Task 38581146

Name PFKFB3_A18_A25_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND2453_0
Workunit 31545672
Created 12 Dec 2025, 10:36:17 UTC
Sent 12 Dec 2025, 10:36:27 UTC
Report deadline 17 Dec 2025, 10:36:27 UTC
Received 14 Dec 2025, 9:18:19 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641259
Run time 21 hours 52 min 38 sec
CPU time 21 hours 52 min 38 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 3,036.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 788.78 MB
Peak swap size 18.87 GB
Peak disk usage 3.62 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:35:33 (6452): wrapper (7.9.26016): starting
02:35:33 (6452): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A25_0.pdb
QB_A18_A25_0.xml
QB_A18_A25_equil.pdb
QB_A18_A25.inpcrd
QB_A18_A25_input.yaml
QB_A18_A25_mdlambda.pdb
QB_A18_A25_min.pdb
QB_A18_A25_npt.pdb
QB_A18_A25.pdb
QB_A18_A25.prmtop
QB_A18_A25_sys.xml
QB_A18_A25_therm.pdb
run.bat
run.sh
02:35:37 (6452): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:35:37 (6452): 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\62\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\62\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
04:00:06 (6452): C:/Windows/system32/cmd.exe exited; CPU time 78758.687500
04:00:06 (6452): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 1707679541 bytes.
Dumping objects ->
{3835348} normal block at 0x00000000005B4300, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835337} normal block at 0x00000000005B3FF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835326} normal block at 0x00000000005B4220, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835315} normal block at 0x00000000005B41B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835304} normal block at 0x00000000005B4060, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835273} normal block at 0x00000000027382E0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x00000000005FE210, 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) : {3835259} normal block at 0x00000000005ADEA0, 8 bytes long.
 Data: <  U     > 00 00 55 00 00 00 00 00 
{3834603} normal block at 0x00000000005FDC60, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x00000000005AD590, 8 bytes long.
 Data: <&#240;&#220;]     > F0 DC 5D 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000000005A1040, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000000005A1B80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x00000000005B51D0, 16 bytes long.
 Data: <&#216;a[             > D8 61 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000000005B58B0, 16 bytes long.
 Data: <&#176;a[             > B0 61 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000000005B1600, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x00000000005B53B0, 16 bytes long.
 Data: < a[             > 88 61 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000000005B5180, 16 bytes long.
 Data: <`a[             > 60 61 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000000005B5900, 16 bytes long.
 Data: <8a[             > 38 61 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000000005B5130, 16 bytes long.
 Data: < a[             > 10 61 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000000000598C10, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000000005B5860, 16 bytes long.
 Data: <h&#241;Y             > 68 F1 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000000005B0F40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x00000000005B52C0, 16 bytes long.
 Data: <@&#241;Y             > 40 F1 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000000005B50E0, 16 bytes long.
 Data: < &#241;Y             > 18 F1 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000000005B5090, 16 bytes long.
 Data: <&#240;&#240;Y             > F0 F0 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000000005B57C0, 16 bytes long.
 Data: <&#200;&#240;Y             > C8 F0 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000000005B5A40, 16 bytes long.
 Data: <&#160;&#240;Y             > A0 F0 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000000005B4BE0, 16 bytes long.
 Data: <x&#240;Y             > 78 F0 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000000005B1780, 32 bytes long.
 Data: <CUDA_DEVICE=3 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 33 00 50 55 
{272} normal block at 0x00000000005B5040, 16 bytes long.
 Data: <P&#240;Y             > 50 F0 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000000000059F050, 320 bytes long.
 Data: <@P[       [     > 40 50 5B 00 00 00 00 00 80 17 5B 00 00 00 00 00 
{270} normal block at 0x00000000005B4FF0, 16 bytes long.
 Data: <&#240;`[             > F0 60 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000000005B4FA0, 16 bytes long.
 Data: <&#200;`[             > C8 60 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000000005B1480, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x00000000005B4F50, 16 bytes long.
 Data: <&#160;`[             > A0 60 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000000005B0CA0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x00000000005B4F00, 16 bytes long.
 Data: <&#232;_[             > E8 5F 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000000005B4EB0, 16 bytes long.
 Data: <&#192;_[             > C0 5F 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000000005B5630, 16 bytes long.
 Data: < _[             > 98 5F 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000000005B5680, 16 bytes long.
 Data: <p_[             > 70 5F 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000000005B4C80, 16 bytes long.
 Data: <H_[             > 48 5F 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000000005B5770, 16 bytes long.
 Data: < _[             > 20 5F 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000000005B4D20, 16 bytes long.
 Data: < &#209;Y             > 90 D1 59 00 00 00 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000000000059D190, 40 bytes long.
 Data: < M[     &#224;&#130;s     > 20 4D 5B 00 00 00 00 00 E0 82 73 02 00 00 00 00 
{256} normal block at 0x00000000005B4DC0, 16 bytes long.
 Data: < _[             > 00 5F 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000000005B4D70, 16 bytes long.
 Data: <&#216;^[             > D8 5E 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000000005B0EE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x00000000005B55E0, 16 bytes long.
 Data: <&#176;^[             > B0 5E 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000000005B5EB0, 992 bytes long.
 Data: <&#224;U[     &#224; [     > E0 55 5B 00 00 00 00 00 E0 0E 5B 00 00 00 00 00 
{88} normal block at 0x00000000005B18A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x00000000005AD090, 16 bytes long.
 Data: <&#176; [             > B0 06 5B 00 00 00 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000000005B06B0, 40 bytes long.
 Data: < &#208;Z     &#160; [     > 90 D0 5A 00 00 00 00 00 A0 18 5B 00 00 00 00 00 
{65} normal block at 0x00000000005AD950, 16 bytes long.
 Data: < &#234;$w&#247;           > 80 EA 24 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000000005ADB30, 16 bytes long.
 Data: <@&#233;$w&#247;           > 40 E9 24 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000000005ADC20, 16 bytes long.
 Data: <&#248;W!w&#247;           > F8 57 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000000005AD400, 16 bytes long.
 Data: <&#216;W!w&#247;           > D8 57 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000000005ADD10, 16 bytes long.
 Data: <P !w&#247;           > 50 04 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000000005AD810, 16 bytes long.
 Data: <0 !w&#247;           > 30 04 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000000005AD7C0, 16 bytes long.
 Data: <&#224; !w&#247;           > E0 02 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000000005AD860, 16 bytes long.
 Data: <  !w&#247;           > 10 04 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000000005ADA40, 16 bytes long.
 Data: <p !w&#247;           > 70 04 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000000005ADBD0, 16 bytes long.
 Data: < &#192; w&#247;           > 18 C0 1F 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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