Task 38581266

Name PFKFB3_A37_A11_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND7780_0
Workunit 31545792
Created 12 Dec 2025, 10:41:33 UTC
Sent 12 Dec 2025, 10:41:37 UTC
Report deadline 17 Dec 2025, 10:41:37 UTC
Received 13 Dec 2025, 7:54:39 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628418
Run time 12 hours 44 min 58 sec
CPU time 12 hours 44 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,334.02 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 769.63 MB
Peak swap size 9.96 GB
Peak disk usage 3.62 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
19:07:06 (27044): wrapper (7.9.26016): starting
19:07:06 (27044): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A37_A11_0.pdb
QB_A37_A11_0.xml
QB_A37_A11_equil.pdb
QB_A37_A11.inpcrd
QB_A37_A11_input.yaml
QB_A37_A11_mdlambda.pdb
QB_A37_A11_min.pdb
QB_A37_A11_npt.pdb
QB_A37_A11.pdb
QB_A37_A11.prmtop
QB_A37_A11_sys.xml
QB_A37_A11_therm.pdb
run.bat
run.sh
19:07:08 (27044): Library/usr/bin/tar.exe exited; CPU time 0.015625
19:07:08 (27044): 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 'D:\BOINC_DATA\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 'D:\BOINC_DATA\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
07:47:56 (27044): C:/Windows/system32/cmd.exe exited; CPU time 45898.968750
07:47:56 (27044): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 901321369 bytes.
Dumping objects ->
{3835325} normal block at 0x0000020B07431090, 48 bytes long.
 Data: <PATH=D:\BOINC_DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835314} normal block at 0x0000020B07576CC0, 32 bytes long.
 Data: <HOME=D:\BOINC_DA> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835303} normal block at 0x0000020B075764E0, 32 bytes long.
 Data: <TMP=D:\BOINC_DAT> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835292} normal block at 0x0000020B07577080, 32 bytes long.
 Data: <TEMP=D:\BOINC_DA> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835281} normal block at 0x0000020B075769C0, 32 bytes long.
 Data: <TMPDIR=D:\BOINC_> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5F 
{3835250} normal block at 0x0000020B07431100, 48 bytes long.
 Data: <PATH=D:\BOINC_DA> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835239} normal block at 0x0000020B07583DF0, 180 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) : {3835236} normal block at 0x0000020B058B8F10, 8 bytes long.
 Data: <        > 00 00 88 05 0B 02 00 00 
{3834594} normal block at 0x0000020B07583B20, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833965} normal block at 0x0000020B058B88D0, 8 bytes long.
 Data: < <[     > 10 3C 5B 07 0B 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000020B058BEB50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000020B058A61F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000020B058C4EF0, 16 bytes long.
 Data: <8W&#140;             > 38 57 8C 05 0B 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000020B058C4C20, 16 bytes long.
 Data: < W&#140;             > 10 57 8C 05 0B 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020B058BF6C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000020B058C52B0, 16 bytes long.
 Data: <&#232;V&#140;             > E8 56 8C 05 0B 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020B058C4B80, 16 bytes long.
 Data: <&#192;V&#140;             > C0 56 8C 05 0B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020B058C4AE0, 16 bytes long.
 Data: < V&#140;             > 98 56 8C 05 0B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020B058C4A90, 16 bytes long.
 Data: <pV&#140;             > 70 56 8C 05 0B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020B058BD600, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000020B058C4A40, 16 bytes long.
 Data: < a&#138;             > 88 61 8A 05 0B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020B058BF5A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000020B058C5120, 16 bytes long.
 Data: <`a&#138;             > 60 61 8A 05 0B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020B058C49F0, 16 bytes long.
 Data: <8a&#138;             > 38 61 8A 05 0B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000020B058C5260, 16 bytes long.
 Data: < a&#138;             > 10 61 8A 05 0B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020B058C4950, 16 bytes long.
 Data: <&#232;`&#138;             > E8 60 8A 05 0B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020B058C53A0, 16 bytes long.
 Data: <&#192;`&#138;             > C0 60 8A 05 0B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020B058C4860, 16 bytes long.
 Data: < `&#138;             > 98 60 8A 05 0B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020B058BF480, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000020B058C4810, 16 bytes long.
 Data: <p`&#138;             > 70 60 8A 05 0B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020B058A6070, 320 bytes long.
 Data: < H&#140;      &#244;&#139;     > 10 48 8C 05 0B 02 00 00 80 F4 8B 05 0B 02 00 00 
{278} normal block at 0x0000020B058C4540, 16 bytes long.
 Data: <PV&#140;             > 50 56 8C 05 0B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020B058C5210, 16 bytes long.
 Data: <(V&#140;             > 28 56 8C 05 0B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020B058BF3C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000020B058C4EA0, 16 bytes long.
 Data: < V&#140;             > 00 56 8C 05 0B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020B058BEF40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000020B058C5080, 16 bytes long.
 Data: <HU&#140;             > 48 55 8C 05 0B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020B058C4CC0, 16 bytes long.
 Data: < U&#140;             > 20 55 8C 05 0B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020B058C47C0, 16 bytes long.
 Data: <&#248;T&#140;             > F8 54 8C 05 0B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000020B058C4C70, 16 bytes long.
 Data: <&#208;T&#140;             > D0 54 8C 05 0B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020B058C44A0, 16 bytes long.
 Data: <&#168;T&#140;             > A8 54 8C 05 0B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020B058C5350, 16 bytes long.
 Data: < T&#140;             > 80 54 8C 05 0B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020B058C51C0, 16 bytes long.
 Data: <&#176;&#212;&#139;             > B0 D4 8B 05 0B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020B058BD4B0, 40 bytes long.
 Data: <&#192;Q&#140;       C     > C0 51 8C 05 0B 02 00 00 00 11 43 07 0B 02 00 00 
{264} normal block at 0x0000020B058C4680, 16 bytes long.
 Data: <`T&#140;             > 60 54 8C 05 0B 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020B058C4E50, 16 bytes long.
 Data: <8T&#140;             > 38 54 8C 05 0B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020B058BEDC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000020B058C4630, 16 bytes long.
 Data: < T&#140;             > 10 54 8C 05 0B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020B058C5410, 992 bytes long.
 Data: <0F&#140;     &#192;&#237;&#139;     > 30 46 8C 05 0B 02 00 00 C0 ED 8B 05 0B 02 00 00 
{96} normal block at 0x0000020B058BF300, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000020B058B8B50, 16 bytes long.
 Data: <`&#211;&#139;             > 60 D3 8B 05 0B 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000020B058BD360, 40 bytes long.
 Data: <P&#139;&#139;      &#243;&#139;     > 50 8B 8B 05 0B 02 00 00 00 F3 8B 05 0B 02 00 00 
{73} normal block at 0x0000020B058B8A10, 16 bytes long.
 Data: < &#234;  &#246;           > 80 EA 03 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000020B058B8830, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 03 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000020B058B8E70, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 00 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000020B058B90F0, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 00 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020B058B8DD0, 16 bytes long.
 Data: <P   &#246;           > 50 04 00 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020B058B89C0, 16 bytes long.
 Data: <0   &#246;           > 30 04 00 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020B058B8E20, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 00 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020B058B8D80, 16 bytes long.
 Data: <    &#246;           > 10 04 00 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020B058B9050, 16 bytes long.
 Data: <p   &#246;           > 70 04 00 81 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020B058B8560, 16 bytes long.
 Data: < &#192;&#254; &#246;           > 18 C0 FE 80 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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