Task 38581808

Name PFKFB3_A18_A36_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND9645_0
Workunit 31546226
Created 12 Dec 2025, 15:33:53 UTC
Sent 12 Dec 2025, 15:34:01 UTC
Report deadline 17 Dec 2025, 15:34:01 UTC
Received 12 Dec 2025, 23:06:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 608932
Run time 6 hours 1 min 15 sec
CPU time 5 hours 50 min 35 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 11,157.15 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 763.18 MB
Peak swap size 6.87 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
16:34:35 (31888): wrapper (7.9.26016): starting
16:34:35 (31888): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A36_0.pdb
QB_A18_A36_0.xml
QB_A18_A36_equil.pdb
QB_A18_A36.inpcrd
QB_A18_A36_input.yaml
QB_A18_A36_mdlambda.pdb
QB_A18_A36_min.pdb
QB_A18_A36_npt.pdb
QB_A18_A36.pdb
QB_A18_A36.prmtop
QB_A18_A36_sys.xml
QB_A18_A36_therm.pdb
run.bat
run.sh
16:34:36 (31888): Library/usr/bin/tar.exe exited; CPU time 0.000000
16:34:36 (31888): 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\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 'C:\ProgramData\BOINC\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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835169} normal block at 0x0000022C8D606EC0, 8 bytes long.
 Data: <    ,   > 00 00 F0 8E 2C 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x0000022C8F203B00, 1080 bytes long.
 Data: <                > 9C 0D 00 00 CD CD CD CD 88 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000022C8D610CB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
19:26:30 (38712): wrapper (7.9.26016): starting
19:26:30 (38712): 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\0\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
22:46:22 (38712): C:/Windows/system32/cmd.exe exited; CPU time 11715.562500
22:46:22 (38712): 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: 234342880 bytes.
Dumping objects ->
{3849940} normal block at 0x000001801B6F13A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849929} normal block at 0x000001801B6F0840, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849918} normal block at 0x000001801B6F14F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849907} normal block at 0x000001801B6F1020, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849896} normal block at 0x000001801B6F0A00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849865} normal block at 0x000001801B7E3520, 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) : {3849852} normal block at 0x0000018019C37AF0, 8 bytes long.
 Data: <        > 00 00 90 1B 80 01 00 00 
{3848640} normal block at 0x0000018019C375A0, 8 bytes long.
 Data: <&#192;%&#132;     > C0 25 84 1B 80 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000018019C40B70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018019C2B090, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000018019C41F70, 16 bytes long.
 Data: <&#248;B&#196;             > F8 42 C4 19 80 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018019C41C50, 16 bytes long.
 Data: <&#208;B&#196;             > D0 42 C4 19 80 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018019C3BC00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000018019C42650, 16 bytes long.
 Data: <&#168;B&#196;             > A8 42 C4 19 80 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018019C41F20, 16 bytes long.
 Data: < B&#196;             > 80 42 C4 19 80 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018019C42560, 16 bytes long.
 Data: <XB&#196;             > 58 42 C4 19 80 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018019C42AB0, 16 bytes long.
 Data: <0B&#196;             > 30 42 C4 19 80 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018019C3D740, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000018019C41ED0, 16 bytes long.
 Data: < a&#194;             > 88 61 C2 19 80 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018019C3C140, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000018019C41E30, 16 bytes long.
 Data: <`a&#194;             > 60 61 C2 19 80 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018019C42B00, 16 bytes long.
 Data: <8a&#194;             > 38 61 C2 19 80 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018019C42100, 16 bytes long.
 Data: < a&#194;             > 10 61 C2 19 80 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018019C42510, 16 bytes long.
 Data: <&#232;`&#194;             > E8 60 C2 19 80 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018019C41CF0, 16 bytes long.
 Data: <&#192;`&#194;             > C0 60 C2 19 80 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018019C424C0, 16 bytes long.
 Data: < `&#194;             > 98 60 C2 19 80 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018019C3BAE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000018019C42470, 16 bytes long.
 Data: <p`&#194;             > 70 60 C2 19 80 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018019C26070, 320 bytes long.
 Data: <p$&#196;     &#224;&#186;&#195;     > 70 24 C4 19 80 01 00 00 E0 BA C3 19 80 01 00 00 
{274} normal block at 0x0000018019C42920, 16 bytes long.
 Data: < B&#196;             > 10 42 C4 19 80 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018019C41E80, 16 bytes long.
 Data: <&#232;A&#196;             > E8 41 C4 19 80 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018019C3BEA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000018019C420B0, 16 bytes long.
 Data: <&#192;A&#196;             > C0 41 C4 19 80 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018019C3BA80, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000018019C428D0, 16 bytes long.
 Data: < A&#196;             > 08 41 C4 19 80 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018019C429C0, 16 bytes long.
 Data: <&#224;@&#196;             > E0 40 C4 19 80 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018019C423D0, 16 bytes long.
 Data: <&#184;@&#196;             > B8 40 C4 19 80 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018019C42380, 16 bytes long.
 Data: < @&#196;             > 90 40 C4 19 80 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018019C42880, 16 bytes long.
 Data: <h@&#196;             > 68 40 C4 19 80 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018019C42060, 16 bytes long.
 Data: <@@&#196;             > 40 40 C4 19 80 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018019C421F0, 16 bytes long.
 Data: <P&#218;&#195;             > 50 DA C3 19 80 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018019C3DA50, 40 bytes long.
 Data: <&#240;!&#196;      5~     > F0 21 C4 19 80 01 00 00 20 35 7E 1B 80 01 00 00 
{260} normal block at 0x0000018019C42600, 16 bytes long.
 Data: < @&#196;             > 20 40 C4 19 80 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018019C421A0, 16 bytes long.
 Data: <&#248;?&#196;             > F8 3F C4 19 80 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018019C3C6E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000018019C427E0, 16 bytes long.
 Data: <&#208;?&#196;             > D0 3F C4 19 80 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000018019C43FD0, 992 bytes long.
 Data: <&#224;'&#196;     &#224;&#198;&#195;     > E0 27 C4 19 80 01 00 00 E0 C6 C3 19 80 01 00 00 
{92} normal block at 0x0000018019C3C560, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000018019C37000, 16 bytes long.
 Data: <&#208;&#214;&#195;             > D0 D6 C3 19 80 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000018019C3D6D0, 40 bytes long.
 Data: < p&#195;     `&#197;&#195;     > 00 70 C3 19 80 01 00 00 60 C5 C3 19 80 01 00 00 
{69} normal block at 0x0000018019C37550, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 0A 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018019C37730, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 0A 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018019C372D0, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 07 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018019C374B0, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 07 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018019C37370, 16 bytes long.
 Data: <P   &#246;           > 50 04 07 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018019C36E70, 16 bytes long.
 Data: <0   &#246;           > 30 04 07 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018019C37690, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 07 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018019C378C0, 16 bytes long.
 Data: <    &#246;           > 10 04 07 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018019C37A50, 16 bytes long.
 Data: <p   &#246;           > 70 04 07 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018019C37500, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 05 12 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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