Task 38583342

Name PFKFB3_A02_A12_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND6943_0
Workunit 31547488
Created 14 Dec 2025, 2:01:10 UTC
Sent 14 Dec 2025, 2:01:16 UTC
Report deadline 19 Dec 2025, 2:01:16 UTC
Received 14 Dec 2025, 8:21:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622154
Run time 5 hours 58 min 46 sec
CPU time 5 hours 42 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,723.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 762.14 MB
Peak swap size 6.97 GB
Peak disk usage 5.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
19:09:45 (363020): wrapper (7.9.26016): starting
19:09:45 (363020): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A12_0.pdb
QB_A02_A12_0.xml
QB_A02_A12_equil.pdb
QB_A02_A12.inpcrd
QB_A02_A12_input.yaml
QB_A02_A12_mdlambda.pdb
QB_A02_A12_min.pdb
QB_A02_A12_npt.pdb
QB_A02_A12.pdb
QB_A02_A12.prmtop
QB_A02_A12_sys.xml
QB_A02_A12_therm.pdb
run.bat
run.sh
19:09:47 (363020): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:09:47 (363020): 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) : {3835198} normal block at 0x000001CA4D3EE6E0, 8 bytes long.
 Data: <   N    > 00 00 D3 4E CA 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001CA4F015200, 1080 bytes long.
 Data: <        <       > 98 A2 05 00 CD CD CD CD 3C 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001CA4D3E1B60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
01:14:08 (406048): wrapper (7.9.26016): starting
01:14:08 (406048): 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
01:18:05 (406048): C:/Windows/system32/cmd.exe exited; CPU time 135.875000
01:18:05 (406048): 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: 4512550 bytes.
Dumping objects ->
{3849969} normal block at 0x000001CD06FD56E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849958} normal block at 0x000001CD06FD5DE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849947} normal block at 0x000001CD06FD5D00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3849936} normal block at 0x000001CD06FD5D70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3849925} normal block at 0x000001CD06FD5980, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3849894} normal block at 0x000001CD08D98390, 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) : {3849881} normal block at 0x000001CD06FCE4C0, 8 bytes long.
 Data: <  M &#205;   > 00 00 4D 07 CD 01 00 00 
{3848644} normal block at 0x000001CD06FCE560, 8 bytes long.
 Data: <`&#234;  &#205;   > 60 EA 0A 07 CD 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001CD06FC1850, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001CD06FC1E60, 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 0x000001CD06FD67F0, 16 bytes long.
 Data: <&#216;u&#253; &#205;           > D8 75 FD 06 CD 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CD06FD6340, 16 bytes long.
 Data: <&#176;u&#253; &#205;           > B0 75 FD 06 CD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CD06FD0CB0, 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 0x000001CD06FD62F0, 16 bytes long.
 Data: < u&#253; &#205;           > 88 75 FD 06 CD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CD06FD6ED0, 16 bytes long.
 Data: <`u&#253; &#205;           > 60 75 FD 06 CD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001CD06FD6700, 16 bytes long.
 Data: <8u&#253; &#205;           > 38 75 FD 06 CD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CD06FD6CA0, 16 bytes long.
 Data: < u&#253; &#205;           > 10 75 FD 06 CD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001CD06FD5BB0, 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 0x000001CD06FD6D90, 16 bytes long.
 Data: <&#248;&#243;&#251; &#205;           > F8 F3 FB 06 CD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CD06FD0D10, 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 0x000001CD06FD66B0, 16 bytes long.
 Data: <&#208;&#243;&#251; &#205;           > D0 F3 FB 06 CD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CD06FD6A20, 16 bytes long.
 Data: <&#168;&#243;&#251; &#205;           > A8 F3 FB 06 CD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CD06FD6750, 16 bytes long.
 Data: < &#243;&#251; &#205;           > 80 F3 FB 06 CD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CD06FD6520, 16 bytes long.
 Data: <X&#243;&#251; &#205;           > 58 F3 FB 06 CD 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001CD06FD6C00, 16 bytes long.
 Data: <0&#243;&#251; &#205;           > 30 F3 FB 06 CD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CD06FD71F0, 16 bytes long.
 Data: < &#243;&#251; &#205;           > 08 F3 FB 06 CD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001CD06FD04D0, 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 0x000001CD06FD6890, 16 bytes long.
 Data: <&#224;&#242;&#251; &#205;           > E0 F2 FB 06 CD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CD06FBF2E0, 320 bytes long.
 Data: < h&#253; &#205;   &#208; &#253; &#205;   > 90 68 FD 06 CD 01 00 00 D0 04 FD 06 CD 01 00 00 
{276} normal block at 0x000001CD06FD71A0, 16 bytes long.
 Data: <&#240;t&#253; &#205;           > F0 74 FD 06 CD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CD06FD68E0, 16 bytes long.
 Data: <&#200;t&#253; &#205;           > C8 74 FD 06 CD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001CD06FD0770, 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 0x000001CD06FD65C0, 16 bytes long.
 Data: <&#160;t&#253; &#205;           > A0 74 FD 06 CD 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CD06FD0830, 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 0x000001CD06FD64D0, 16 bytes long.
 Data: <&#232;s&#253; &#205;           > E8 73 FD 06 CD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CD06FD6BB0, 16 bytes long.
 Data: <&#192;s&#253; &#205;           > C0 73 FD 06 CD 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CD06FD7150, 16 bytes long.
 Data: < s&#253; &#205;           > 98 73 FD 06 CD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001CD06FD6480, 16 bytes long.
 Data: <ps&#253; &#205;           > 70 73 FD 06 CD 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CD06FD6570, 16 bytes long.
 Data: <Hs&#253; &#205;           > 48 73 FD 06 CD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CD06FD70B0, 16 bytes long.
 Data: < s&#253; &#205;           > 20 73 FD 06 CD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CD06FD6E30, 16 bytes long.
 Data: <0X&#253; &#205;           > 30 58 FD 06 CD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CD06FD5830, 40 bytes long.
 Data: <0n&#253; &#205;    &#131;&#217; &#205;   > 30 6E FD 06 CD 01 00 00 90 83 D9 08 CD 01 00 00 
{262} normal block at 0x000001CD06FD6660, 16 bytes long.
 Data: < s&#253; &#205;           > 00 73 FD 06 CD 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CD06FD63E0, 16 bytes long.
 Data: <&#216;r&#253; &#205;           > D8 72 FD 06 CD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001CD06FD0410, 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 0x000001CD06FD7240, 16 bytes long.
 Data: <&#176;r&#253; &#205;           > B0 72 FD 06 CD 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001CD06FD72B0, 992 bytes long.
 Data: <@r&#253; &#205;     &#253; &#205;   > 40 72 FD 06 CD 01 00 00 10 04 FD 06 CD 01 00 00 
{94} normal block at 0x000001CD06FD0B90, 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 0x000001CD06FCE0B0, 16 bytes long.
 Data: <p	&#252; &#205;           > 70 09 FC 06 CD 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001CD06FC0970, 40 bytes long.
 Data: <&#176;&#224;&#252; &#205;     &#253; &#205;   > B0 E0 FC 06 CD 01 00 00 90 0B FD 06 CD 01 00 00 
{71} normal block at 0x000001CD06FCDAC0, 16 bytes long.
 Data: < &#234;x&#195;&#247;           > 80 EA 78 C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CD06FCE6F0, 16 bytes long.
 Data: <@&#233;x&#195;&#247;           > 40 E9 78 C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CD06FCE8D0, 16 bytes long.
 Data: <&#248;Wu&#195;&#247;           > F8 57 75 C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CD06FCE330, 16 bytes long.
 Data: <&#216;Wu&#195;&#247;           > D8 57 75 C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CD06FCE970, 16 bytes long.
 Data: <P u&#195;&#247;           > 50 04 75 C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CD06FCE740, 16 bytes long.
 Data: <0 u&#195;&#247;           > 30 04 75 C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CD06FCDF70, 16 bytes long.
 Data: <&#224; u&#195;&#247;           > E0 02 75 C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001CD06FCE880, 16 bytes long.
 Data: <  u&#195;&#247;           > 10 04 75 C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001CD06FCDF20, 16 bytes long.
 Data: <p u&#195;&#247;           > 70 04 75 C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001CD06FCDBB0, 16 bytes long.
 Data: < &#192;s&#195;&#247;           > 18 C0 73 C3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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