Task 38582742

Name PFKFB3_A13_A36_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND0030_0
Workunit 31547006
Created 13 Dec 2025, 10:52:20 UTC
Sent 13 Dec 2025, 10:52:27 UTC
Report deadline 18 Dec 2025, 10:52:27 UTC
Received 13 Dec 2025, 15:13:10 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 642860
Run time 4 hours 15 min 48 sec
CPU time 4 hours 15 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,075.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 801.26 MB
Peak swap size 13.30 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
11:53:56 (44020): wrapper (7.9.26016): starting
11:53:56 (44020): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A36_0.pdb
QB_A13_A36_0.xml
QB_A13_A36_equil.pdb
QB_A13_A36.inpcrd
QB_A13_A36_input.yaml
QB_A13_A36_mdlambda.pdb
QB_A13_A36_min.pdb
QB_A13_A36_npt.pdb
QB_A13_A36.pdb
QB_A13_A36.prmtop
QB_A13_A36_sys.xml
QB_A13_A36_therm.pdb
run.bat
run.sh
11:53:58 (44020): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:53:58 (44020): 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\2\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\2\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
16:06:39 (44020): C:/Windows/system32/cmd.exe exited; CPU time 15348.437500
16:06:39 (44020): 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: 318378931 bytes.
Dumping objects ->
{3835363} normal block at 0x000001FF19BF88C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835352} normal block at 0x000001FF19BF96C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835341} normal block at 0x000001FF19BF92D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835330} normal block at 0x000001FF19BF8930, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835319} normal block at 0x000001FF19BF9180, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835288} normal block at 0x000001FF1B9759F0, 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) : {3835275} normal block at 0x000001FF19BCDCF0, 8 bytes long.
 Data: <  &     > 00 00 26 1A FF 01 00 00 
{3833963} normal block at 0x000001FF19BCD110, 8 bytes long.
 Data: <@4&#157;     > 40 34 9D 1B FF 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001FF19BC1010, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001FF19BC2590, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001FF19BD55A0, 16 bytes long.
 Data: <&#248;f              > F8 66 BD 19 FF 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001FF19BD61D0, 16 bytes long.
 Data: <&#208;f              > D0 66 BD 19 FF 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FF19BD0FC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001FF19BD5780, 16 bytes long.
 Data: <&#168;f              > A8 66 BD 19 FF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FF19BD5730, 16 bytes long.
 Data: < f              > 80 66 BD 19 FF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FF19BD56E0, 16 bytes long.
 Data: <Xf              > 58 66 BD 19 FF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001FF19BD5EB0, 16 bytes long.
 Data: <0f              > 30 66 BD 19 FF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FF19BD0420, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001FF19BD5550, 16 bytes long.
 Data: <&#216;&#180;&#187;             > D8 B4 BB 19 FF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FF19BD19E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001FF19BD6040, 16 bytes long.
 Data: <&#176;&#180;&#187;             > B0 B4 BB 19 FF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FF19BD5AA0, 16 bytes long.
 Data: < &#180;&#187;             > 88 B4 BB 19 FF 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001FF19BD57D0, 16 bytes long.
 Data: <`&#180;&#187;             > 60 B4 BB 19 FF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001FF19BD59B0, 16 bytes long.
 Data: <8&#180;&#187;             > 38 B4 BB 19 FF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FF19BD54B0, 16 bytes long.
 Data: < &#180;&#187;             > 10 B4 BB 19 FF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FF19BD5A50, 16 bytes long.
 Data: <&#232;&#179;&#187;             > E8 B3 BB 19 FF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FF19BD1980, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001FF19BD5F00, 16 bytes long.
 Data: <&#192;&#179;&#187;             > C0 B3 BB 19 FF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FF19BBB3C0, 320 bytes long.
 Data: < _              > 00 5F BD 19 FF 01 00 00 80 19 BD 19 FF 01 00 00 
{277} normal block at 0x000001FF19BD5AF0, 16 bytes long.
 Data: < f              > 10 66 BD 19 FF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001FF19BD6360, 16 bytes long.
 Data: <&#232;e              > E8 65 BD 19 FF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FF19BD1680, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001FF19BD5C80, 16 bytes long.
 Data: <&#192;e              > C0 65 BD 19 FF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FF19BD10E0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001FF19BD6310, 16 bytes long.
 Data: < e              > 08 65 BD 19 FF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001FF19BD5460, 16 bytes long.
 Data: <&#224;d              > E0 64 BD 19 FF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FF19BD5910, 16 bytes long.
 Data: <&#184;d              > B8 64 BD 19 FF 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001FF19BD5690, 16 bytes long.
 Data: < d              > 90 64 BD 19 FF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FF19BD6130, 16 bytes long.
 Data: <hd              > 68 64 BD 19 FF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FF19BD5D70, 16 bytes long.
 Data: <@d              > 40 64 BD 19 FF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FF19BD5E60, 16 bytes long.
 Data: <&#208;	              > D0 09 BD 19 FF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FF19BD09D0, 40 bytes long.
 Data: <`^      &#240;Y&#151;     > 60 5E BD 19 FF 01 00 00 F0 59 97 1B FF 01 00 00 
{263} normal block at 0x000001FF19BD5500, 16 bytes long.
 Data: < d              > 20 64 BD 19 FF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FF19BD62C0, 16 bytes long.
 Data: <&#248;c              > F8 63 BD 19 FF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FF19BD1920, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001FF19BD5C30, 16 bytes long.
 Data: <&#208;c              > D0 63 BD 19 FF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FF19BD63D0, 992 bytes long.
 Data: <0\              > 30 5C BD 19 FF 01 00 00 20 19 BD 19 FF 01 00 00 
{95} normal block at 0x000001FF19BD1AA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001FF19BCD840, 16 bytes long.
 Data: <                > 90 04 BD 19 FF 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001FF19BD0490, 40 bytes long.
 Data: <@&#216;&#188;     &#160;       > 40 D8 BC 19 FF 01 00 00 A0 1A BD 19 FF 01 00 00 
{72} normal block at 0x000001FF19BCD5C0, 16 bytes long.
 Data: < &#234;J &#246;           > 80 EA 4A B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001FF19BCD890, 16 bytes long.
 Data: <@&#233;J &#246;           > 40 E9 4A B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001FF19BCD1B0, 16 bytes long.
 Data: <&#248;WG &#246;           > F8 57 47 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001FF19BCDE30, 16 bytes long.
 Data: <&#216;WG &#246;           > D8 57 47 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FF19BCD160, 16 bytes long.
 Data: <P G &#246;           > 50 04 47 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FF19BCD480, 16 bytes long.
 Data: <0 G &#246;           > 30 04 47 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FF19BCDF20, 16 bytes long.
 Data: <&#224; G &#246;           > E0 02 47 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FF19BCD070, 16 bytes long.
 Data: <  G &#246;           > 10 04 47 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FF19BCD3E0, 16 bytes long.
 Data: <p G &#246;           > 70 04 47 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FF19BCD570, 16 bytes long.
 Data: < &#192;E &#246;           > 18 C0 45 B2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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