Task 38581025

Name PFKFB3_A03_A38_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND8348_0
Workunit 31545551
Created 12 Dec 2025, 10:30:56 UTC
Sent 12 Dec 2025, 10:31:02 UTC
Report deadline 17 Dec 2025, 10:31:02 UTC
Received 12 Dec 2025, 17:15:09 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 565703
Run time 3 hours 16 min 9 sec
CPU time 3 hours 16 min 9 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 82,584.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 809.88 MB
Peak swap size 13.30 GB
Peak disk usage 3.61 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:58:31 (1395200): wrapper (7.9.26016): starting
14:58:31 (1395200): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A38_0.pdb
QB_A03_A38_0.xml
QB_A03_A38_equil.pdb
QB_A03_A38.inpcrd
QB_A03_A38_input.yaml
QB_A03_A38_mdlambda.pdb
QB_A03_A38_min.pdb
QB_A03_A38_npt.pdb
QB_A03_A38.pdb
QB_A03_A38.prmtop
QB_A03_A38_sys.xml
QB_A03_A38_therm.pdb
run.bat
run.sh
14:58:32 (1395200): Library/usr/bin/tar.exe exited; CPU time 0.140625
14:58:32 (1395200): 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
18:10:51 (1395200): C:/Windows/system32/cmd.exe exited; CPU time 11769.078125
18:10:51 (1395200): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 231754753 bytes.
Dumping objects ->
{3835592} normal block at 0x000002493A250D80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835581} normal block at 0x000002493A250D10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835570} normal block at 0x000002493A251410, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835559} normal block at 0x000002493A2508B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835548} normal block at 0x000002493A250CA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835517} normal block at 0x000002493A3074A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835506} normal block at 0x0000024938528510, 141 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) : {3835503} normal block at 0x00000249384CFD30, 8 bytes long.
 Data: <  &#154;8I   > 00 00 9A 38 49 02 00 00 
{3834721} normal block at 0x0000024938527DC0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833989} normal block at 0x00000249384D02D0, 8 bytes long.
 Data: <&#160;4::I   > A0 34 3A 3A 49 02 00 00 
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x00000249384BF450, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{311} normal block at 0x00000249384BAE10, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{310} normal block at 0x00000249384CFBF0, 16 bytes long.
 Data: <( M8I           > 28 0A 4D 38 49 02 00 00 00 00 00 00 00 00 00 00 
{309} normal block at 0x00000249384D0280, 16 bytes long.
 Data: <  M8I           > 00 0A 4D 38 49 02 00 00 00 00 00 00 00 00 00 00 
{308} normal block at 0x00000249384C9FF0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{307} normal block at 0x00000249384CFBA0, 16 bytes long.
 Data: <&#216;	M8I           > D8 09 4D 38 49 02 00 00 00 00 00 00 00 00 00 00 
{306} normal block at 0x00000249384CFA60, 16 bytes long.
 Data: <&#176;	M8I           > B0 09 4D 38 49 02 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x00000249384D04B0, 16 bytes long.
 Data: < 	M8I           > 88 09 4D 38 49 02 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x00000249384D0370, 16 bytes long.
 Data: <`	M8I           > 60 09 4D 38 49 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x00000249384CC2C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{302} normal block at 0x00000249384CF790, 16 bytes long.
 Data: < &#186;K8I           > 18 BA 4B 38 49 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x00000249384C9F30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{300} normal block at 0x00000249384CF830, 16 bytes long.
 Data: <&#240;&#185;K8I           > F0 B9 4B 38 49 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000249384CFA10, 16 bytes long.
 Data: <&#200;&#185;K8I           > C8 B9 4B 38 49 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000249384CFE70, 16 bytes long.
 Data: <&#160;&#185;K8I           > A0 B9 4B 38 49 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000249384D0000, 16 bytes long.
 Data: <x&#185;K8I           > 78 B9 4B 38 49 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000249384D0410, 16 bytes long.
 Data: <P&#185;K8I           > 50 B9 4B 38 49 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000249384CF740, 16 bytes long.
 Data: <(&#185;K8I           > 28 B9 4B 38 49 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000249384C9C30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{292} normal block at 0x00000249384CFAB0, 16 bytes long.
 Data: < &#185;K8I           > 00 B9 4B 38 49 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000249384BB900, 320 bytes long.
 Data: <&#176;&#250;L8I   0&#156;L8I   > B0 FA 4C 38 49 02 00 00 30 9C 4C 38 49 02 00 00 
{290} normal block at 0x00000249384CFC90, 16 bytes long.
 Data: <@	M8I           > 40 09 4D 38 49 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000249384D0320, 16 bytes long.
 Data: < 	M8I           > 18 09 4D 38 49 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000249384CA0B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{287} normal block at 0x00000249384D0190, 16 bytes long.
 Data: <&#240; M8I           > F0 08 4D 38 49 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000249384CA410, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{285} normal block at 0x00000249384D0140, 16 bytes long.
 Data: <8 M8I           > 38 08 4D 38 49 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000249384CFCE0, 16 bytes long.
 Data: <  M8I           > 10 08 4D 38 49 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000249384CF7E0, 16 bytes long.
 Data: <&#232; M8I           > E8 07 4D 38 49 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000249384CFB50, 16 bytes long.
 Data: <&#192; M8I           > C0 07 4D 38 49 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000249384D0690, 16 bytes long.
 Data: <  M8I           > 98 07 4D 38 49 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000249384CF970, 16 bytes long.
 Data: <p M8I           > 70 07 4D 38 49 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000249384CFF10, 16 bytes long.
 Data: < &#196;L8I           > 10 C4 4C 38 49 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000249384CC410, 40 bytes long.
 Data: < &#255;L8I   &#160;t0:I   > 10 FF 4C 38 49 02 00 00 A0 74 30 3A 49 02 00 00 
{276} normal block at 0x00000249384CFEC0, 16 bytes long.
 Data: <P M8I           > 50 07 4D 38 49 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000249384D0230, 16 bytes long.
 Data: <( M8I           > 28 07 4D 38 49 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000249384CAAD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{273} normal block at 0x00000249384CF920, 16 bytes long.
 Data: <  M8I           > 00 07 4D 38 49 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000249384D0700, 992 bytes long.
 Data: < &#249;L8I   &#208;&#170;L8I   > 20 F9 4C 38 49 02 00 00 D0 AA 4C 38 49 02 00 00 
{108} normal block at 0x00000249384CAB30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{107} normal block at 0x00000249384BD9D0, 16 bytes long.
 Data: <&#224;&#193;L8I           > E0 C1 4C 38 49 02 00 00 00 00 00 00 00 00 00 00 
{106} normal block at 0x00000249384CC1E0, 40 bytes long.
 Data: <&#208;&#217;K8I   0&#171;L8I   > D0 D9 4B 38 49 02 00 00 30 AB 4C 38 49 02 00 00 
{85} normal block at 0x00000249384BD930, 16 bytes long.
 Data: < &#234;ng&#246;           > 80 EA 6E 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x00000249384BD480, 16 bytes long.
 Data: <@&#233;ng&#246;           > 40 E9 6E 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x00000249384BD430, 16 bytes long.
 Data: <&#248;Wkg&#246;           > F8 57 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x00000249384BD5C0, 16 bytes long.
 Data: <&#216;Wkg&#246;           > D8 57 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{81} normal block at 0x00000249384BD890, 16 bytes long.
 Data: <P kg&#246;           > 50 04 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x00000249384BD390, 16 bytes long.
 Data: <0 kg&#246;           > 30 04 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x00000249384BCDA0, 16 bytes long.
 Data: <&#224; kg&#246;           > E0 02 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x00000249384BD570, 16 bytes long.
 Data: <  kg&#246;           > 10 04 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x00000249384BD7F0, 16 bytes long.
 Data: <p kg&#246;           > 70 04 6B 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x00000249384BCBC0, 16 bytes long.
 Data: < &#192;ig&#246;           > 18 C0 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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