Task 38582996

Name PFKFB3_A28_A07_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND6600_0
Workunit 31547209
Created 13 Dec 2025, 16:49:45 UTC
Sent 13 Dec 2025, 16:49:56 UTC
Report deadline 18 Dec 2025, 16:49:56 UTC
Received 14 Dec 2025, 8:29:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615763
Run time 12 hours 0 min 19 sec
CPU time 12 hours 0 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,254.20 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 782.05 MB
Peak swap size 7.13 GB
Peak disk usage 4.01 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
11:08:59 (440): wrapper (7.9.26016): starting
11:08:59 (440): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A07_0.pdb
QB_A28_A07_0.xml
QB_A28_A07_equil.pdb
QB_A28_A07.inpcrd
QB_A28_A07_input.yaml
QB_A28_A07_mdlambda.pdb
QB_A28_A07_min.pdb
QB_A28_A07_npt.pdb
QB_A28_A07.pdb
QB_A28_A07.prmtop
QB_A28_A07_sys.xml
QB_A28_A07_therm.pdb
run.bat
run.sh
11:09:02 (440): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:09:03 (440): 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\9\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\9\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
00:27:09 (440): C:/Windows/system32/cmd.exe exited; CPU time 43219.968750
00:27:09 (440): 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: 638960833 bytes.
Dumping objects ->
{3835333} normal block at 0x00000239067FDB90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835322} normal block at 0x0000023904AE60A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x0000023904AE5D20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835300} normal block at 0x0000023904AE5CB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x0000023904AE5F50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835258} normal block at 0x000002390684C870, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x0000023904AE5240, 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) : {3835244} normal block at 0x0000023904ADE750, 8 bytes long.
 Data: <  &#254; 9   > 00 00 FE 04 39 02 00 00 
{3834596} normal block at 0x0000023904AE53D0, 235 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000023904ADEC50, 8 bytes long.
 Data: < &#213;&#172; 9   > 90 D5 AC 04 39 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000023904AD2290, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023904AD27B0, 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 0x0000023904AE6BD0, 16 bytes long.
 Data: < u&#174; 9           > 08 75 AE 04 39 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023904AE6950, 16 bytes long.
 Data: <&#224;t&#174; 9           > E0 74 AE 04 39 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023904AE1A30, 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 0x0000023904AE6220, 16 bytes long.
 Data: <&#184;t&#174; 9           > B8 74 AE 04 39 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023904AE6DB0, 16 bytes long.
 Data: < t&#174; 9           > 90 74 AE 04 39 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023904AE64F0, 16 bytes long.
 Data: <ht&#174; 9           > 68 74 AE 04 39 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023904AE6EF0, 16 bytes long.
 Data: <@t&#174; 9           > 40 74 AE 04 39 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023904AE5AF0, 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 0x0000023904AE64A0, 16 bytes long.
 Data: <&#216;&#255;&#172; 9           > D8 FF AC 04 39 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023904AE1730, 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 0x0000023904AE6C20, 16 bytes long.
 Data: <&#176;&#255;&#172; 9           > B0 FF AC 04 39 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023904AE6590, 16 bytes long.
 Data: < &#255;&#172; 9           > 88 FF AC 04 39 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023904AE70D0, 16 bytes long.
 Data: <`&#255;&#172; 9           > 60 FF AC 04 39 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023904AE6C70, 16 bytes long.
 Data: <8&#255;&#172; 9           > 38 FF AC 04 39 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023904AE6D10, 16 bytes long.
 Data: < &#255;&#172; 9           > 10 FF AC 04 39 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023904AE7080, 16 bytes long.
 Data: <&#232;&#254;&#172; 9           > E8 FE AC 04 39 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023904AE24B0, 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 0x0000023904AE6B80, 16 bytes long.
 Data: <&#192;&#254;&#172; 9           > C0 FE AC 04 39 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023904ACFEC0, 320 bytes long.
 Data: < k&#174; 9   &#176;$&#174; 9   > 80 6B AE 04 39 02 00 00 B0 24 AE 04 39 02 00 00 
{275} normal block at 0x0000023904AE6860, 16 bytes long.
 Data: < t&#174; 9           > 20 74 AE 04 39 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023904AE6450, 16 bytes long.
 Data: <&#248;s&#174; 9           > F8 73 AE 04 39 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023904AE2570, 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 0x0000023904AE6F90, 16 bytes long.
 Data: <&#208;s&#174; 9           > D0 73 AE 04 39 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023904AE19D0, 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 0x0000023904AE6CC0, 16 bytes long.
 Data: < s&#174; 9           > 18 73 AE 04 39 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023904AE6D60, 16 bytes long.
 Data: <&#240;r&#174; 9           > F0 72 AE 04 39 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023904AE6810, 16 bytes long.
 Data: <&#200;r&#174; 9           > C8 72 AE 04 39 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023904AE6270, 16 bytes long.
 Data: <&#160;r&#174; 9           > A0 72 AE 04 39 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023904AE6A40, 16 bytes long.
 Data: <xr&#174; 9           > 78 72 AE 04 39 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023904AE6680, 16 bytes long.
 Data: <Pr&#174; 9           > 50 72 AE 04 39 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023904AE6400, 16 bytes long.
 Data: < a&#174; 9           > 10 61 AE 04 39 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023904AE6110, 40 bytes long.
 Data: < d&#174; 9   p&#200;&#132; 9   > 00 64 AE 04 39 02 00 00 70 C8 84 06 39 02 00 00 
{261} normal block at 0x0000023904AE7030, 16 bytes long.
 Data: <0r&#174; 9           > 30 72 AE 04 39 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023904AE69A0, 16 bytes long.
 Data: < r&#174; 9           > 08 72 AE 04 39 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023904AE1BB0, 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 0x0000023904AE6B30, 16 bytes long.
 Data: <&#224;q&#174; 9           > E0 71 AE 04 39 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023904AE71E0, 992 bytes long.
 Data: <0k&#174; 9   &#176; &#174; 9   > 30 6B AE 04 39 02 00 00 B0 1B AE 04 39 02 00 00 
{93} normal block at 0x0000023904AE1B50, 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 0x0000023904ADDDA0, 16 bytes long.
 Data: < &#227;&#172; 9           > 80 E3 AC 04 39 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000023904ACE380, 40 bytes long.
 Data: <&#160;&#221;&#173; 9   P &#174; 9   > A0 DD AD 04 39 02 00 00 50 1B AE 04 39 02 00 00 
{70} normal block at 0x0000023904ADE7F0, 16 bytes long.
 Data: < &#234;M$&#246;           > 80 EA 4D 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023904ADEBB0, 16 bytes long.
 Data: <@&#233;M$&#246;           > 40 E9 4D 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023904ADE4D0, 16 bytes long.
 Data: <&#248;WJ$&#246;           > F8 57 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023904ADE7A0, 16 bytes long.
 Data: <&#216;WJ$&#246;           > D8 57 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023904ADE890, 16 bytes long.
 Data: <P J$&#246;           > 50 04 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023904ADDEE0, 16 bytes long.
 Data: <0 J$&#246;           > 30 04 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023904ADE610, 16 bytes long.
 Data: <&#224; J$&#246;           > E0 02 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023904ADE480, 16 bytes long.
 Data: <  J$&#246;           > 10 04 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023904ADDFD0, 16 bytes long.
 Data: <p J$&#246;           > 70 04 4A 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023904ADEB60, 16 bytes long.
 Data: < &#192;H$&#246;           > 18 C0 48 24 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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