Task 38584330

Name PFKFB3_A27_A11_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND3545_1
Workunit 31545737
Created 17 Dec 2025, 10:39:24 UTC
Sent 17 Dec 2025, 10:39:25 UTC
Report deadline 22 Dec 2025, 10:39:25 UTC
Received 19 Dec 2025, 9:58:12 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 625989
Run time 1 days 0 hours 53 min 24 sec
CPU time 1 days 0 hours 53 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 1,902.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 758.89 MB
Peak swap size 9.81 GB
Peak disk usage 3.62 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
05:40:32 (10304): wrapper (7.9.26016): starting
05:40:32 (10304): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A11_0.pdb
QB_A27_A11_0.xml
QB_A27_A11_equil.pdb
QB_A27_A11.inpcrd
QB_A27_A11_input.yaml
QB_A27_A11_mdlambda.pdb
QB_A27_A11_min.pdb
QB_A27_A11_npt.pdb
QB_A27_A11.pdb
QB_A27_A11.prmtop
QB_A27_A11_sys.xml
QB_A27_A11_therm.pdb
run.bat
run.sh
05:40:35 (10304): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:40:35 (10304): 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 'G:\Data\boinc\slots\18\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 'G:\Data\boinc\slots\18\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) : {3835521} normal block at 0x0000019E5730F630, 8 bytes long.
 Data: <  )W    > 00 00 29 57 9E 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x0000019E57309D40, 1080 bytes long.
 Data: <l>              > 6C 3E 00 00 CD CD CD CD D8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000019E572FDAA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
09:39:37 (8208): wrapper (7.9.26016): starting
09:39:37 (8208): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file G:\Data\boinc\slots\18\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1865} normal block at 0x00000188BEF9DEE0, 8 bytes long.
 Data: <        > 00 00 F2 BE 88 01 00 00 
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x00000188BEF9D4B0, 1080 bytes long.
 Data: < '              > 80 27 00 00 CD CD CD CD C4 01 00 00 00 00 00 00 
Object dump complete.
21:00:00 (1580): wrapper (7.9.26016): starting
21:00:00 (1580): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file G:\Data\boinc\slots\18\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1865} normal block at 0x000002890E0EF9E0, 8 bytes long.
 Data: <        > 00 00 0B 0E 89 02 00 00 
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x000002890E0EFD70, 1080 bytes long.
 Data: <h;              > 68 3B 00 00 CD CD CD CD CC 01 00 00 00 00 00 00 
Object dump complete.
21:00:01 (4420): wrapper (7.9.26016): starting
21:00:01 (4420): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file G:\Data\boinc\slots\18\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
04:55:43 (4420): C:/Windows/system32/cmd.exe exited; CPU time 28697.703125
04:55:43 (4420): called boinc_finish(0)
0 bytes in 0 Free Blocks.
346 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: 430255243 bytes.
Dumping objects ->
{1954} normal block at 0x000001733F2894B0, 48 bytes long.
 Data: <PATH=G:\Data\boi> 50 41 54 48 3D 47 3A 5C 44 61 74 61 5C 62 6F 69 
{1943} normal block at 0x000001733F28B600, 32 bytes long.
 Data: <HOME=G:\Data\boi> 48 4F 4D 45 3D 47 3A 5C 44 61 74 61 5C 62 6F 69 
{1932} normal block at 0x000001733F28B960, 32 bytes long.
 Data: <TMP=G:\Data\boin> 54 4D 50 3D 47 3A 5C 44 61 74 61 5C 62 6F 69 6E 
{1921} normal block at 0x000001733F28B840, 32 bytes long.
 Data: <TEMP=G:\Data\boi> 54 45 4D 50 3D 47 3A 5C 44 61 74 61 5C 62 6F 69 
{1910} normal block at 0x000001733F28B120, 32 bytes long.
 Data: <TMPDIR=G:\Data\b> 54 4D 50 44 49 52 3D 47 3A 5C 44 61 74 61 5C 62 
{1879} normal block at 0x000001733F289A60, 48 bytes long.
 Data: <PATH=G:\Data\boi> 50 41 54 48 3D 47 3A 5C 44 61 74 61 5C 62 6F 69 
{1868} normal block at 0x000001733F277400, 85 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) : {1865} normal block at 0x000001733F28F930, 8 bytes long.
 Data: <  r?s   > 00 00 72 3F 73 01 00 00 
{1063} normal block at 0x000001733F28AA00, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{307} normal block at 0x000001733F28F610, 8 bytes long.
 Data: <  (?s   > E0 E8 28 3F 73 01 00 00 
{298} normal block at 0x000001733F279ED0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001733F28F840, 16 bytes long.
 Data: <X )?s           > 58 03 29 3F 73 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001733F28F070, 16 bytes long.
 Data: <0 )?s           > 30 03 29 3F 73 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001733F28AB20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001733F28F160, 16 bytes long.
 Data: <  )?s           > 08 03 29 3F 73 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001733F28F5C0, 16 bytes long.
 Data: <  )?s           > E0 02 29 3F 73 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001733F28FFC0, 16 bytes long.
 Data: <  )?s           > B8 02 29 3F 73 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001733F28FF70, 16 bytes long.
 Data: <  )?s           > 90 02 29 3F 73 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001733F289AD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001733F28FF20, 16 bytes long.
 Data: <h '?s           > 68 82 27 3F 73 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001733F28B900, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001733F28FDE0, 16 bytes long.
 Data: <@ '?s           > 40 82 27 3F 73 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001733F28F520, 16 bytes long.
 Data: <  '?s           > 18 82 27 3F 73 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001733F28F7A0, 16 bytes long.
 Data: <  '?s           > F0 81 27 3F 73 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001733F28F9D0, 16 bytes long.
 Data: <  '?s           > C8 81 27 3F 73 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001733F28F3E0, 16 bytes long.
 Data: <  '?s           > A0 81 27 3F 73 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001733F28F110, 16 bytes long.
 Data: <x '?s           > 78 81 27 3F 73 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001733F28B8A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001733F28FCA0, 16 bytes long.
 Data: <P '?s           > 50 81 27 3F 73 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001733F278150, 320 bytes long.
 Data: <  (?s     (?s   > A0 FC 28 3F 73 01 00 00 A0 B8 28 3F 73 01 00 00 
{277} normal block at 0x000001733F28F980, 16 bytes long.
 Data: <p )?s           > 70 02 29 3F 73 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001733F28F250, 16 bytes long.
 Data: <H )?s           > 48 02 29 3F 73 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001733F28B300, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001733F28F7F0, 16 bytes long.
 Data: <  )?s           > 20 02 29 3F 73 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001733F28ABE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001733F28FBB0, 16 bytes long.
 Data: <h )?s           > 68 01 29 3F 73 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001733F28FB10, 16 bytes long.
 Data: <@ )?s           > 40 01 29 3F 73 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001733F28FAC0, 16 bytes long.
 Data: <  )?s           > 18 01 29 3F 73 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001733F28FA70, 16 bytes long.
 Data: <  )?s           > F0 00 29 3F 73 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001733F28F750, 16 bytes long.
 Data: <  )?s           > C8 00 29 3F 73 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001733F28FE30, 16 bytes long.
 Data: <  )?s           > A0 00 29 3F 73 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001733F28F200, 16 bytes long.
 Data: <p (?s           > 70 96 28 3F 73 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001733F289670, 40 bytes long.
 Data: <  (?s   ` (?s   > 00 F2 28 3F 73 01 00 00 60 9A 28 3F 73 01 00 00 
{263} normal block at 0x000001733F28FC00, 16 bytes long.
 Data: <  )?s           > 80 00 29 3F 73 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001733F28FCF0, 16 bytes long.
 Data: <X )?s           > 58 00 29 3F 73 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001733F28B3C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001733F28F6B0, 16 bytes long.
 Data: <0 )?s           > 30 00 29 3F 73 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001733F290030, 992 bytes long.
 Data: <  (?s     (?s   > B0 F6 28 3F 73 01 00 00 C0 B3 28 3F 73 01 00 00 
{95} normal block at 0x000001733F28B6C0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001733F27C720, 16 bytes long.
 Data: <0 (?s           > 30 98 28 3F 73 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001733F289830, 40 bytes long.
 Data: <  '?s     (?s   > 20 C7 27 3F 73 01 00 00 C0 B6 28 3F 73 01 00 00 
{72} normal block at 0x000001733F27C680, 16 bytes long.
 Data: <                > 80 EA 9A 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001733F27D120, 16 bytes long.
 Data: <@               > 40 E9 9A 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001733F27D0D0, 16 bytes long.
 Data: < W              > F8 57 97 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001733F27C590, 16 bytes long.
 Data: < W              > D8 57 97 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001733F27CAE0, 16 bytes long.
 Data: <P               > 50 04 97 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001733F27C950, 16 bytes long.
 Data: <0               > 30 04 97 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001733F27C4A0, 16 bytes long.
 Data: <                > E0 02 97 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001733F27C900, 16 bytes long.
 Data: <                > 10 04 97 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001733F27CA40, 16 bytes long.
 Data: <p               > 70 04 97 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001733F27D210, 16 bytes long.
 Data: <                > 18 C0 95 0F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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