Task 38583338

Name PFKFB3_A03_A31_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-4-5-RND2144_0
Workunit 31547484
Created 14 Dec 2025, 1:53:49 UTC
Sent 14 Dec 2025, 1:53:54 UTC
Report deadline 19 Dec 2025, 1:53:54 UTC
Received 14 Dec 2025, 21:22:25 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 584801
Run time 18 hours 32 min 52 sec
CPU time 18 hours 32 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,185.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 772.31 MB
Peak swap size 6.86 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>7.16.11</core_client_version>
<![CDATA[
<stderr_txt>
20:39:24 (19684): wrapper (7.9.26016): starting
20:39:24 (19684): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A31_0.pdb
QB_A03_A31_0.xml
QB_A03_A31_equil.pdb
QB_A03_A31.inpcrd
QB_A03_A31_input.yaml
QB_A03_A31_mdlambda.pdb
QB_A03_A31_min.pdb
QB_A03_A31_npt.pdb
QB_A03_A31.pdb
QB_A03_A31.prmtop
QB_A03_A31_sys.xml
QB_A03_A31_therm.pdb
run.bat
run.sh
20:39:30 (19684): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:39:30 (19684): 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\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 'C:\ProgramData\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
15:00:09 (19684): C:/Windows/system32/cmd.exe exited; CPU time 66772.625000
15:00:09 (19684): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 1088845573 bytes.
Dumping objects ->
{3835269} normal block at 0x00000154661AD7D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x00000154661AD220, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x00000154661ACD50, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835236} normal block at 0x0000015464534210, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835225} normal block at 0x00000154645341A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835194} normal block at 0x00000154661FAAB0, 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) : {3835181} normal block at 0x000001546452DC10, 8 bytes long.
 Data: <  &#158;dT   > 00 00 9E 64 54 01 00 00 
{3833959} normal block at 0x000001546452E070, 8 bytes long.
 Data: <P&#217;QdT   > 50 D9 51 64 54 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000015464520AC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000015464522610, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000015464536B80, 16 bytes long.
 Data: < oSdT           > 18 6F 53 64 54 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000015464536130, 16 bytes long.
 Data: <&#240;nSdT           > F0 6E 53 64 54 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001546452FE50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000015464536860, 16 bytes long.
 Data: <&#200;nSdT           > C8 6E 53 64 54 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000154645368B0, 16 bytes long.
 Data: <&#160;nSdT           > A0 6E 53 64 54 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000015464535F50, 16 bytes long.
 Data: <xnSdT           > 78 6E 53 64 54 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000015464536770, 16 bytes long.
 Data: <PnSdT           > 50 6E 53 64 54 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000154645342F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000015464536810, 16 bytes long.
 Data: < 	RdT           > 88 09 52 64 54 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015464530390, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000015464535FF0, 16 bytes long.
 Data: <`	RdT           > 60 09 52 64 54 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015464535DC0, 16 bytes long.
 Data: <8	RdT           > 38 09 52 64 54 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000015464535D20, 16 bytes long.
 Data: < 	RdT           > 10 09 52 64 54 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000154645367C0, 16 bytes long.
 Data: <&#232; RdT           > E8 08 52 64 54 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015464536A90, 16 bytes long.
 Data: <&#192; RdT           > C0 08 52 64 54 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000015464536450, 16 bytes long.
 Data: <  RdT           > 98 08 52 64 54 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000154645305D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000015464535CD0, 16 bytes long.
 Data: <p RdT           > 70 08 52 64 54 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000015464520870, 320 bytes long.
 Data: <&#208;\SdT   &#208; SdT   > D0 5C 53 64 54 01 00 00 D0 05 53 64 54 01 00 00 
{275} normal block at 0x0000015464535F00, 16 bytes long.
 Data: <0nSdT           > 30 6E 53 64 54 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015464536AE0, 16 bytes long.
 Data: < nSdT           > 08 6E 53 64 54 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001546452F850, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000154645360E0, 16 bytes long.
 Data: <&#224;mSdT           > E0 6D 53 64 54 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000015464530330, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000015464536720, 16 bytes long.
 Data: <(mSdT           > 28 6D 53 64 54 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000015464536B30, 16 bytes long.
 Data: < mSdT           > 00 6D 53 64 54 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000015464536A40, 16 bytes long.
 Data: <&#216;lSdT           > D8 6C 53 64 54 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000154645369F0, 16 bytes long.
 Data: <&#176;lSdT           > B0 6C 53 64 54 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015464535C30, 16 bytes long.
 Data: < lSdT           > 88 6C 53 64 54 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000154645369A0, 16 bytes long.
 Data: <`lSdT           > 60 6C 53 64 54 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000015464536630, 16 bytes long.
 Data: <&#176;DSdT           > B0 44 53 64 54 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000154645344B0, 40 bytes long.
 Data: <0fSdT   &#176;&#170; fT   > 30 66 53 64 54 01 00 00 B0 AA 1F 66 54 01 00 00 
{261} normal block at 0x0000015464536950, 16 bytes long.
 Data: <@lSdT           > 40 6C 53 64 54 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000154645366D0, 16 bytes long.
 Data: < lSdT           > 18 6C 53 64 54 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000015464530270, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000015464536680, 16 bytes long.
 Data: <&#240;kSdT           > F0 6B 53 64 54 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000015464536BF0, 992 bytes long.
 Data: < fSdT   p SdT   > 80 66 53 64 54 01 00 00 70 02 53 64 54 01 00 00 
{93} normal block at 0x0000015464530570, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001546452E110, 16 bytes long.
 Data: < ESdT           > 20 45 53 64 54 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000015464534520, 40 bytes long.
 Data: < &#225;RdT   p SdT   > 10 E1 52 64 54 01 00 00 70 05 53 64 54 01 00 00 
{70} normal block at 0x000001546452DD00, 16 bytes long.
 Data: < &#234;&#177;	&#246;           > 80 EA B1 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001546452DDA0, 16 bytes long.
 Data: <@&#233;&#177;	&#246;           > 40 E9 B1 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001546452E020, 16 bytes long.
 Data: <&#248;W&#174;	&#246;           > F8 57 AE 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001546452DB20, 16 bytes long.
 Data: <&#216;W&#174;	&#246;           > D8 57 AE 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001546452DC60, 16 bytes long.
 Data: <P &#174;	&#246;           > 50 04 AE 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001546452D7B0, 16 bytes long.
 Data: <0 &#174;	&#246;           > 30 04 AE 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001546452D530, 16 bytes long.
 Data: <&#224; &#174;	&#246;           > E0 02 AE 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001546452DF80, 16 bytes long.
 Data: <  &#174;	&#246;           > 10 04 AE 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001546452D8F0, 16 bytes long.
 Data: <p &#174;	&#246;           > 70 04 AE 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001546452DA80, 16 bytes long.
 Data: < &#192;&#172;	&#246;           > 18 C0 AC 09 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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