Task 38581108

Name PFKFB3_A14_A08_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND9736_0
Workunit 31545634
Created 12 Dec 2025, 10:34:32 UTC
Sent 12 Dec 2025, 10:34:52 UTC
Report deadline 17 Dec 2025, 10:34:52 UTC
Received 12 Dec 2025, 22:17:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550227
Run time 11 hours 4 min 46 sec
CPU time 10 hours 30 min 19 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 735.65 MB
Peak swap size 5.32 GB
Peak disk usage 3.71 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:08:18 (17512): wrapper (7.9.26016): starting
03:08:18 (17512): 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
03:08:22 (17512): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:08:22 (17512): 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
14:10:48 (17512): C:/Windows/system32/cmd.exe exited; CPU time 37819.578125
14:10:48 (17512): 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: 576593823 bytes.
Dumping objects ->
{3835215} normal block at 0x000002B72EFDAF80, 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 0x000002B72EFDB300, 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 0x000002B72EFDB370, 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 0x000002B72EFDB220, 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 0x000002B72EFDAD50, 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 0x000002B730AABAC0, 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 0x000002B72EFAF880, 8 bytes long.
 Data: <  &#138;0&#183;   > 00 00 8A 30 B7 02 00 00 
{3833943} normal block at 0x000002B72EFAF6F0, 8 bytes long.
 Data: <  &#181;0&#183;   > 20 12 B5 30 B7 02 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000002B72EFB16E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002B72EF9BBD0, 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 0x000002B72EFA7A90, 16 bytes long.
 Data: <&#216;;&#251;.&#183;           > D8 3B FB 2E B7 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002B72EFA7A40, 16 bytes long.
 Data: <&#176;;&#251;.&#183;           > B0 3B FB 2E B7 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002B72EFAC660, 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 0x000002B72EFA79A0, 16 bytes long.
 Data: < ;&#251;.&#183;           > 88 3B FB 2E B7 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002B72EFA78B0, 16 bytes long.
 Data: <`;&#251;.&#183;           > 60 3B FB 2E B7 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002B72EFA7810, 16 bytes long.
 Data: <8;&#251;.&#183;           > 38 3B FB 2E B7 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002B72EFA7630, 16 bytes long.
 Data: < ;&#251;.&#183;           > 10 3B FB 2E B7 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002B72EFADBC0, 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 0x000002B72EFA74F0, 16 bytes long.
 Data: < _&#249;.&#183;           > 98 5F F9 2E B7 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002B72EFABF40, 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 0x000002B72EFA74A0, 16 bytes long.
 Data: <p_&#249;.&#183;           > 70 5F F9 2E B7 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002B72EFA70E0, 16 bytes long.
 Data: <H_&#249;.&#183;           > 48 5F F9 2E B7 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002B72EFA7450, 16 bytes long.
 Data: < _&#249;.&#183;           > 20 5F F9 2E B7 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002B72EFA79F0, 16 bytes long.
 Data: <&#248;^&#249;.&#183;           > F8 5E F9 2E B7 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002B72EFAFB50, 16 bytes long.
 Data: <&#208;^&#249;.&#183;           > D0 5E F9 2E B7 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002B72EFAF790, 16 bytes long.
 Data: <&#168;^&#249;.&#183;           > A8 5E F9 2E B7 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002B72EFABEE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x000002B72EFAFA60, 16 bytes long.
 Data: < ^&#249;.&#183;           > 80 5E F9 2E B7 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002B72EF95E80, 320 bytes long.
 Data: <`&#250;&#250;.&#183;   &#224;&#190;&#250;.&#183;   > 60 FA FA 2E B7 02 00 00 E0 BE FA 2E B7 02 00 00 
{267} normal block at 0x000002B72EFAFC40, 16 bytes long.
 Data: <&#240;:&#251;.&#183;           > F0 3A FB 2E B7 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002B72EFAFA10, 16 bytes long.
 Data: <&#200;:&#251;.&#183;           > C8 3A FB 2E B7 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002B72EFABCA0, 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 0x000002B72EFAFC90, 16 bytes long.
 Data: <&#160;:&#251;.&#183;           > A0 3A FB 2E B7 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002B72EFAC5A0, 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 0x000002B72EFAFB00, 16 bytes long.
 Data: <&#232;9&#251;.&#183;           > E8 39 FB 2E B7 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002B72EFAF740, 16 bytes long.
 Data: <&#192;9&#251;.&#183;           > C0 39 FB 2E B7 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002B72EFAFBA0, 16 bytes long.
 Data: < 9&#251;.&#183;           > 98 39 FB 2E B7 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002B72EFAFBF0, 16 bytes long.
 Data: <p9&#251;.&#183;           > 70 39 FB 2E B7 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002B72EFAF6A0, 16 bytes long.
 Data: <H9&#251;.&#183;           > 48 39 FB 2E B7 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002B72EFAF9C0, 16 bytes long.
 Data: < 9&#251;.&#183;           > 20 39 FB 2E B7 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002B72EFAF830, 16 bytes long.
 Data: <@&#223;&#250;.&#183;           > 40 DF FA 2E B7 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002B72EFADF40, 40 bytes long.
 Data: <0&#248;&#250;.&#183;   &#192;&#186;&#170;0&#183;   > 30 F8 FA 2E B7 02 00 00 C0 BA AA 30 B7 02 00 00 
{253} normal block at 0x000002B72EFAFD80, 16 bytes long.
 Data: < 9&#251;.&#183;           > 00 39 FB 2E B7 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000002B72EFAF920, 16 bytes long.
 Data: <&#216;8&#251;.&#183;           > D8 38 FB 2E B7 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002B72EFAC420, 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 0x000002B72EFAF650, 16 bytes long.
 Data: <&#176;8&#251;.&#183;           > B0 38 FB 2E B7 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000002B72EFB38B0, 992 bytes long.
 Data: <P&#246;&#250;.&#183;    &#196;&#250;.&#183;   > 50 F6 FA 2E B7 02 00 00 20 C4 FA 2E B7 02 00 00 
{85} normal block at 0x000002B72EFAC780, 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 0x000002B72EFA7220, 16 bytes long.
 Data: <p&#218;&#250;.&#183;           > 70 DA FA 2E B7 02 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000002B72EFADA70, 40 bytes long.
 Data: < r&#250;.&#183;    &#199;&#250;.&#183;   > 20 72 FA 2E B7 02 00 00 80 C7 FA 2E B7 02 00 00 
{62} normal block at 0x000002B72EFA7DB0, 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 0x000002B72EFA77C0, 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 0x000002B72EFA7130, 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 0x000002B72EFA7CC0, 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 0x000002B72EFA71D0, 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 0x000002B72EFA75E0, 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 0x000002B72EFA7310, 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 0x000002B72EFA7590, 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 0x000002B72EFA7360, 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 0x000002B72EFA7E00, 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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