Task 38582364

Name PFKFB3_A28_A07_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND2719_1
Workunit 31546650
Created 13 Dec 2025, 2:49:03 UTC
Sent 13 Dec 2025, 2:49:11 UTC
Report deadline 18 Dec 2025, 2:49:11 UTC
Received 13 Dec 2025, 10:09:20 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639495
Run time 4 hours 34 min 23 sec
CPU time 4 hours 34 min 23 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,519.59 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 773.70 MB
Peak swap size 10.19 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
06:40:32 (4988): wrapper (7.9.26016): starting
06:40:32 (4988): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A07_0.pdb
QB_A28_A07_0.xml
QB_A28_A07_equil.pdb
QB_A28_A07.inpcrd
QB_A28_A07_input.yaml
QB_A28_A07_mdlambda.pdb
QB_A28_A07_min.pdb
QB_A28_A07_npt.pdb
QB_A28_A07.pdb
QB_A28_A07.prmtop
QB_A28_A07_sys.xml
QB_A28_A07_therm.pdb
run.bat
run.sh
06:40:34 (4988): Library/usr/bin/tar.exe exited; CPU time 18.296875
06:40:34 (4988): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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
11:04:15 (4988): C:/Windows/system32/cmd.exe exited; CPU time 16445.046875
11:04:15 (4988): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 281702193 bytes.
Dumping objects ->
{3835649} normal block at 0x0000021A8178E020, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835638} normal block at 0x0000021A8178DFB0, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835627} normal block at 0x0000021AFFAB4FC0, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835616} normal block at 0x0000021AFFAB5490, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835605} normal block at 0x0000021AFFAB5420, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835574} normal block at 0x0000021A817D97B0, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835563} normal block at 0x0000021A817E9C10, 195 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) : {3835560} normal block at 0x0000021AFFAAD2D0, 8 bytes long.
 Data: <  A     > 00 00 41 81 1A 02 00 00 
{3834733} normal block at 0x0000021A817E9B10, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000021AFFAADC30, 8 bytes long.
 Data: < &#216;&#169;&#255;    > 20 D8 A9 FF 1A 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000021AFFAA14D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021AFFAA1C70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000021AFFAB5C70, 16 bytes long.
 Data: < l&#171;&#255;            > 88 6C AB FF 1A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000021AFFAB68A0, 16 bytes long.
 Data: <`l&#171;&#255;            > 60 6C AB FF 1A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021AFFAB1AD0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000021AFFAB63A0, 16 bytes long.
 Data: <8l&#171;&#255;            > 38 6C AB FF 1A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021AFFAB63F0, 16 bytes long.
 Data: < l&#171;&#255;            > 10 6C AB FF 1A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021AFFAB6210, 16 bytes long.
 Data: <&#232;k&#171;&#255;            > E8 6B AB FF 1A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021AFFAB6620, 16 bytes long.
 Data: <&#192;k&#171;&#255;            > C0 6B AB FF 1A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021AFFAB5180, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000021AFFAB5EF0, 16 bytes long.
 Data: <X &#170;&#255;            > 58 08 AA FF 1A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021AFFAB15F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000021AFFAB6300, 16 bytes long.
 Data: <0 &#170;&#255;            > 30 08 AA FF 1A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021AFFAB6170, 16 bytes long.
 Data: <  &#170;&#255;            > 08 08 AA FF 1A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021AFFAB68F0, 16 bytes long.
 Data: <&#224; &#170;&#255;            > E0 07 AA FF 1A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021AFFAB67B0, 16 bytes long.
 Data: <&#184; &#170;&#255;            > B8 07 AA FF 1A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021AFFAB62B0, 16 bytes long.
 Data: <  &#170;&#255;            > 90 07 AA FF 1A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000021AFFAB6710, 16 bytes long.
 Data: <h &#170;&#255;            > 68 07 AA FF 1A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021AFFAB1050, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000021AFFAB6260, 16 bytes long.
 Data: <@ &#170;&#255;            > 40 07 AA FF 1A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021AFFAA0740, 320 bytes long.
 Data: <`b&#171;&#255;    P &#171;&#255;    > 60 62 AB FF 1A 02 00 00 50 10 AB FF 1A 02 00 00 
{273} normal block at 0x0000021AFFAB61C0, 16 bytes long.
 Data: <&#160;k&#171;&#255;            > A0 6B AB FF 1A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021AFFAB5E00, 16 bytes long.
 Data: <xk&#171;&#255;            > 78 6B AB FF 1A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021AFFAB1410, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000021AFFAB65D0, 16 bytes long.
 Data: <Pk&#171;&#255;            > 50 6B AB FF 1A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021AFFAB10B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000021AFFAB6850, 16 bytes long.
 Data: < j&#171;&#255;            > 98 6A AB FF 1A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021AFFAB5D10, 16 bytes long.
 Data: <pj&#171;&#255;            > 70 6A AB FF 1A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021AFFAB5BD0, 16 bytes long.
 Data: <Hj&#171;&#255;            > 48 6A AB FF 1A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021AFFAB5A40, 16 bytes long.
 Data: < j&#171;&#255;            > 20 6A AB FF 1A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021AFFAB6080, 16 bytes long.
 Data: <&#248;i&#171;&#255;            > F8 69 AB FF 1A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021AFFAB6760, 16 bytes long.
 Data: <&#208;i&#171;&#255;            > D0 69 AB FF 1A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000021AFFAB6350, 16 bytes long.
 Data: <&#176;S&#171;&#255;            > B0 53 AB FF 1A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021AFFAB53B0, 40 bytes long.
 Data: <Pc&#171;&#255;    &#176;&#151;}     > 50 63 AB FF 1A 02 00 00 B0 97 7D 81 1A 02 00 00 
{259} normal block at 0x0000021AFFAB6530, 16 bytes long.
 Data: <&#176;i&#171;&#255;            > B0 69 AB FF 1A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000021AFFAB66C0, 16 bytes long.
 Data: < i&#171;&#255;            > 88 69 AB FF 1A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021AFFAB1A10, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000021AFFAB6580, 16 bytes long.
 Data: <`i&#171;&#255;            > 60 69 AB FF 1A 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000021AFFAB6960, 992 bytes long.
 Data: < e&#171;&#255;      &#171;&#255;    > 80 65 AB FF 1A 02 00 00 10 1A AB FF 1A 02 00 00 
{91} normal block at 0x0000021AFFAB1D10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000021AFFAAD230, 16 bytes long.
 Data: <&#160;&#199;&#169;&#255;            > A0 C7 A9 FF 1A 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000021AFFA9C7A0, 40 bytes long.
 Data: <0&#210;&#170;&#255;      &#171;&#255;    > 30 D2 AA FF 1A 02 00 00 10 1D AB FF 1A 02 00 00 
{68} normal block at 0x0000021AFFAAD5A0, 16 bytes long.
 Data: < &#234;&#180; &#247;           > 80 EA B4 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021AFFAADFF0, 16 bytes long.
 Data: <@&#233;&#180; &#247;           > 40 E9 B4 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021AFFAAD3C0, 16 bytes long.
 Data: <&#248;W&#177; &#247;           > F8 57 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000021AFFAADB40, 16 bytes long.
 Data: <&#216;W&#177; &#247;           > D8 57 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000021AFFAADE60, 16 bytes long.
 Data: <P &#177; &#247;           > 50 04 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000021AFFAADE10, 16 bytes long.
 Data: <0 &#177; &#247;           > 30 04 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000021AFFAAD410, 16 bytes long.
 Data: <&#224; &#177; &#247;           > E0 02 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000021AFFAADDC0, 16 bytes long.
 Data: <  &#177; &#247;           > 10 04 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000021AFFAAD280, 16 bytes long.
 Data: <p &#177; &#247;           > 70 04 B1 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000021AFFAADF00, 16 bytes long.
 Data: < &#192;&#175; &#247;           > 18 C0 AF 05 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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