Task 38584608

Name PFKFB3_A12_A10_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-3-5-RND4018_0
Workunit 31548158
Created 17 Dec 2025, 19:11:56 UTC
Sent 17 Dec 2025, 19:11:59 UTC
Report deadline 22 Dec 2025, 19:11:59 UTC
Received 18 Dec 2025, 13:55:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 629435
Run time 6 hours 18 min 18 sec
CPU time 6 hours 13 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,880.70 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 765.25 MB
Peak swap size 7.03 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>7.16.11</core_client_version>
<![CDATA[
<stderr_txt>
04:16:02 (40292): wrapper (7.9.26016): starting
04:16:02 (40292): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A10_0.pdb
QB_A12_A10_0.xml
QB_A12_A10_equil.pdb
QB_A12_A10.inpcrd
QB_A12_A10_input.yaml
QB_A12_A10_mdlambda.pdb
QB_A12_A10_min.pdb
QB_A12_A10_npt.pdb
QB_A12_A10.pdb
QB_A12_A10.prmtop
QB_A12_A10_sys.xml
QB_A12_A10_therm.pdb
run.bat
run.sh
04:16:05 (40292): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:16:05 (40292): 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 'H:\ProgramData\BOINC\slots\8\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 'H:\ProgramData\BOINC\slots\8\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) : {3835297} normal block at 0x000001F59F9EE930, 8 bytes long.
 Data: <        > 00 00 EA 9F F5 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3834076} normal block at 0x000001F59F9DDC50, 1080 bytes long.
 Data: < ]              > 20 5D 00 00 CD CD CD CD BC 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001F59F9E1320, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
20:02:35 (6860): wrapper (7.9.26016): starting
20:02:35 (6860): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
&#131;T&#131;u&#131;f&#131;B&#131;&#140;&#131;N&#131;g&#131;&#138;&#130;&#220;&#130;&#189;&#130;&#205;&#131;t&#131;@&#131;C&#131;&#139; H:\ProgramData\BOINC\slots\8\tmp &#130;&#205;&#138;&#249;&#130;&#201;&#145;&#182;&#141;&#221;&#130;&#181;&#130;&#220;&#130;&#183;&#129;B
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
22:09:29 (6860): C:/Windows/system32/cmd.exe exited; CPU time 7513.046875
22:09:29 (6860): 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: 138048182 bytes.
Dumping objects ->
{3850068} normal block at 0x000001F1AC8B15D0, 48 bytes long.
 Data: <PATH=H:\ProgramD> 50 41 54 48 3D 48 3A 5C 50 72 6F 67 72 61 6D 44 
{3850057} normal block at 0x000001F1AC8B1640, 48 bytes long.
 Data: <HOME=H:\ProgramD> 48 4F 4D 45 3D 48 3A 5C 50 72 6F 67 72 61 6D 44 
{3850046} normal block at 0x000001F1AC8B11E0, 48 bytes long.
 Data: <TMP=H:\ProgramDa> 54 4D 50 3D 48 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3850035} normal block at 0x000001F1AC8B1410, 48 bytes long.
 Data: <TEMP=H:\ProgramD> 54 45 4D 50 3D 48 3A 5C 50 72 6F 67 72 61 6D 44 
{3850024} normal block at 0x000001F1AC8B0E60, 48 bytes long.
 Data: <TMPDIR=H:\Progra> 54 4D 50 44 49 52 3D 48 3A 5C 50 72 6F 67 72 61 
{3849993} normal block at 0x000001F1AC9A3D90, 64 bytes long.
 Data: <PATH=H:\ProgramD> 50 41 54 48 3D 48 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3849980} normal block at 0x000001F1AAADDC30, 8 bytes long.
 Data: <  &#223;&#170;    > 00 00 DF AA F1 01 00 00 
{3848760} normal block at 0x000001F1AAADE090, 8 bytes long.
 Data: <`  &#172;    > 60 E5 8B AC F1 01 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x000001F1AAAD08D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001F1AAAD7290, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x000001F1AAAE6810, 16 bytes long.
 Data: <&#168;p&#174;&#170;            > A8 70 AE AA F1 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001F1AAAE5FA0, 16 bytes long.
 Data: < p&#174;&#170;            > 80 70 AE AA F1 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001F1AAADF810, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x000001F1AAAE5F50, 16 bytes long.
 Data: <Xp&#174;&#170;            > 58 70 AE AA F1 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001F1AAAE6D10, 16 bytes long.
 Data: <0p&#174;&#170;            > 30 70 AE AA F1 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F1AAAE6950, 16 bytes long.
 Data: < p&#174;&#170;            > 08 70 AE AA F1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F1AAAE6AE0, 16 bytes long.
 Data: < o&#174;&#170;            > E0 6F AE AA F1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F1AAAE1C90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x000001F1AAAE5E60, 16 bytes long.
 Data: <&#216; &#172;&#170;            > D8 FE AC AA F1 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F1AAADFF90, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x000001F1AAAE5E10, 16 bytes long.
 Data: <&#176; &#172;&#170;            > B0 FE AC AA F1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F1AAAE6540, 16 bytes long.
 Data: <  &#172;&#170;            > 88 FE AC AA F1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F1AAAE6B30, 16 bytes long.
 Data: <` &#172;&#170;            > 60 FE AC AA F1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F1AAAE62C0, 16 bytes long.
 Data: <8 &#172;&#170;            > 38 FE AC AA F1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F1AAAE6860, 16 bytes long.
 Data: <  &#172;&#170;            > 10 FE AC AA F1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F1AAAE66D0, 16 bytes long.
 Data: <  &#172;&#170;            > E8 FD AC AA F1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F1AAAE0650, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x000001F1AAAE6C70, 16 bytes long.
 Data: <&#192; &#172;&#170;            > C0 FD AC AA F1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F1AAACFDC0, 320 bytes long.
 Data: <pl&#174;&#170;    P &#174;&#170;    > 70 6C AE AA F1 01 00 00 50 06 AE AA F1 01 00 00 
{281} normal block at 0x000001F1AAAE6A90, 16 bytes long.
 Data: <&#192;o&#174;&#170;            > C0 6F AE AA F1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F1AAAE6090, 16 bytes long.
 Data: < o&#174;&#170;            > 98 6F AE AA F1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F1AAADF9F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x000001F1AAAE6A40, 16 bytes long.
 Data: <po&#174;&#170;            > 70 6F AE AA F1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F1AAADF750, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x000001F1AAAE67C0, 16 bytes long.
 Data: <&#184;n&#174;&#170;            > B8 6E AE AA F1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F1AAAE69A0, 16 bytes long.
 Data: < n&#174;&#170;            > 90 6E AE AA F1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F1AAAE69F0, 16 bytes long.
 Data: <hn&#174;&#170;            > 68 6E AE AA F1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F1AAAE6900, 16 bytes long.
 Data: <@n&#174;&#170;            > 40 6E AE AA F1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F1AAAE6270, 16 bytes long.
 Data: < n&#174;&#170;            > 18 6E AE AA F1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F1AAAE6180, 16 bytes long.
 Data: < m&#174;&#170;            > F0 6D AE AA F1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F1AAAE6130, 16 bytes long.
 Data: <&#192; &#174;&#170;            > C0 1E AE AA F1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F1AAAE1EC0, 40 bytes long.
 Data: <0a&#174;&#170;     = &#172;    > 30 61 AE AA F1 01 00 00 90 3D 9A AC F1 01 00 00 
{267} normal block at 0x000001F1AAAE6590, 16 bytes long.
 Data: <&#208;m&#174;&#170;            > D0 6D AE AA F1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F1AAAE5F00, 16 bytes long.
 Data: <&#168;m&#174;&#170;            > A8 6D AE AA F1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F1AAADF930, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x000001F1AAAE5DC0, 16 bytes long.
 Data: < m&#174;&#170;            > 80 6D AE AA F1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F1AAAE6D80, 992 bytes long.
 Data: <&#192;]&#174;&#170;    0 &#173;&#170;    > C0 5D AE AA F1 01 00 00 30 F9 AD AA F1 01 00 00 
{99} normal block at 0x000001F1AAADFED0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x000001F1AAADDB40, 16 bytes long.
 Data: <&#208;!&#174;&#170;            > D0 21 AE AA F1 01 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x000001F1AAAE21D0, 40 bytes long.
 Data: <@&#219;&#173;&#170;    &#208; &#173;&#170;    > 40 DB AD AA F1 01 00 00 D0 FE AD AA F1 01 00 00 
{74} normal block at 0x000001F1AAADDF00, 16 bytes long.
 Data: <   "            > 80 EA 1C 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001F1AAADDA00, 16 bytes long.
 Data: <@  "            > 40 E9 1C 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F1AAADD4B0, 16 bytes long.
 Data: < W "            > F8 57 19 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F1AAADDFF0, 16 bytes long.
 Data: <&#216;W "            > D8 57 19 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F1AAADE130, 16 bytes long.
 Data: <P  "            > 50 04 19 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F1AAADD960, 16 bytes long.
 Data: <0  "            > 30 04 19 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F1AAADE270, 16 bytes long.
 Data: <   "            > E0 02 19 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F1AAADDF50, 16 bytes long.
 Data: <   "            > 10 04 19 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F1AAADE3B0, 16 bytes long.
 Data: <p  "            > 70 04 19 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F1AAADDAF0, 16 bytes long.
 Data: < &#192; "            > 18 C0 17 22 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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