Task 38582352

Name PFKFB3_A25_A05_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND1737_0
Workunit 31546677
Created 13 Dec 2025, 2:29:41 UTC
Sent 13 Dec 2025, 2:29:50 UTC
Report deadline 18 Dec 2025, 2:29:50 UTC
Received 14 Dec 2025, 2:07:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 647185
Run time 6 hours 19 min 2 sec
CPU time 6 hours 10 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 22,985.42 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 796.90 MB
Peak swap size 7.03 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
19:47:14 (12192): wrapper (7.9.26016): starting
19:47:14 (12192): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A05_0.pdb
QB_A25_A05_0.xml
QB_A25_A05_equil.pdb
QB_A25_A05.inpcrd
QB_A25_A05_input.yaml
QB_A25_A05_mdlambda.pdb
QB_A25_A05_min.pdb
QB_A25_A05_npt.pdb
QB_A25_A05.pdb
QB_A25_A05.prmtop
QB_A25_A05_sys.xml
QB_A25_A05_therm.pdb
run.bat
run.sh
19:47:16 (12192): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:47:16 (12192): 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\4\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\4\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
02:04:43 (12192): C:/Windows/system32/cmd.exe exited; CPU time 22228.031250
02:04:43 (12192): 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: 350663113 bytes.
Dumping objects ->
{3835465} normal block at 0x000002930C193F60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835454} normal block at 0x000002930C193A20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835443} normal block at 0x000002930C1937F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835432} normal block at 0x000002930C193780, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835421} normal block at 0x000002930A345040, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835390} normal block at 0x000002930C104580, 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) : {3835377} normal block at 0x000002930A33D400, 8 bytes long.
 Data: <  &#138; &#147;   > 00 00 8A 0A 93 02 00 00 
{3833965} normal block at 0x000002930A33D9F0, 8 bytes long.
 Data: <&#176;8  &#147;   > B0 38 16 0C 93 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002930A330E90, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002930A331BE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000002930A346220, 16 bytes long.
 Data: <hj4 &#147;           > 68 6A 34 0A 93 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002930A345D20, 16 bytes long.
 Data: <@j4 &#147;           > 40 6A 34 0A 93 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002930A33F770, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000002930A345F00, 16 bytes long.
 Data: < j4 &#147;           > 18 6A 34 0A 93 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002930A345B40, 16 bytes long.
 Data: <&#240;i4 &#147;           > F0 69 34 0A 93 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002930A345960, 16 bytes long.
 Data: <&#200;i4 &#147;           > C8 69 34 0A 93 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002930A345FF0, 16 bytes long.
 Data: <&#160;i4 &#147;           > A0 69 34 0A 93 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002930A344940, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000002930A3463B0, 16 bytes long.
 Data: <X 3 &#147;           > 58 08 33 0A 93 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002930A340010, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000002930A345DC0, 16 bytes long.
 Data: <0 3 &#147;           > 30 08 33 0A 93 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002930A346540, 16 bytes long.
 Data: <  3 &#147;           > 08 08 33 0A 93 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002930A346180, 16 bytes long.
 Data: <&#224; 3 &#147;           > E0 07 33 0A 93 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002930A346450, 16 bytes long.
 Data: <&#184; 3 &#147;           > B8 07 33 0A 93 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002930A346400, 16 bytes long.
 Data: <&#144; 3 &#147;           > 90 07 33 0A 93 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002930A345B90, 16 bytes long.
 Data: <h 3 &#147;           > 68 07 33 0A 93 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002930A340190, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000002930A346680, 16 bytes long.
 Data: <@ 3 &#147;           > 40 07 33 0A 93 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002930A330740, 320 bytes long.
 Data: <&#128;f4 &#147;   &#144; 4 &#147;   > 80 66 34 0A 93 02 00 00 90 01 34 0A 93 02 00 00 
{278} normal block at 0x000002930A346270, 16 bytes long.
 Data: <&#128;i4 &#147;           > 80 69 34 0A 93 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002930A345A00, 16 bytes long.
 Data: <Xi4 &#147;           > 58 69 34 0A 93 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002930A33FB30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000002930A345F50, 16 bytes long.
 Data: <0i4 &#147;           > 30 69 34 0A 93 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002930A33FAD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000002930A345870, 16 bytes long.
 Data: <xh4 &#147;           > 78 68 34 0A 93 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002930A345E60, 16 bytes long.
 Data: <Ph4 &#147;           > 50 68 34 0A 93 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002930A3465E0, 16 bytes long.
 Data: <(h4 &#147;           > 28 68 34 0A 93 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002930A3464F0, 16 bytes long.
 Data: < h4 &#147;           > 00 68 34 0A 93 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002930A346130, 16 bytes long.
 Data: <&#216;g4 &#147;           > D8 67 34 0A 93 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002930A346090, 16 bytes long.
 Data: <&#176;g4 &#147;           > B0 67 34 0A 93 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002930A346310, 16 bytes long.
 Data: <&#224;K4 &#147;           > E0 4B 34 0A 93 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002930A344BE0, 40 bytes long.
 Data: < c4 &#147;   &#128;E  &#147;   > 10 63 34 0A 93 02 00 00 80 45 10 0C 93 02 00 00 
{264} normal block at 0x000002930A345E10, 16 bytes long.
 Data: <&#144;g4 &#147;           > 90 67 34 0A 93 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002930A3461D0, 16 bytes long.
 Data: <hg4 &#147;           > 68 67 34 0A 93 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002930A33F5F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000002930A3460E0, 16 bytes long.
 Data: <@g4 &#147;           > 40 67 34 0A 93 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002930A346740, 992 bytes long.
 Data: <&#224;`4 &#147;   &#240;&#245;3 &#147;   > E0 60 34 0A 93 02 00 00 F0 F5 33 0A 93 02 00 00 
{96} normal block at 0x000002930A33F650, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000002930A33DBD0, 16 bytes long.
 Data: <&#128;N4 &#147;           > 80 4E 34 0A 93 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002930A344E80, 40 bytes long.
 Data: <&#208;&#219;3 &#147;   P&#246;3 &#147;   > D0 DB 33 0A 93 02 00 00 50 F6 33 0A 93 02 00 00 
{73} normal block at 0x000002930A33E030, 16 bytes long.
 Data: <&#128;&#234;&#128;H&#247;           > 80 EA 80 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002930A33D360, 16 bytes long.
 Data: <@&#233;&#128;H&#247;           > 40 E9 80 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002930A33D180, 16 bytes long.
 Data: <&#248;W}H&#247;           > F8 57 7D 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002930A33DAE0, 16 bytes long.
 Data: <&#216;W}H&#247;           > D8 57 7D 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002930A33D2C0, 16 bytes long.
 Data: <P }H&#247;           > 50 04 7D 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002930A33DC70, 16 bytes long.
 Data: <0 }H&#247;           > 30 04 7D 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002930A33D270, 16 bytes long.
 Data: <&#224; }H&#247;           > E0 02 7D 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002930A33DD60, 16 bytes long.
 Data: <  }H&#247;           > 10 04 7D 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002930A33D680, 16 bytes long.
 Data: <p }H&#247;           > 70 04 7D 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002930A33D3B0, 16 bytes long.
 Data: < &#192;{H&#247;           > 18 C0 7B 48 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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