Task 38582573

Name PFKFB3_A18_A11_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND7320_0
Workunit 31546870
Created 13 Dec 2025, 7:32:46 UTC
Sent 13 Dec 2025, 7:32:51 UTC
Report deadline 18 Dec 2025, 7:32:51 UTC
Received 13 Dec 2025, 15:54:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643988
Run time 6 hours 31 min 42 sec
CPU time 5 hours 25 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,625.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 775.86 MB
Peak swap size 7.06 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
08:35:13 (9624): wrapper (7.9.26016): starting
08:35:13 (9624): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A11_0.pdb
QB_A18_A11_0.xml
QB_A18_A11_equil.pdb
QB_A18_A11.inpcrd
QB_A18_A11_input.yaml
QB_A18_A11_mdlambda.pdb
QB_A18_A11_min.pdb
QB_A18_A11_npt.pdb
QB_A18_A11.pdb
QB_A18_A11.prmtop
QB_A18_A11_sys.xml
QB_A18_A11_therm.pdb
run.bat
run.sh
08:35:15 (9624): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:35:15 (9624): 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\1\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\1\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) : {3835134} normal block at 0x0000023DD31C6F50, 8 bytes long.
 Data: <    =   > 00 00 C3 D4 3D 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833950} normal block at 0x0000023DD4C2E5F0, 1080 bytes long.
 Data: <4               > 34 04 00 00 CD CD CD CD 10 03 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000023DD31D2410, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
13:00:48 (14056): wrapper (7.9.26016): starting
13:00:48 (14056): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1484} normal block at 0x0000014E92AD23D0, 8 bytes long.
 Data: <    N   > 00 00 A3 92 4E 01 00 00 
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x0000014E92AD3840, 1080 bytes long.
 Data: < 6      L       > F0 36 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00 
Object dump complete.
13:04:12 (9048): wrapper (7.9.26016): starting
13:04:12 (9048): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1484} normal block at 0x0000020F8DB32A10, 8 bytes long.
 Data: <        > 00 00 AD 8D 0F 02 00 00 
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x0000020F8DB33840, 1080 bytes long.
 Data: < E      \       > AC 45 00 00 CD CD CD CD 5C 01 00 00 00 00 00 00 
Object dump complete.
15:04:46 (5876): wrapper (7.9.26016): starting
15:04:46 (5876): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1489} normal block at 0x000001F0CDF4B9A0, 8 bytes long.
 Data: <  0     > 00 00 30 CE F0 01 00 00 
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001F0CDF4C030, 1080 bytes long.
 Data: <                > 18 14 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
Object dump complete.
15:17:25 (4216): wrapper (7.9.26016): starting
15:17:25 (4216): 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\1\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
16:50:39 (4216): C:/Windows/system32/cmd.exe exited; CPU time 4866.015625
16:50:39 (4216): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 89084562 bytes.
Dumping objects ->
{1578} normal block at 0x0000021EB81A3880, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1567} normal block at 0x0000021EB81A3570, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1556} normal block at 0x0000021EB81A3960, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1545} normal block at 0x0000021EB81A3AB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1534} normal block at 0x0000021EB81A3B20, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1503} normal block at 0x0000021EB8190060, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1492} normal block at 0x0000021EB818B3D0, 102 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) : {1489} normal block at 0x0000021EB81A5F80, 8 bytes long.
 Data: <  b     > 00 00 62 B8 1E 02 00 00 
{887} normal block at 0x0000021EB818D130, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{306} normal block at 0x0000021EB81A52B0, 8 bytes long.
 Data: < e      > A0 65 1A B8 1E 02 00 00 
{297} normal block at 0x0000021EB818EED0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x0000021EB81A5D50, 16 bytes long.
 Data: < d              > A8 64 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021EB81A57B0, 16 bytes long.
 Data: < d              > 80 64 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021EB81A0A50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000021EB81A5260, 16 bytes long.
 Data: <Xd              > 58 64 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021EB81A53F0, 16 bytes long.
 Data: <0d              > 30 64 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021EB81A5760, 16 bytes long.
 Data: < d              > 08 64 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000021EB81A5B20, 16 bytes long.
 Data: < c              > E0 63 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021EB81A39D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x0000021EB81A53A0, 16 bytes long.
 Data: <H               > 48 13 19 B8 1E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021EB81A0C30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000021EB81A5E40, 16 bytes long.
 Data: <                > 20 13 19 B8 1E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021EB81A5DF0, 16 bytes long.
 Data: <                > F8 12 19 B8 1E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021EB81A6070, 16 bytes long.
 Data: <                > D0 12 19 B8 1E 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021EB81A5670, 16 bytes long.
 Data: <                > A8 12 19 B8 1E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021EB81A59E0, 16 bytes long.
 Data: <                > 80 12 19 B8 1E 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021EB81A5490, 16 bytes long.
 Data: <X               > 58 12 19 B8 1E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021EB81A14D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000021EB81A5990, 16 bytes long.
 Data: <0               > 30 12 19 B8 1E 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021EB8191230, 320 bytes long.
 Data: < Y              > 90 59 1A B8 1E 02 00 00 D0 14 1A B8 1E 02 00 00 
{276} normal block at 0x0000021EB81A5CB0, 16 bytes long.
 Data: < c              > C0 63 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000021EB81A5620, 16 bytes long.
 Data: < c              > 98 63 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021EB81A13B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x0000021EB81A5C10, 16 bytes long.
 Data: <pc              > 70 63 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021EB81A09F0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000021EB81A5530, 16 bytes long.
 Data: < b              > B8 62 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021EB81A5350, 16 bytes long.
 Data: < b              > 90 62 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021EB81A54E0, 16 bytes long.
 Data: <hb              > 68 62 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021EB81A5A80, 16 bytes long.
 Data: <@b              > 40 62 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021EB81A58F0, 16 bytes long.
 Data: < b              > 18 62 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021EB81A5BC0, 16 bytes long.
 Data: < a              > F0 61 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021EB81A55D0, 16 bytes long.
 Data: < 8              > 10 38 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021EB81A3810, 40 bytes long.
 Data: < U      `       > D0 55 1A B8 1E 02 00 00 60 00 19 B8 1E 02 00 00 
{262} normal block at 0x0000021EB81A5FD0, 16 bytes long.
 Data: < a              > D0 61 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021EB81A5940, 16 bytes long.
 Data: < a              > A8 61 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021EB81A0690, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000021EB81A5C60, 16 bytes long.
 Data: < a              > 80 61 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021EB81A6180, 992 bytes long.
 Data: <`\              > 60 5C 1A B8 1E 02 00 00 90 06 1A B8 1E 02 00 00 
{94} normal block at 0x0000021EB81A0E70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x0000021EB819D430, 16 bytes long.
 Data: <P6              > 50 36 1A B8 1E 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000021EB81A3650, 40 bytes long.
 Data: <0       p       > 30 D4 19 B8 1E 02 00 00 70 0E 1A B8 1E 02 00 00 
{71} normal block at 0x0000021EB819D890, 16 bytes long.
 Data: <  D8            > 80 EA 44 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021EB819D7F0, 16 bytes long.
 Data: <@ D8            > 40 E9 44 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021EB819D840, 16 bytes long.
 Data: < WA8            > F8 57 41 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021EB819D9D0, 16 bytes long.
 Data: < WA8            > D8 57 41 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021EB819CDF0, 16 bytes long.
 Data: <P A8            > 50 04 41 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021EB819D200, 16 bytes long.
 Data: <0 A8            > 30 04 41 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021EB819CD50, 16 bytes long.
 Data: <  A8            > E0 02 41 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021EB819D1B0, 16 bytes long.
 Data: <  A8            > 10 04 41 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021EB819DA20, 16 bytes long.
 Data: <p A8            > 70 04 41 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021EB819D160, 16 bytes long.
 Data: <  ?8            > 18 C0 3F 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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