Task 38582258

Name PFKFB3_A25_A41_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND5143_0
Workunit 31546594
Created 13 Dec 2025, 0:20:58 UTC
Sent 13 Dec 2025, 0:21:01 UTC
Report deadline 18 Dec 2025, 0:21:01 UTC
Received 13 Dec 2025, 21:16:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 638240
Run time 18 hours 39 min 28 sec
CPU time 18 hours 37 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,212.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 806.45 MB
Peak swap size 13.02 GB
Peak disk usage 3.70 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
18:33:13 (6928): wrapper (7.9.26016): starting
18:33:13 (6928): 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
18:33:15 (6928): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:33:15 (6928): 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\18\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\18\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
13:13:53 (6928): C:/Windows/system32/cmd.exe exited; CPU time 67068.937500
13:13:53 (6928): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 991236485 bytes.
Dumping objects ->
{3835322} normal block at 0x0000012C0B48CF60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x0000012C0B4347D0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835300} normal block at 0x0000012C0B434760, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835289} normal block at 0x0000012C0B434680, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835278} normal block at 0x0000012C0B434840, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835247} normal block at 0x0000012C0D0F96C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835236} normal block at 0x0000012C0D10D900, 235 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) : {3835233} normal block at 0x0000012C0B42DC70, 8 bytes long.
 Data: <  > ,   > 00 00 3E 0B 2C 01 00 00 
{3834591} normal block at 0x0000012C0D10DBB0, 235 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 0x0000012C0B42D2C0, 8 bytes long.
 Data: <&#224;&#212;A ,   > E0 D4 41 0B 2C 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000012C0B420FF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000012C0B421F90, 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 0x0000012C0B436010, 16 bytes long.
 Data: < dC ,           > 98 64 43 0B 2C 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000012C0B435CA0, 16 bytes long.
 Data: <pdC ,           > 70 64 43 0B 2C 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000012C0B4308C0, 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 0x0000012C0B4356B0, 16 bytes long.
 Data: <HdC ,           > 48 64 43 0B 2C 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000012C0B435BB0, 16 bytes long.
 Data: < dC ,           > 20 64 43 0B 2C 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000012C0B435200, 16 bytes long.
 Data: <&#248;cC ,           > F8 63 43 0B 2C 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000012C0B435A70, 16 bytes long.
 Data: <&#208;cC ,           > D0 63 43 0B 2C 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000012C0B434920, 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 0x0000012C0B4353E0, 16 bytes long.
 Data: <&#184; B ,           > B8 04 42 0B 2C 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000012C0B4306E0, 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 0x0000012C0B435A20, 16 bytes long.
 Data: <  B ,           > 90 04 42 0B 2C 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000012C0B435B60, 16 bytes long.
 Data: <h B ,           > 68 04 42 0B 2C 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000012C0B435980, 16 bytes long.
 Data: <@ B ,           > 40 04 42 0B 2C 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000012C0B4357F0, 16 bytes long.
 Data: <  B ,           > 18 04 42 0B 2C 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000012C0B435F70, 16 bytes long.
 Data: <&#240; B ,           > F0 03 42 0B 2C 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000012C0B4351B0, 16 bytes long.
 Data: <&#200; B ,           > C8 03 42 0B 2C 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000012C0B430680, 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 0x0000012C0B435430, 16 bytes long.
 Data: <&#160; B ,           > A0 03 42 0B 2C 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000012C0B4203A0, 320 bytes long.
 Data: <0TC ,     C ,   > 30 54 43 0B 2C 01 00 00 80 06 43 0B 2C 01 00 00 
{274} normal block at 0x0000012C0B4359D0, 16 bytes long.
 Data: <&#176;cC ,           > B0 63 43 0B 2C 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000012C0B4358E0, 16 bytes long.
 Data: < cC ,           > 88 63 43 0B 2C 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000012C0B4312E0, 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 0x0000012C0B435F20, 16 bytes long.
 Data: <`cC ,           > 60 63 43 0B 2C 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000012C0B430740, 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 0x0000012C0B435AC0, 16 bytes long.
 Data: <&#168;bC ,           > A8 62 43 0B 2C 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000012C0B435E80, 16 bytes long.
 Data: < bC ,           > 80 62 43 0B 2C 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000012C0B435B10, 16 bytes long.
 Data: <XbC ,           > 58 62 43 0B 2C 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000012C0B4352F0, 16 bytes long.
 Data: <0bC ,           > 30 62 43 0B 2C 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000012C0B4354D0, 16 bytes long.
 Data: < bC ,           > 08 62 43 0B 2C 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000012C0B4357A0, 16 bytes long.
 Data: <&#224;aC ,           > E0 61 43 0B 2C 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000012C0B435840, 16 bytes long.
 Data: <&#176;HC ,           > B0 48 43 0B 2C 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000012C0B4348B0, 40 bytes long.
 Data: <@XC ,   &#192;&#150;  ,   > 40 58 43 0B 2C 01 00 00 C0 96 0F 0D 2C 01 00 00 
{260} normal block at 0x0000012C0B435390, 16 bytes long.
 Data: <&#192;aC ,           > C0 61 43 0B 2C 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000012C0B436100, 16 bytes long.
 Data: < aC ,           > 98 61 43 0B 2C 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000012C0B430C80, 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 0x0000012C0B435E30, 16 bytes long.
 Data: <paC ,           > 70 61 43 0B 2C 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000012C0B436170, 992 bytes long.
 Data: <0^C ,     C ,   > 30 5E 43 0B 2C 01 00 00 80 0C 43 0B 2C 01 00 00 
{92} normal block at 0x0000012C0B430F80, 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 0x0000012C0B42D950, 16 bytes long.
 Data: <P&#196;A ,           > 50 C4 41 0B 2C 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000012C0B41C450, 40 bytes long.
 Data: <P&#217;B ,     C ,   > 50 D9 42 0B 2C 01 00 00 80 0F 43 0B 2C 01 00 00 
{69} normal block at 0x0000012C0B42D720, 16 bytes long.
 Data: < &#234;]O&#246;           > 80 EA 5D 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000012C0B42D770, 16 bytes long.
 Data: <@&#233;]O&#246;           > 40 E9 5D 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000012C0B42D360, 16 bytes long.
 Data: <&#248;WZO&#246;           > F8 57 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000012C0B42DC20, 16 bytes long.
 Data: <&#216;WZO&#246;           > D8 57 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000012C0B42D450, 16 bytes long.
 Data: <P ZO&#246;           > 50 04 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000012C0B42CEB0, 16 bytes long.
 Data: <0 ZO&#246;           > 30 04 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000012C0B42DCC0, 16 bytes long.
 Data: <&#224; ZO&#246;           > E0 02 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000012C0B42D220, 16 bytes long.
 Data: <  ZO&#246;           > 10 04 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000012C0B42D6D0, 16 bytes long.
 Data: <p ZO&#246;           > 70 04 5A 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000012C0B42D680, 16 bytes long.
 Data: < &#192;XO&#246;           > 18 C0 58 4F F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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