Task 38583426

Name PFKFB3_A13_A30_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND8466_0
Workunit 31547561
Created 14 Dec 2025, 4:45:28 UTC
Sent 14 Dec 2025, 4:45:33 UTC
Report deadline 19 Dec 2025, 4:45:33 UTC
Received 14 Dec 2025, 23:50:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648095
Run time 6 hours 0 min 21 sec
CPU time 5 hours 52 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,151.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 771.26 MB
Peak swap size 7.02 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:42:51 (6040): wrapper (7.9.26016): starting
09:42:51 (6040): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A30_0.pdb
QB_A13_A30_0.xml
QB_A13_A30_equil.pdb
QB_A13_A30.inpcrd
QB_A13_A30_input.yaml
QB_A13_A30_mdlambda.pdb
QB_A13_A30_min.pdb
QB_A13_A30_npt.pdb
QB_A13_A30.pdb
QB_A13_A30.prmtop
QB_A13_A30_sys.xml
QB_A13_A30_therm.pdb
run.bat
run.sh
09:42:54 (6040): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:42:54 (6040): 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.
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
15:41:58 (6040): C:/Windows/system32/cmd.exe exited; CPU time 21162.250000
15:41:58 (6040): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 276542475 bytes.
Dumping objects ->
{3835566} normal block at 0x00000242698E5F90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x00000242698E6310, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x00000242698E62A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x00000242698E5EB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x00000242698E61C0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x000002426B6C6AC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x00000242698CFF50, 235 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) : {3835477} normal block at 0x00000242698DCCA0, 8 bytes long.
 Data: <  &#226;iB   > 00 00 E2 69 42 02 00 00 
{3834701} normal block at 0x00000242698CBCB0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x00000242698DCD90, 8 bytes long.
 Data: <0&#211;&#140;iB   > 30 D3 8C 69 42 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000242698D0AE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000242698D1930, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000242698E52F0, 16 bytes long.
 Data: < \&#142;iB           > 18 5C 8E 69 42 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000242698E4670, 16 bytes long.
 Data: <&#240;[&#142;iB           > F0 5B 8E 69 42 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000242698E0AF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000242698E52A0, 16 bytes long.
 Data: <&#200;[&#142;iB           > C8 5B 8E 69 42 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000242698E5110, 16 bytes long.
 Data: <&#160;[&#142;iB           > A0 5B 8E 69 42 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000242698E4B70, 16 bytes long.
 Data: <x[&#142;iB           > 78 5B 8E 69 42 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000242698E5430, 16 bytes long.
 Data: <P[&#142;iB           > 50 5B 8E 69 42 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000242698E5E40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000242698E4B20, 16 bytes long.
 Data: <h  iB           > 68 03 8D 69 42 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000242698E04F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000242698E4800, 16 bytes long.
 Data: <@  iB           > 40 03 8D 69 42 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000242698E48F0, 16 bytes long.
 Data: <   iB           > 18 03 8D 69 42 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000242698E4620, 16 bytes long.
 Data: <&#240;  iB           > F0 02 8D 69 42 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000242698E4530, 16 bytes long.
 Data: <&#200;  iB           > C8 02 8D 69 42 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000242698E53E0, 16 bytes long.
 Data: <&#160;  iB           > A0 02 8D 69 42 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000242698E4A80, 16 bytes long.
 Data: <x  iB           > 78 02 8D 69 42 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000242698E0490, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x00000242698E4850, 16 bytes long.
 Data: <P  iB           > 50 02 8D 69 42 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000242698D0250, 320 bytes long.
 Data: <PH&#142;iB     &#142;iB   > 50 48 8E 69 42 02 00 00 90 04 8E 69 42 02 00 00 
{272} normal block at 0x00000242698E45D0, 16 bytes long.
 Data: <0[&#142;iB           > 30 5B 8E 69 42 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000242698E4A30, 16 bytes long.
 Data: < [&#142;iB           > 08 5B 8E 69 42 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000242698E01F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000242698E4E90, 16 bytes long.
 Data: <&#224;Z&#142;iB           > E0 5A 8E 69 42 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000242698E03D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000242698E4D50, 16 bytes long.
 Data: <(Z&#142;iB           > 28 5A 8E 69 42 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000242698E4760, 16 bytes long.
 Data: < Z&#142;iB           > 00 5A 8E 69 42 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000242698E4E40, 16 bytes long.
 Data: <&#216;Y&#142;iB           > D8 59 8E 69 42 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000242698E5250, 16 bytes long.
 Data: <&#176;Y&#142;iB           > B0 59 8E 69 42 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000242698E47B0, 16 bytes long.
 Data: < Y&#142;iB           > 88 59 8E 69 42 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000242698E5200, 16 bytes long.
 Data: <`Y&#142;iB           > 60 59 8E 69 42 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000242698E51B0, 16 bytes long.
 Data: < _&#142;iB           > 20 5F 8E 69 42 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000242698E5F20, 40 bytes long.
 Data: <&#176;Q&#142;iB   &#192;jlkB   > B0 51 8E 69 42 02 00 00 C0 6A 6C 6B 42 02 00 00 
{258} normal block at 0x00000242698E4580, 16 bytes long.
 Data: <@Y&#142;iB           > 40 59 8E 69 42 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000242698E5160, 16 bytes long.
 Data: < Y&#142;iB           > 18 59 8E 69 42 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000242698E0730, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000242698E4DF0, 16 bytes long.
 Data: <&#240;X&#142;iB           > F0 58 8E 69 42 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000242698E58F0, 992 bytes long.
 Data: <&#240;M&#142;iB   0 &#142;iB   > F0 4D 8E 69 42 02 00 00 30 07 8E 69 42 02 00 00 
{90} normal block at 0x00000242698E0190, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x00000242698DCC50, 16 bytes long.
 Data: <`Q iB           > 60 51 8D 69 42 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000242698D5160, 40 bytes long.
 Data: <P&#204; iB     &#142;iB   > 50 CC 8D 69 42 02 00 00 90 01 8E 69 42 02 00 00 
{67} normal block at 0x00000242698DD420, 16 bytes long.
 Data: < &#234;( &#246;           > 80 EA 28 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000242698DD7E0, 16 bytes long.
 Data: <@&#233;( &#246;           > 40 E9 28 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000242698DD9C0, 16 bytes long.
 Data: <&#248;W% &#246;           > F8 57 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000242698DD920, 16 bytes long.
 Data: <&#216;W% &#246;           > D8 57 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000242698DCF70, 16 bytes long.
 Data: <P % &#246;           > 50 04 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000242698DD0B0, 16 bytes long.
 Data: <0 % &#246;           > 30 04 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000242698DD330, 16 bytes long.
 Data: <&#224; % &#246;           > E0 02 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000242698DCE80, 16 bytes long.
 Data: <  % &#246;           > 10 04 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000242698DCDE0, 16 bytes long.
 Data: <p % &#246;           > 70 04 25 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000242698DD3D0, 16 bytes long.
 Data: < &#192;# &#246;           > 18 C0 23 0D F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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