Task 38585382

Name PFKFB3_A25_A41_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND4140_1
Workunit 31548747
Created 20 Dec 2025, 17:57:31 UTC
Sent 20 Dec 2025, 17:57:32 UTC
Report deadline 25 Dec 2025, 17:57:32 UTC
Received 21 Dec 2025, 22:38:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610880
Run time 11 hours 44 min 16 sec
CPU time 11 hours 44 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,879.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 769.80 MB
Peak swap size 12.92 GB
Peak disk usage 4.03 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
12:12:45 (26352): wrapper (7.9.26016): starting
12:12:45 (26352): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A41_0.pdb
QB_A25_A41_0.xml
QB_A25_A41_equil.pdb
QB_A25_A41.inpcrd
QB_A25_A41_input.yaml
QB_A25_A41_mdlambda.pdb
QB_A25_A41_min.pdb
QB_A25_A41_npt.pdb
QB_A25_A41.pdb
QB_A25_A41.prmtop
QB_A25_A41_sys.xml
QB_A25_A41_therm.pdb
run.bat
run.sh
12:12:49 (26352): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:12:49 (26352): 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 'E:\BOINC\slots\1\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 'E:\BOINC\slots\1\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
23:35:55 (26352): C:/Windows/system32/cmd.exe exited; CPU time 42256.125000
23:35:55 (26352): called boinc_finish(0)
0 bytes in 0 Free Blocks.
376 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: 611110121 bytes.
Dumping objects ->
{3835314} normal block at 0x0000023B59B846E0, 48 bytes long.
 Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835303} normal block at 0x0000023B5B8A6C70, 32 bytes long.
 Data: <HOME=E:\BOINC\sl> 48 4F 4D 45 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835292} normal block at 0x0000023B5B8A6B50, 32 bytes long.
 Data: <TMP=E:\BOINC\slo> 54 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835281} normal block at 0x0000023B5B8A6A90, 32 bytes long.
 Data: <TEMP=E:\BOINC\sl> 54 45 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835270} normal block at 0x0000023B5B8A6BB0, 32 bytes long.
 Data: <TMPDIR=E:\BOINC\> 54 4D 50 44 49 52 3D 45 3A 5C 42 4F 49 4E 43 5C 
{3835239} normal block at 0x0000023B59B84DE0, 48 bytes long.
 Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835228} normal block at 0x0000023B5B86CB60, 100 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) : {3835225} normal block at 0x0000023B59B80480, 8 bytes long.
 Data: <  &#177;Y;   > 00 00 B1 59 3B 02 00 00 
{3834578} normal block at 0x0000023B5B86D1A0, 100 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 0x0000023B59B7FDA0, 8 bytes long.
 Data: < &#170;&#186;Y;   > 10 AA BA 59 3B 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000023B59B71310, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023B59B71A20, 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 0x0000023B59B861F0, 16 bytes long.
 Data: < h&#184;Y;           > 08 68 B8 59 3B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023B59B86290, 16 bytes long.
 Data: <&#224;g&#184;Y;           > E0 67 B8 59 3B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023B59B80BD0, 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 0x0000023B59B85660, 16 bytes long.
 Data: <&#184;g&#184;Y;           > B8 67 B8 59 3B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023B59B85610, 16 bytes long.
 Data: < g&#184;Y;           > 90 67 B8 59 3B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023B59B86380, 16 bytes long.
 Data: <hg&#184;Y;           > 68 67 B8 59 3B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023B59B86010, 16 bytes long.
 Data: <@g&#184;Y;           > 40 67 B8 59 3B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023B59B84910, 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 0x0000023B59B86100, 16 bytes long.
 Data: <&#184;&#241;&#182;Y;           > B8 F1 B6 59 3B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023B59B80AB0, 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 0x0000023B59B85F20, 16 bytes long.
 Data: < &#241;&#182;Y;           > 90 F1 B6 59 3B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023B59B85ED0, 16 bytes long.
 Data: <h&#241;&#182;Y;           > 68 F1 B6 59 3B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023B59B859D0, 16 bytes long.
 Data: <@&#241;&#182;Y;           > 40 F1 B6 59 3B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023B59B85840, 16 bytes long.
 Data: < &#241;&#182;Y;           > 18 F1 B6 59 3B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023B59B85AC0, 16 bytes long.
 Data: <&#240;&#240;&#182;Y;           > F0 F0 B6 59 3B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023B59B85890, 16 bytes long.
 Data: <&#200;&#240;&#182;Y;           > C8 F0 B6 59 3B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023B59B80C90, 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 0x0000023B59B85E80, 16 bytes long.
 Data: <&#160;&#240;&#182;Y;           > A0 F0 B6 59 3B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023B59B6F0A0, 320 bytes long.
 Data: < ^&#184;Y;     &#184;Y;   > 80 5E B8 59 3B 02 00 00 90 0C B8 59 3B 02 00 00 
{274} normal block at 0x0000023B59B855C0, 16 bytes long.
 Data: < g&#184;Y;           > 20 67 B8 59 3B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023B59B85E30, 16 bytes long.
 Data: <&#248;f&#184;Y;           > F8 66 B8 59 3B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023B59B810B0, 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 0x0000023B59B85DE0, 16 bytes long.
 Data: <&#208;f&#184;Y;           > D0 66 B8 59 3B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023B59B81050, 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 0x0000023B59B86060, 16 bytes long.
 Data: < f&#184;Y;           > 18 66 B8 59 3B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023B59B856B0, 16 bytes long.
 Data: <&#240;e&#184;Y;           > F0 65 B8 59 3B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023B59B85D90, 16 bytes long.
 Data: <&#200;e&#184;Y;           > C8 65 B8 59 3B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023B59B860B0, 16 bytes long.
 Data: <&#160;e&#184;Y;           > A0 65 B8 59 3B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023B59B85CF0, 16 bytes long.
 Data: <xe&#184;Y;           > 78 65 B8 59 3B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023B59B85930, 16 bytes long.
 Data: <Pe&#184;Y;           > 50 65 B8 59 3B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023B59B86240, 16 bytes long.
 Data: <&#160;H&#184;Y;           > A0 48 B8 59 3B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023B59B848A0, 40 bytes long.
 Data: <@b&#184;Y;   &#224;M&#184;Y;   > 40 62 B8 59 3B 02 00 00 E0 4D B8 59 3B 02 00 00 
{260} normal block at 0x0000023B59B858E0, 16 bytes long.
 Data: <0e&#184;Y;           > 30 65 B8 59 3B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023B59B857F0, 16 bytes long.
 Data: < e&#184;Y;           > 08 65 B8 59 3B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023B59B80ED0, 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 0x0000023B59B85FC0, 16 bytes long.
 Data: <&#224;d&#184;Y;           > E0 64 B8 59 3B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023B59B864E0, 992 bytes long.
 Data: <&#192;_&#184;Y;   &#208; &#184;Y;   > C0 5F B8 59 3B 02 00 00 D0 0E B8 59 3B 02 00 00 
{92} normal block at 0x0000023B59B81530, 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 0x0000023B59B80110, 16 bytes long.
 Data: <  &#183;Y;           > 00 03 B7 59 3B 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000023B59B70300, 40 bytes long.
 Data: <  &#184;Y;   0 &#184;Y;   > 10 01 B8 59 3B 02 00 00 30 15 B8 59 3B 02 00 00 
{69} normal block at 0x0000023B59B7F7B0, 16 bytes long.
 Data: < &#234;&#174;&#166;&#247;           > 80 EA AE A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023B59B80390, 16 bytes long.
 Data: <@&#233;&#174;&#166;&#247;           > 40 E9 AE A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023B59B7FE90, 16 bytes long.
 Data: <&#248;W&#171;&#166;&#247;           > F8 57 AB A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023B59B7F940, 16 bytes long.
 Data: <&#216;W&#171;&#166;&#247;           > D8 57 AB A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023B59B80200, 16 bytes long.
 Data: <P &#171;&#166;&#247;           > 50 04 AB A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023B59B800C0, 16 bytes long.
 Data: <0 &#171;&#166;&#247;           > 30 04 AB A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023B59B803E0, 16 bytes long.
 Data: <&#224; &#171;&#166;&#247;           > E0 02 AB A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023B59B7F620, 16 bytes long.
 Data: <  &#171;&#166;&#247;           > 10 04 AB A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023B59B7FC10, 16 bytes long.
 Data: <p &#171;&#166;&#247;           > 70 04 AB A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023B59B7F8A0, 16 bytes long.
 Data: < &#192;&#169;&#166;&#247;           > 18 C0 A9 A6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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