8 57 8E 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001967A44DFB0, 16 bytes long.
 Data: < W p            > D8 57 8E 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001967A44E140, 16 bytes long.
 Data: <P  p            > 50 04 8E 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001967A44DAB0, 16 bytes long.
 Data: <0  p            > 30 04 8E 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001967A44DD80, 16 bytes long.
 Data: <   p            > E0 02 8E 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001967A44D6F0, 16 bytes long.
 Data: <   p            > 10 04 8E 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001967A44DEC0, 16 bytes long.
 Data: <p  p            > 70 04 8E 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001967A44D650, 16 bytes long.
 Data: <   p            > 18 C0 8C 70 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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