Task 38583467

Name PFKFB3_A06_A19_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND5351_0
Workunit 31547599
Created 14 Dec 2025, 6:09:33 UTC
Sent 14 Dec 2025, 6:09:41 UTC
Report deadline 19 Dec 2025, 6:09:41 UTC
Received 14 Dec 2025, 14:22:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 505468
Run time 5 hours 18 min 34 sec
CPU time 5 hours 18 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,610.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 761.99 MB
Peak swap size 7.08 GB
Peak disk usage 3.99 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
10:07:33 (147260): wrapper (7.9.26016): starting
10:07:33 (147260): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A19_0.pdb
QB_A06_A19_0.xml
QB_A06_A19_equil.pdb
QB_A06_A19.inpcrd
QB_A06_A19_input.yaml
QB_A06_A19_mdlambda.pdb
QB_A06_A19_min.pdb
QB_A06_A19_npt.pdb
QB_A06_A19.pdb
QB_A06_A19.prmtop
QB_A06_A19_sys.xml
QB_A06_A19_therm.pdb
run.bat
run.sh
10:07:35 (147260): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:07:35 (147260): 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\19\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\19\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
15:20:12 (147260): C:/Windows/system32/cmd.exe exited; CPU time 19114.343750
15:20:12 (147260): 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: 366296649 bytes.
Dumping objects ->
{3835260} normal block at 0x0000023880096660, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x0000023880096890, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x00000238800965F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835227} normal block at 0x0000023880096580, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x0000023880096430, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835185} normal block at 0x0000023881C8C090, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x0000023881C111C0, 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) : {3835171} normal block at 0x0000023880068A50, 8 bytes long.
 Data: <  &#186; 8   > 00 00 BA 81 38 02 00 00 
{3834557} normal block at 0x0000023881C10CE0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x0000023880068730, 8 bytes long.
 Data: <&#192; &#193; 8   > C0 00 C1 81 38 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000023880071AF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000238800564D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x00000238800732B0, 16 bytes long.
 Data: <hB  8           > 68 42 07 80 38 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023880073210, 16 bytes long.
 Data: <@B  8           > 40 42 07 80 38 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002388006D800, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x00000238800738A0, 16 bytes long.
 Data: < B  8           > 18 42 07 80 38 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023880073030, 16 bytes long.
 Data: <&#240;A  8           > F0 41 07 80 38 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023880072FE0, 16 bytes long.
 Data: <&#200;A  8           > C8 41 07 80 38 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023880072EF0, 16 bytes long.
 Data: <&#160;A  8           > A0 41 07 80 38 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002388006EC10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000023880072EA0, 16 bytes long.
 Data: <hd  8           > 68 64 05 80 38 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002388006D380, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000023880073760, 16 bytes long.
 Data: <@d  8           > 40 64 05 80 38 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023880072BD0, 16 bytes long.
 Data: < d  8           > 18 64 05 80 38 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023880072CC0, 16 bytes long.
 Data: <&#240;c  8           > F0 63 05 80 38 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000238800736C0, 16 bytes long.
 Data: <&#200;c  8           > C8 63 05 80 38 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000238800737B0, 16 bytes long.
 Data: <&#160;c  8           > A0 63 05 80 38 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000238800735D0, 16 bytes long.
 Data: <xc  8           > 78 63 05 80 38 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002388006C9C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x00000238800731C0, 16 bytes long.
 Data: <Pc  8           > 50 63 05 80 38 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023880056350, 320 bytes long.
 Data: <&#192;1  8   &#192;&#201;  8   > C0 31 07 80 38 02 00 00 C0 C9 06 80 38 02 00 00 
{274} normal block at 0x0000023880073260, 16 bytes long.
 Data: < A  8           > 80 41 07 80 38 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023880073620, 16 bytes long.
 Data: <XA  8           > 58 41 07 80 38 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002388006D1A0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000238800733F0, 16 bytes long.
 Data: <0A  8           > 30 41 07 80 38 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002388006CEA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000023880073530, 16 bytes long.
 Data: <x@  8           > 78 40 07 80 38 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023880073AD0, 16 bytes long.
 Data: <P@  8           > 50 40 07 80 38 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023880073A80, 16 bytes long.
 Data: <(@  8           > 28 40 07 80 38 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023880072F90, 16 bytes long.
 Data: < @  8           > 00 40 07 80 38 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023880073670, 16 bytes long.
 Data: <&#216;?  8           > D8 3F 07 80 38 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023880072F40, 16 bytes long.
 Data: <&#176;?  8           > B0 3F 07 80 38 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023880073300, 16 bytes long.
 Data: <&#208;&#237;  8           > D0 ED 06 80 38 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002388006EDD0, 40 bytes long.
 Data: < 3  8    &#192;&#200; 8   > 00 33 07 80 38 02 00 00 90 C0 C8 81 38 02 00 00 
{260} normal block at 0x0000023880073940, 16 bytes long.
 Data: < ?  8           > 90 3F 07 80 38 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023880072E50, 16 bytes long.
 Data: <h?  8           > 68 3F 07 80 38 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002388006D320, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000023880073120, 16 bytes long.
 Data: <@?  8           > 40 3F 07 80 38 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023880073F40, 992 bytes long.
 Data: < 1  8    &#211;  8   > 20 31 07 80 38 02 00 00 20 D3 06 80 38 02 00 00 
{92} normal block at 0x000002388006D440, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000023880068B40, 16 bytes long.
 Data: <&#192;&#234;  8           > C0 EA 06 80 38 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002388006EAC0, 40 bytes long.
 Data: <@&#139;  8   @&#212;  8   > 40 8B 06 80 38 02 00 00 40 D4 06 80 38 02 00 00 
{69} normal block at 0x0000023880068370, 16 bytes long.
 Data: < &#234;2&#151;&#247;           > 80 EA 32 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023880068A00, 16 bytes long.
 Data: <@&#233;2&#151;&#247;           > 40 E9 32 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023880068690, 16 bytes long.
 Data: <&#248;W/&#151;&#247;           > F8 57 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023880068820, 16 bytes long.
 Data: <&#216;W/&#151;&#247;           > D8 57 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000238800682D0, 16 bytes long.
 Data: <P /&#151;&#247;           > 50 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023880067C90, 16 bytes long.
 Data: <0 /&#151;&#247;           > 30 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000238800681E0, 16 bytes long.
 Data: <&#224; /&#151;&#247;           > E0 02 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000238800680F0, 16 bytes long.
 Data: <  /&#151;&#247;           > 10 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000238800680A0, 16 bytes long.
 Data: <p /&#151;&#247;           > 70 04 2F 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023880068190, 16 bytes long.
 Data: < &#192;-&#151;&#247;           > 18 C0 2D 97 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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