Task 38581190

Name PFKFB3_A25_A40_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND4934_0
Workunit 31545716
Created 12 Dec 2025, 10:38:13 UTC
Sent 12 Dec 2025, 10:38:16 UTC
Report deadline 17 Dec 2025, 10:38:16 UTC
Received 14 Dec 2025, 5:06:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605927
Run time 10 hours 46 min 47 sec
CPU time 9 hours 29 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,564.04 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 779.52 MB
Peak swap size 7.26 GB
Peak disk usage 3.62 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
19:20:27 (42920): wrapper (7.9.26016): starting
19:20:27 (42920): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A40_0.pdb
QB_A25_A40_0.xml
QB_A25_A40_equil.pdb
QB_A25_A40.inpcrd
QB_A25_A40_input.yaml
QB_A25_A40_mdlambda.pdb
QB_A25_A40_min.pdb
QB_A25_A40_npt.pdb
QB_A25_A40.pdb
QB_A25_A40.prmtop
QB_A25_A40_sys.xml
QB_A25_A40_therm.pdb
run.bat
run.sh
19:20:34 (42920): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:20:34 (42920): 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\17\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\17\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
06:05:07 (42920): C:/Windows/system32/cmd.exe exited; CPU time 34178.187500
06:05:07 (42920): 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: 853337677 bytes.
Dumping objects ->
{3835386} normal block at 0x000001BD7D3808B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835375} normal block at 0x000001BD7D381410, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835364} normal block at 0x000001BD7D3814F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835353} normal block at 0x000001BD7D380840, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835342} normal block at 0x000001BD7D380D80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835311} normal block at 0x000001BD7D4F8B30, 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) : {3835298} normal block at 0x000001BD7B82FBE0, 8 bytes long.
 Data: <   }&#189;   > 00 00 20 7D BD 01 00 00 
{3833981} normal block at 0x000001BD7B82F4B0, 8 bytes long.
 Data: <&#208;&#230; {&#189;   > D0 E6 81 7B BD 01 00 00 
..\zip\boinc_zip.cpp(122) : {322} normal block at 0x000001BD7B8224D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{307} normal block at 0x000001BD7B822CE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{306} normal block at 0x000001BD7B837EA0, 16 bytes long.
 Data: <&#232; &#131;{&#189;           > E8 90 83 7B BD 01 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x000001BD7B837E50, 16 bytes long.
 Data: <&#192; &#131;{&#189;           > C0 90 83 7B BD 01 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001BD7B834DD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{303} normal block at 0x000001BD7B838940, 16 bytes long.
 Data: <  &#131;{&#189;           > 98 90 83 7B BD 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001BD7B838D00, 16 bytes long.
 Data: <p &#131;{&#189;           > 70 90 83 7B BD 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001BD7B838210, 16 bytes long.
 Data: <H &#131;{&#189;           > 48 90 83 7B BD 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001BD7B8385D0, 16 bytes long.
 Data: <  &#131;{&#189;           > 20 90 83 7B BD 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001BD7B8316C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{298} normal block at 0x000001BD7B8386C0, 16 bytes long.
 Data: <&#232; &#130;{&#189;           > E8 0D 82 7B BD 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001BD7B834F50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{296} normal block at 0x000001BD7B838AD0, 16 bytes long.
 Data: <&#192; &#130;{&#189;           > C0 0D 82 7B BD 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001BD7B8389E0, 16 bytes long.
 Data: <  &#130;{&#189;           > 98 0D 82 7B BD 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001BD7B838A30, 16 bytes long.
 Data: <p &#130;{&#189;           > 70 0D 82 7B BD 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001BD7B8381C0, 16 bytes long.
 Data: <H &#130;{&#189;           > 48 0D 82 7B BD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001BD7B838080, 16 bytes long.
 Data: <  &#130;{&#189;           > 20 0D 82 7B BD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001BD7B838850, 16 bytes long.
 Data: <&#248; &#130;{&#189;           > F8 0C 82 7B BD 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BD7B834B90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{288} normal block at 0x000001BD7B838990, 16 bytes long.
 Data: <&#208; &#130;{&#189;           > D0 0C 82 7B BD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BD7B820CD0, 320 bytes long.
 Data: < &#137;&#131;{&#189;    K&#131;{&#189;   > 90 89 83 7B BD 01 00 00 90 4B 83 7B BD 01 00 00 
{286} normal block at 0x000001BD7B838620, 16 bytes long.
 Data: <  &#131;{&#189;           > 00 90 83 7B BD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001BD7B837F40, 16 bytes long.
 Data: <&#216; &#131;{&#189;           > D8 8F 83 7B BD 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BD7B834D70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{283} normal block at 0x000001BD7B838C60, 16 bytes long.
 Data: <&#176; &#131;{&#189;           > B0 8F 83 7B BD 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BD7B834B30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{281} normal block at 0x000001BD7B8383F0, 16 bytes long.
 Data: <&#248;&#142;&#131;{&#189;           > F8 8E 83 7B BD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001BD7B8388A0, 16 bytes long.
 Data: <&#208;&#142;&#131;{&#189;           > D0 8E 83 7B BD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BD7B8383A0, 16 bytes long.
 Data: <&#168;&#142;&#131;{&#189;           > A8 8E 83 7B BD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001BD7B837E00, 16 bytes long.
 Data: < &#142;&#131;{&#189;           > 80 8E 83 7B BD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001BD7B838170, 16 bytes long.
 Data: <X&#142;&#131;{&#189;           > 58 8E 83 7B BD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BD7B838120, 16 bytes long.
 Data: <0&#142;&#131;{&#189;           > 30 8E 83 7B BD 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BD7B838350, 16 bytes long.
 Data: <  &#131;{&#189;           > 10 18 83 7B BD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BD7B831810, 40 bytes long.
 Data: <P&#131;&#131;{&#189;   0&#139;O}&#189;   > 50 83 83 7B BD 01 00 00 30 8B 4F 7D BD 01 00 00 
{272} normal block at 0x000001BD7B838B70, 16 bytes long.
 Data: < &#142;&#131;{&#189;           > 10 8E 83 7B BD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BD7B838D50, 16 bytes long.
 Data: <&#232; &#131;{&#189;           > E8 8D 83 7B BD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001BD7B834290, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{269} normal block at 0x000001BD7B838300, 16 bytes long.
 Data: <&#192; &#131;{&#189;           > C0 8D 83 7B BD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001BD7B838DC0, 992 bytes long.
 Data: < &#131;&#131;{&#189;    B&#131;{&#189;   > 00 83 83 7B BD 01 00 00 90 42 83 7B BD 01 00 00 
{104} normal block at 0x000001BD7B834D10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{103} normal block at 0x000001BD7B82FD70, 16 bytes long.
 Data: <P &#131;{&#189;           > 50 16 83 7B BD 01 00 00 00 00 00 00 00 00 00 00 
{102} normal block at 0x000001BD7B831650, 40 bytes long.
 Data: <p&#253;&#130;{&#189;    M&#131;{&#189;   > 70 FD 82 7B BD 01 00 00 10 4D 83 7B BD 01 00 00 
{81} normal block at 0x000001BD7B82F640, 16 bytes long.
 Data: < &#234; &#235;&#246;           > 80 EA 18 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{80} normal block at 0x000001BD7B82F3C0, 16 bytes long.
 Data: <@&#233; &#235;&#246;           > 40 E9 18 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{79} normal block at 0x000001BD7B82F5A0, 16 bytes long.
 Data: <&#248;W &#235;&#246;           > F8 57 15 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{78} normal block at 0x000001BD7B82FA00, 16 bytes long.
 Data: <&#216;W &#235;&#246;           > D8 57 15 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001BD7B82FD20, 16 bytes long.
 Data: <P  &#235;&#246;           > 50 04 15 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001BD7B82FE10, 16 bytes long.
 Data: <0  &#235;&#246;           > 30 04 15 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001BD7B82F960, 16 bytes long.
 Data: <&#224;  &#235;&#246;           > E0 02 15 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001BD7B82FC80, 16 bytes long.
 Data: <   &#235;&#246;           > 10 04 15 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001BD7B82FF00, 16 bytes long.
 Data: <p  &#235;&#246;           > 70 04 15 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001BD7B82F780, 16 bytes long.
 Data: < &#192; &#235;&#246;           > 18 C0 13 EB F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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