Task 38581188

Name PFKFB3_A25_A05_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND1307_0
Workunit 31545714
Created 12 Dec 2025, 10:38:03 UTC
Sent 12 Dec 2025, 10:38:23 UTC
Report deadline 17 Dec 2025, 10:38:23 UTC
Received 12 Dec 2025, 19:06:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641471
Run time 4 hours 31 min 2 sec
CPU time 4 hours 7 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,613.61 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 780.29 MB
Peak swap size 8.60 GB
Peak disk usage 3.62 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
14:24:27 (30300): wrapper (7.9.26016): starting
14:24:27 (30300): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A05_0.pdb
QB_A25_A05_0.xml
QB_A25_A05_equil.pdb
QB_A25_A05.inpcrd
QB_A25_A05_input.yaml
QB_A25_A05_mdlambda.pdb
QB_A25_A05_min.pdb
QB_A25_A05_npt.pdb
QB_A25_A05.pdb
QB_A25_A05.prmtop
QB_A25_A05_sys.xml
QB_A25_A05_therm.pdb
run.bat
run.sh
14:24:28 (30300): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:24:28 (30300): 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\0\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\0\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
18:54:53 (30300): C:/Windows/system32/cmd.exe exited; CPU time 14862.375000
18:54:53 (30300): 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: 320150585 bytes.
Dumping objects ->
{3835253} normal block at 0x0000018C57260CF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835242} normal block at 0x0000018C55488770, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835231} normal block at 0x0000018C55488620, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835220} normal block at 0x0000018C55488310, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x0000018C554885B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835178} normal block at 0x0000018C572B0330, 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) : {3835165} normal block at 0x0000018C55480260, 8 bytes long.
 Data: <  &#150;U&#140;   > 00 00 96 55 8C 01 00 00 
{3833959} normal block at 0x0000018C5547FEF0, 8 bytes long.
 Data: <@&#253;/W&#140;   > 40 FD 2F 57 8C 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000018C554740A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018C55474800, 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 0x0000018C55488EE0, 16 bytes long.
 Data: <8&#160;HU&#140;           > 38 A0 48 55 8C 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018C55489A70, 16 bytes long.
 Data: < &#160;HU&#140;           > 10 A0 48 55 8C 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018C55482E60, 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 0x0000018C55489520, 16 bytes long.
 Data: <&#232;&#159;HU&#140;           > E8 9F 48 55 8C 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018C55489430, 16 bytes long.
 Data: <&#192;&#159;HU&#140;           > C0 9F 48 55 8C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018C554893E0, 16 bytes long.
 Data: < &#159;HU&#140;           > 98 9F 48 55 8C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018C55489A20, 16 bytes long.
 Data: <p&#159;HU&#140;           > 70 9F 48 55 8C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018C554887E0, 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 0x0000018C55489110, 16 bytes long.
 Data: < &#193;FU&#140;           > 08 C1 46 55 8C 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018C55482CE0, 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 0x0000018C55489AC0, 16 bytes long.
 Data: <&#224;&#192;FU&#140;           > E0 C0 46 55 8C 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018C554890C0, 16 bytes long.
 Data: <&#184;&#192;FU&#140;           > B8 C0 46 55 8C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018C55489890, 16 bytes long.
 Data: < &#192;FU&#140;           > 90 C0 46 55 8C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018C55489660, 16 bytes long.
 Data: <h&#192;FU&#140;           > 68 C0 46 55 8C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018C55489840, 16 bytes long.
 Data: <@&#192;FU&#140;           > 40 C0 46 55 8C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018C55489200, 16 bytes long.
 Data: < &#192;FU&#140;           > 18 C0 46 55 8C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018C55482EC0, 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 0x0000018C554891B0, 16 bytes long.
 Data: <&#240;&#191;FU&#140;           > F0 BF 46 55 8C 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018C5546BFF0, 320 bytes long.
 Data: <&#176;&#145;HU&#140;   &#192;.HU&#140;   > B0 91 48 55 8C 01 00 00 C0 2E 48 55 8C 01 00 00 
{275} normal block at 0x0000018C554897F0, 16 bytes long.
 Data: <P&#159;HU&#140;           > 50 9F 48 55 8C 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018C554898E0, 16 bytes long.
 Data: <(&#159;HU&#140;           > 28 9F 48 55 8C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018C554828C0, 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 0x0000018C55489250, 16 bytes long.
 Data: < &#159;HU&#140;           > 00 9F 48 55 8C 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018C554823E0, 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 0x0000018C55489980, 16 bytes long.
 Data: <H&#158;HU&#140;           > 48 9E 48 55 8C 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018C55489340, 16 bytes long.
 Data: < &#158;HU&#140;           > 20 9E 48 55 8C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018C55488FD0, 16 bytes long.
 Data: <&#248; HU&#140;           > F8 9D 48 55 8C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018C55489B60, 16 bytes long.
 Data: <&#208; HU&#140;           > D0 9D 48 55 8C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018C55489070, 16 bytes long.
 Data: <&#168; HU&#140;           > A8 9D 48 55 8C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018C554897A0, 16 bytes long.
 Data: <  HU&#140;           > 80 9D 48 55 8C 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018C55488E90, 16 bytes long.
 Data: <`&#132;HU&#140;           > 60 84 48 55 8C 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018C55488460, 40 bytes long.
 Data: < &#142;HU&#140;   0 +W&#140;   > 90 8E 48 55 8C 01 00 00 30 03 2B 57 8C 01 00 00 
{261} normal block at 0x0000018C55489930, 16 bytes long.
 Data: <` HU&#140;           > 60 9D 48 55 8C 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000018C554894D0, 16 bytes long.
 Data: <8 HU&#140;           > 38 9D 48 55 8C 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018C55482980, 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 0x0000018C55489020, 16 bytes long.
 Data: <  HU&#140;           > 10 9D 48 55 8C 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000018C55489D10, 992 bytes long.
 Data: <  HU&#140;    )HU&#140;   > 20 90 48 55 8C 01 00 00 80 29 48 55 8C 01 00 00 
{93} normal block at 0x0000018C55482B60, 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 0x0000018C55480030, 16 bytes long.
 Data: < SGU&#140;           > 90 53 47 55 8C 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000018C55475390, 40 bytes long.
 Data: <0 HU&#140;   `+HU&#140;   > 30 00 48 55 8C 01 00 00 60 2B 48 55 8C 01 00 00 
{70} normal block at 0x0000018C55480940, 16 bytes long.
 Data: < &#234;&#255;&#217;&#246;           > 80 EA FF D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018C55480670, 16 bytes long.
 Data: <@&#233;&#255;&#217;&#246;           > 40 E9 FF D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018C5547FFE0, 16 bytes long.
 Data: <&#248;W&#252;&#217;&#246;           > F8 57 FC D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018C55480210, 16 bytes long.
 Data: <&#216;W&#252;&#217;&#246;           > D8 57 FC D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018C55480490, 16 bytes long.
 Data: <P &#252;&#217;&#246;           > 50 04 FC D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018C5547FD60, 16 bytes long.
 Data: <0 &#252;&#217;&#246;           > 30 04 FC D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018C5547FF90, 16 bytes long.
 Data: <&#224; &#252;&#217;&#246;           > E0 02 FC D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018C55480530, 16 bytes long.
 Data: <  &#252;&#217;&#246;           > 10 04 FC D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018C554801C0, 16 bytes long.
 Data: <p &#252;&#217;&#246;           > 70 04 FC D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018C55480990, 16 bytes long.
 Data: < &#192;&#250;&#217;&#246;           > 18 C0 FA D9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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