Task 38583506

Name PFKFB3_A14_A08_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND9736_0
Workunit 31547623
Created 14 Dec 2025, 7:26:59 UTC
Sent 14 Dec 2025, 7:27:05 UTC
Report deadline 19 Dec 2025, 7:27:05 UTC
Received 15 Dec 2025, 0:35:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647027
Run time 15 hours 52 min 30 sec
CPU time 15 hours 52 min 30 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,807.01 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 710.86 MB
Peak swap size 12.96 GB
Peak disk usage 3.85 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:48:15 (9664): wrapper (7.9.26016): starting
09:48:15 (9664): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A08_0.pdb
QB_A14_A08_0.xml
QB_A14_A08_equil.pdb
QB_A14_A08.inpcrd
QB_A14_A08_input.yaml
QB_A14_A08_mdlambda.pdb
QB_A14_A08_min.pdb
QB_A14_A08_npt.pdb
QB_A14_A08.pdb
QB_A14_A08.prmtop
QB_A14_A08_sys.xml
QB_A14_A08_therm.pdb
run.bat
run.sh
09:48:17 (9664): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:48:17 (9664): 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\27\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\27\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
01:27:49 (9664): C:/Windows/system32/cmd.exe exited; CPU time 57150.843750
01:27:49 (9664): called boinc_finish(0)
0 bytes in 0 Free Blocks.
496 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: 864325893 bytes.
Dumping objects ->
{3835224} normal block at 0x000002CB23AD0B50, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x000002CB23AD13A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x000002CB23AD1250, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835191} normal block at 0x000002CB23AD0840, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x000002CB23AD0AE0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835149} normal block at 0x000002CB23B7C750, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835138} normal block at 0x000002CB23C22DC0, 120 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) : {3835135} normal block at 0x000002CB22007020, 8 bytes long.
 Data: <  &#138;#&#203;   > 00 00 8A 23 CB 02 00 00 
{3834536} normal block at 0x000002CB23C22C40, 120 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x000002CB22007250, 8 bytes long.
 Data: <&#208; &#176;#&#203;   > D0 10 B0 23 CB 02 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000002CB22012610, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002CB22013550, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x000002CB22013F60, 16 bytes long.
 Data: <&#232;J "&#203;           > E8 4A 01 22 CB 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002CB220136F0, 16 bytes long.
 Data: <&#192;J "&#203;           > C0 4A 01 22 CB 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002CB2200D1F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x000002CB22013F10, 16 bytes long.
 Data: < J "&#203;           > 98 4A 01 22 CB 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002CB220143C0, 16 bytes long.
 Data: <pJ "&#203;           > 70 4A 01 22 CB 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002CB22013830, 16 bytes long.
 Data: <HJ "&#203;           > 48 4A 01 22 CB 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002CB220137E0, 16 bytes long.
 Data: < J "&#203;           > 20 4A 01 22 CB 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002CB2200B7C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x000002CB22013DD0, 16 bytes long.
 Data: <&#232;4 "&#203;           > E8 34 01 22 CB 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002CB2200C950, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x000002CB22014320, 16 bytes long.
 Data: <&#192;4 "&#203;           > C0 34 01 22 CB 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002CB22013920, 16 bytes long.
 Data: < 4 "&#203;           > 98 34 01 22 CB 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002CB22013D80, 16 bytes long.
 Data: <p4 "&#203;           > 70 34 01 22 CB 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002CB220136A0, 16 bytes long.
 Data: <H4 "&#203;           > 48 34 01 22 CB 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002CB22013EC0, 16 bytes long.
 Data: < 4 "&#203;           > 20 34 01 22 CB 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002CB220144B0, 16 bytes long.
 Data: <&#248;3 "&#203;           > F8 33 01 22 CB 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002CB2200C830, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{272} normal block at 0x000002CB22013A10, 16 bytes long.
 Data: <&#208;3 "&#203;           > D0 33 01 22 CB 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002CB220133D0, 320 bytes long.
 Data: < : "&#203;   0&#200; "&#203;   > 10 3A 01 22 CB 02 00 00 30 C8 00 22 CB 02 00 00 
{270} normal block at 0x000002CB22013FB0, 16 bytes long.
 Data: < J "&#203;           > 00 4A 01 22 CB 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002CB22013C90, 16 bytes long.
 Data: <&#216;I "&#203;           > D8 49 01 22 CB 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002CB2200D2B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x000002CB22014460, 16 bytes long.
 Data: <&#176;I "&#203;           > B0 49 01 22 CB 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002CB2200D370, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x000002CB22013C40, 16 bytes long.
 Data: <&#248;H "&#203;           > F8 48 01 22 CB 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002CB22013650, 16 bytes long.
 Data: <&#208;H "&#203;           > D0 48 01 22 CB 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002CB220138D0, 16 bytes long.
 Data: <&#168;H "&#203;           > A8 48 01 22 CB 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002CB22013B00, 16 bytes long.
 Data: < H "&#203;           > 80 48 01 22 CB 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002CB220140F0, 16 bytes long.
 Data: <XH "&#203;           > 58 48 01 22 CB 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002CB22014230, 16 bytes long.
 Data: <0H "&#203;           > 30 48 01 22 CB 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002CB22013E20, 16 bytes long.
 Data: < &#185; "&#203;           > 10 B9 00 22 CB 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002CB2200B910, 40 bytes long.
 Data: < > "&#203;   P&#199;&#183;#&#203;   > 20 3E 01 22 CB 02 00 00 50 C7 B7 23 CB 02 00 00 
{256} normal block at 0x000002CB22013CE0, 16 bytes long.
 Data: < H "&#203;           > 10 48 01 22 CB 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002CB22013E70, 16 bytes long.
 Data: <&#232;G "&#203;           > E8 47 01 22 CB 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002CB2200CBF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x000002CB22013D30, 16 bytes long.
 Data: <&#192;G "&#203;           > C0 47 01 22 CB 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002CB220147C0, 992 bytes long.
 Data: <0= "&#203;   &#240;&#203; "&#203;   > 30 3D 01 22 CB 02 00 00 F0 CB 00 22 CB 02 00 00 
{88} normal block at 0x000002CB2200C710, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x000002CB220066C0, 16 bytes long.
 Data: <&#240;&#178; "&#203;           > F0 B2 00 22 CB 02 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x000002CB2200B2F0, 40 bytes long.
 Data: <&#192;f "&#203;    &#199; "&#203;   > C0 66 00 22 CB 02 00 00 10 C7 00 22 CB 02 00 00 
{65} normal block at 0x000002CB220065D0, 16 bytes long.
 Data: < &#234;&#191;&#201;&#247;           > 80 EA BF C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002CB22006800, 16 bytes long.
 Data: <@&#233;&#191;&#201;&#247;           > 40 E9 BF C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002CB22006990, 16 bytes long.
 Data: <&#248;W&#188;&#201;&#247;           > F8 57 BC C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002CB22007110, 16 bytes long.
 Data: <&#216;W&#188;&#201;&#247;           > D8 57 BC C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002CB22007480, 16 bytes long.
 Data: <P &#188;&#201;&#247;           > 50 04 BC C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002CB22006E40, 16 bytes long.
 Data: <0 &#188;&#201;&#247;           > 30 04 BC C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002CB220074D0, 16 bytes long.
 Data: <&#224; &#188;&#201;&#247;           > E0 02 BC C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002CB22006940, 16 bytes long.
 Data: <  &#188;&#201;&#247;           > 10 04 BC C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002CB22006710, 16 bytes long.
 Data: <p &#188;&#201;&#247;           > 70 04 BC C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002CB22007430, 16 bytes long.
 Data: < &#192;&#186;&#201;&#247;           > 18 C0 BA C9 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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