Task 38581112

Name PFKFB3_A15_A03_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND6261_0
Workunit 31545638
Created 12 Dec 2025, 10:34:47 UTC
Sent 12 Dec 2025, 10:34:52 UTC
Report deadline 17 Dec 2025, 10:34:52 UTC
Received 13 Dec 2025, 0:37:07 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550227
Run time 12 hours 11 min 52 sec
CPU time 11 hours 34 min 21 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,809.25 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 743.88 MB
Peak swap size 5.33 GB
Peak disk usage 3.62 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:21:54 (9780): wrapper (7.9.26016): starting
04:21:54 (9780): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A03_0.pdb
QB_A15_A03_0.xml
QB_A15_A03_equil.pdb
QB_A15_A03.inpcrd
QB_A15_A03_input.yaml
QB_A15_A03_mdlambda.pdb
QB_A15_A03_min.pdb
QB_A15_A03_npt.pdb
QB_A15_A03.pdb
QB_A15_A03.prmtop
QB_A15_A03_sys.xml
QB_A15_A03_therm.pdb
run.bat
run.sh
04:21:58 (9780): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:21:58 (9780): 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\3\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\3\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
16:32:10 (9780): C:/Windows/system32/cmd.exe exited; CPU time 41661.390625
16:32:10 (9780): 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: 638972033 bytes.
Dumping objects ->
{3835215} normal block at 0x000002635789C2F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x000002635789C6E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x000002635789C670, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835182} normal block at 0x000002635789C8A0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x000002635789CA60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835140} normal block at 0x000002635798DBC0, 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) : {3835127} normal block at 0x0000026355D40BF0, 8 bytes long.
 Data: <  &#138;Wc   > 00 00 8A 57 63 02 00 00 
{3833943} normal block at 0x0000026355D40BA0, 8 bytes long.
 Data: <@&#145;&#158;Wc   > 40 91 9E 57 63 02 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x0000026355D425A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000026355D3E370, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x0000026355D381E0, 16 bytes long.
 Data: < F&#212;Uc           > 98 46 D4 55 63 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000026355D380F0, 16 bytes long.
 Data: <pF&#212;Uc           > 70 46 D4 55 63 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000026355D3CD40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x0000026355D38AA0, 16 bytes long.
 Data: <HF&#212;Uc           > 48 46 D4 55 63 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000026355D38140, 16 bytes long.
 Data: < F&#212;Uc           > 20 46 D4 55 63 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000026355D38000, 16 bytes long.
 Data: <&#248;E&#212;Uc           > F8 45 D4 55 63 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000026355D38A50, 16 bytes long.
 Data: <&#208;E&#212;Uc           > D0 45 D4 55 63 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000026355D3E930, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x0000026355D37F60, 16 bytes long.
 Data: < _&#210;Uc           > 98 5F D2 55 63 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000026355D3CC80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x0000026355D385A0, 16 bytes long.
 Data: <p_&#210;Uc           > 70 5F D2 55 63 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000026355D389B0, 16 bytes long.
 Data: <H_&#210;Uc           > 48 5F D2 55 63 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000026355D38960, 16 bytes long.
 Data: < _&#210;Uc           > 20 5F D2 55 63 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000026355D38500, 16 bytes long.
 Data: <&#248;^&#210;Uc           > F8 5E D2 55 63 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000026355D405B0, 16 bytes long.
 Data: <&#208;^&#210;Uc           > D0 5E D2 55 63 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000026355D40560, 16 bytes long.
 Data: <&#168;^&#210;Uc           > A8 5E D2 55 63 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000026355D3CB00, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{269} normal block at 0x0000026355D40B50, 16 bytes long.
 Data: < ^&#210;Uc           > 80 5E D2 55 63 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000026355D25E80, 320 bytes long.
 Data: <P &#212;Uc    &#203;&#211;Uc   > 50 0B D4 55 63 02 00 00 00 CB D3 55 63 02 00 00 
{267} normal block at 0x0000026355D409C0, 16 bytes long.
 Data: <&#176;E&#212;Uc           > B0 45 D4 55 63 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000026355D40970, 16 bytes long.
 Data: < E&#212;Uc           > 88 45 D4 55 63 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000026355D3D940, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x0000026355D40920, 16 bytes long.
 Data: <`E&#212;Uc           > 60 45 D4 55 63 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000026355D3D520, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x0000026355D40B00, 16 bytes long.
 Data: <&#168;D&#212;Uc           > A8 44 D4 55 63 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000026355D40C40, 16 bytes long.
 Data: < D&#212;Uc           > 80 44 D4 55 63 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000026355D40650, 16 bytes long.
 Data: <XD&#212;Uc           > 58 44 D4 55 63 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000026355D40A60, 16 bytes long.
 Data: <0D&#212;Uc           > 30 44 D4 55 63 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000026355D40A10, 16 bytes long.
 Data: < D&#212;Uc           > 08 44 D4 55 63 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000026355D40AB0, 16 bytes long.
 Data: <&#224;C&#212;Uc           > E0 43 D4 55 63 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000026355D40600, 16 bytes long.
 Data: < &#237;&#211;Uc           > 90 ED D3 55 63 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000026355D3ED90, 40 bytes long.
 Data: <  &#212;Uc   &#192;&#219; Wc   > 00 06 D4 55 63 02 00 00 C0 DB 98 57 63 02 00 00 
{253} normal block at 0x0000026355D408D0, 16 bytes long.
 Data: <&#192;C&#212;Uc           > C0 43 D4 55 63 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000026355D40510, 16 bytes long.
 Data: < C&#212;Uc           > 98 43 D4 55 63 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000026355D3CE00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x0000026355D40880, 16 bytes long.
 Data: <pC&#212;Uc           > 70 43 D4 55 63 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x0000026355D44370, 992 bytes long.
 Data: <  &#212;Uc    &#206;&#211;Uc   > 80 08 D4 55 63 02 00 00 00 CE D3 55 63 02 00 00 
{85} normal block at 0x0000026355D3D640, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x0000026355D385F0, 16 bytes long.
 Data: <@&#236;&#211;Uc           > 40 EC D3 55 63 02 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x0000026355D3EC40, 40 bytes long.
 Data: <&#240;&#133;&#211;Uc   @&#214;&#211;Uc   > F0 85 D3 55 63 02 00 00 40 D6 D3 55 63 02 00 00 
{62} normal block at 0x0000026355D383C0, 16 bytes long.
 Data: < &#234;&#137;q&#246;           > 80 EA 89 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000026355D388C0, 16 bytes long.
 Data: <@&#233;&#137;q&#246;           > 40 E9 89 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000026355D38AF0, 16 bytes long.
 Data: <&#248;W&#134;q&#246;           > F8 57 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000026355D38320, 16 bytes long.
 Data: <&#216;W&#134;q&#246;           > D8 57 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000026355D37D80, 16 bytes long.
 Data: <P &#134;q&#246;           > 50 04 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000026355D37FB0, 16 bytes long.
 Data: <0 &#134;q&#246;           > 30 04 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000026355D38C80, 16 bytes long.
 Data: <&#224; &#134;q&#246;           > E0 02 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000026355D38820, 16 bytes long.
 Data: <  &#134;q&#246;           > 10 04 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000026355D384B0, 16 bytes long.
 Data: <p &#134;q&#246;           > 70 04 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000026355D38370, 16 bytes long.
 Data: < &#192;&#132;q&#246;           > 18 C0 84 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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