Task 38583509

Name PFKFB3_A26_A11_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND0675_0
Workunit 31547625
Created 14 Dec 2025, 7:31:09 UTC
Sent 14 Dec 2025, 7:31:13 UTC
Report deadline 19 Dec 2025, 7:31:13 UTC
Received 14 Dec 2025, 13:10:28 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639244
Run time 5 hours 35 min 22 sec
CPU time 5 hours 33 min 10 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,256.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 786.42 MB
Peak swap size 6.86 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:33:13 (27192): wrapper (7.9.26016): starting
01:33:13 (27192): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A11_0.pdb
QB_A26_A11_0.xml
QB_A26_A11_equil.pdb
QB_A26_A11.inpcrd
QB_A26_A11_input.yaml
QB_A26_A11_mdlambda.pdb
QB_A26_A11_min.pdb
QB_A26_A11_npt.pdb
QB_A26_A11.pdb
QB_A26_A11.prmtop
QB_A26_A11_sys.xml
QB_A26_A11_therm.pdb
run.bat
run.sh
01:33:15 (27192): Library/usr/bin/tar.exe exited; CPU time 0.015625
01:33:15 (27192): 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\12\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\12\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
07:07:57 (27192): C:/Windows/system32/cmd.exe exited; CPU time 19990.421875
07:07:57 (27192): 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: 444549823 bytes.
Dumping objects ->
{3835570} normal block at 0x000001BBD3D44F80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x000001BBD3D44E30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835548} normal block at 0x000001BBD3D44D50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835537} normal block at 0x000001BBD3D44CE0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835526} normal block at 0x000001BBD3D451B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835495} normal block at 0x000001BBD5997980, 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) : {3835482} normal block at 0x000001BBD3D3DEE0, 8 bytes long.
 Data: <  &#204;&#211;&#187;   > 00 00 CC D3 BB 01 00 00 
{3833959} normal block at 0x000001BBD3D3D3F0, 8 bytes long.
 Data: < >&#162;&#213;&#187;   > 80 3E A2 D5 BB 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001BBD3D31D90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001BBD3D2F350, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001BBD3D45BF0, 16 bytes long.
 Data: <hk&#212;&#211;&#187;           > 68 6B D4 D3 BB 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001BBD3D46230, 16 bytes long.
 Data: <@k&#212;&#211;&#187;           > 40 6B D4 D3 BB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BBD3D41A10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001BBD3D45C40, 16 bytes long.
 Data: < k&#212;&#211;&#187;           > 18 6B D4 D3 BB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BBD3D45FB0, 16 bytes long.
 Data: <&#240;j&#212;&#211;&#187;           > F0 6A D4 D3 BB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BBD3D46280, 16 bytes long.
 Data: <&#200;j&#212;&#211;&#187;           > C8 6A D4 D3 BB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BBD3D461E0, 16 bytes long.
 Data: <&#160;j&#212;&#211;&#187;           > A0 6A D4 D3 BB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001BBD3D45220, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001BBD3D46730, 16 bytes long.
 Data: <X&#182;&#210;&#211;&#187;           > 58 B6 D2 D3 BB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BBD3D416B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001BBD3D45970, 16 bytes long.
 Data: <0&#182;&#210;&#211;&#187;           > 30 B6 D2 D3 BB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BBD3D45B50, 16 bytes long.
 Data: < &#182;&#210;&#211;&#187;           > 08 B6 D2 D3 BB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BBD3D460F0, 16 bytes long.
 Data: <&#224;&#181;&#210;&#211;&#187;           > E0 B5 D2 D3 BB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BBD3D458D0, 16 bytes long.
 Data: <&#184;&#181;&#210;&#211;&#187;           > B8 B5 D2 D3 BB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BBD3D45880, 16 bytes long.
 Data: < &#181;&#210;&#211;&#187;           > 90 B5 D2 D3 BB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BBD3D467D0, 16 bytes long.
 Data: <h&#181;&#210;&#211;&#187;           > 68 B5 D2 D3 BB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BBD3D41890, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001BBD3D45DD0, 16 bytes long.
 Data: <@&#181;&#210;&#211;&#187;           > 40 B5 D2 D3 BB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BBD3D2B540, 320 bytes long.
 Data: <&#208;]&#212;&#211;&#187;     &#212;&#211;&#187;   > D0 5D D4 D3 BB 01 00 00 90 18 D4 D3 BB 01 00 00 
{275} normal block at 0x000001BBD3D46460, 16 bytes long.
 Data: < j&#212;&#211;&#187;           > 80 6A D4 D3 BB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BBD3D46780, 16 bytes long.
 Data: <Xj&#212;&#211;&#187;           > 58 6A D4 D3 BB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BBD3D41830, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001BBD3D46550, 16 bytes long.
 Data: <0j&#212;&#211;&#187;           > 30 6A D4 D3 BB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BBD3D417D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001BBD3D46410, 16 bytes long.
 Data: <xi&#212;&#211;&#187;           > 78 69 D4 D3 BB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BBD3D463C0, 16 bytes long.
 Data: <Pi&#212;&#211;&#187;           > 50 69 D4 D3 BB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BBD3D45B00, 16 bytes long.
 Data: <(i&#212;&#211;&#187;           > 28 69 D4 D3 BB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BBD3D45C90, 16 bytes long.
 Data: < i&#212;&#211;&#187;           > 00 69 D4 D3 BB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BBD3D45A60, 16 bytes long.
 Data: <&#216;h&#212;&#211;&#187;           > D8 68 D4 D3 BB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001BBD3D45920, 16 bytes long.
 Data: <&#176;h&#212;&#211;&#187;           > B0 68 D4 D3 BB 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001BBD3D45D80, 16 bytes long.
 Data: < O&#212;&#211;&#187;           > 10 4F D4 D3 BB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BBD3D44F10, 40 bytes long.
 Data: < ]&#212;&#211;&#187;    y &#213;&#187;   > 80 5D D4 D3 BB 01 00 00 80 79 99 D5 BB 01 00 00 
{261} normal block at 0x000001BBD3D46190, 16 bytes long.
 Data: < h&#212;&#211;&#187;           > 90 68 D4 D3 BB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BBD3D46500, 16 bytes long.
 Data: <hh&#212;&#211;&#187;           > 68 68 D4 D3 BB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BBD3D41590, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001BBD3D45A10, 16 bytes long.
 Data: <@h&#212;&#211;&#187;           > 40 68 D4 D3 BB 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001BBD3D46840, 992 bytes long.
 Data: < Z&#212;&#211;&#187;     &#212;&#211;&#187;   > 10 5A D4 D3 BB 01 00 00 90 15 D4 D3 BB 01 00 00 
{93} normal block at 0x000001BBD3D41770, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001BBD3D3D990, 16 bytes long.
 Data: <&#208;&#221;&#210;&#211;&#187;           > D0 DD D2 D3 BB 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001BBD3D2DDD0, 40 bytes long.
 Data: < &#217;&#211;&#211;&#187;   p &#212;&#211;&#187;   > 90 D9 D3 D3 BB 01 00 00 70 17 D4 D3 BB 01 00 00 
{70} normal block at 0x000001BBD3D3D1C0, 16 bytes long.
 Data: < &#234; q&#246;           > 80 EA 8D 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001BBD3D3D0D0, 16 bytes long.
 Data: <@&#233; q&#246;           > 40 E9 8D 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001BBD3D3D5D0, 16 bytes long.
 Data: <&#248;W&#138;q&#246;           > F8 57 8A 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001BBD3D3DDF0, 16 bytes long.
 Data: <&#216;W&#138;q&#246;           > D8 57 8A 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001BBD3D3D080, 16 bytes long.
 Data: <P &#138;q&#246;           > 50 04 8A 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001BBD3D3D6C0, 16 bytes long.
 Data: <0 &#138;q&#246;           > 30 04 8A 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001BBD3D3DA30, 16 bytes long.
 Data: <&#224; &#138;q&#246;           > E0 02 8A 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001BBD3D3DE40, 16 bytes long.
 Data: <  &#138;q&#246;           > 10 04 8A 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BBD3D3D8A0, 16 bytes long.
 Data: <p &#138;q&#246;           > 70 04 8A 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BBD3D3DBC0, 16 bytes long.
 Data: < &#192; q&#246;           > 18 C0 88 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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