Task 38582673

Name PFKFB3_A23_A32_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND2263_0
Workunit 31546949
Created 13 Dec 2025, 9:24:03 UTC
Sent 13 Dec 2025, 9:24:08 UTC
Report deadline 18 Dec 2025, 9:24:08 UTC
Received 13 Dec 2025, 17:01:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630359
Run time 7 hours 29 min 41 sec
CPU time 7 hours 29 min 14 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,400.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 816.45 MB
Peak swap size 13.02 GB
Peak disk usage 3.71 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:31:23 (276408): wrapper (7.9.26016): starting
02:31:23 (276408): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A32_0.pdb
QB_A23_A32_0.xml
QB_A23_A32_equil.pdb
QB_A23_A32.inpcrd
QB_A23_A32_input.yaml
QB_A23_A32_mdlambda.pdb
QB_A23_A32_min.pdb
QB_A23_A32_npt.pdb
QB_A23_A32.pdb
QB_A23_A32.prmtop
QB_A23_A32_sys.xml
QB_A23_A32_therm.pdb
run.bat
run.sh
02:31:25 (276408): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:31:25 (276408): 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\26\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\26\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
09:59:35 (276408): C:/Windows/system32/cmd.exe exited; CPU time 26954.781250
09:59:35 (276408): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 536229340 bytes.
Dumping objects ->
{3835633} normal block at 0x000001ABCD45B070, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835622} normal block at 0x000001ABCD45BCB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835611} normal block at 0x000001ABCD45B540, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835600} normal block at 0x000001ABCD45B700, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835589} normal block at 0x000001ABCB715B00, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835558} normal block at 0x000001ABCD3FE530, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835547} normal block at 0x000001ABCB6FE400, 85 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) : {3835544} normal block at 0x000001ABCB70E700, 8 bytes long.
 Data: <  m&#203;&#171;   > 00 00 6D CB AB 01 00 00 
{3834735} normal block at 0x000001ABCB6FF120, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833969} normal block at 0x000001ABCB70E840, 8 bytes long.
 Data: < &#215;o&#203;&#171;   > 00 D7 6F CB AB 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001ABCB7026F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001ABCB700000, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001ABCB7160F0, 16 bytes long.
 Data: <&#232;rq&#203;&#171;           > E8 72 71 CB AB 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001ABCB7169B0, 16 bytes long.
 Data: <&#192;rq&#203;&#171;           > C0 72 71 CB AB 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001ABCB710530, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001ABCB716BE0, 16 bytes long.
 Data: < rq&#203;&#171;           > 98 72 71 CB AB 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001ABCB716960, 16 bytes long.
 Data: <prq&#203;&#171;           > 70 72 71 CB AB 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001ABCB716690, 16 bytes long.
 Data: <Hrq&#203;&#171;           > 48 72 71 CB AB 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001ABCB716640, 16 bytes long.
 Data: < rq&#203;&#171;           > 20 72 71 CB AB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001ABCB715860, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001ABCB7165F0, 16 bytes long.
 Data: <8#p&#203;&#171;           > 38 23 70 CB AB 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001ABCB7105F0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001ABCB7160A0, 16 bytes long.
 Data: < #p&#203;&#171;           > 10 23 70 CB AB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001ABCB7164B0, 16 bytes long.
 Data: <&#232;"p&#203;&#171;           > E8 22 70 CB AB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001ABCB7165A0, 16 bytes long.
 Data: <&#192;"p&#203;&#171;           > C0 22 70 CB AB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001ABCB716050, 16 bytes long.
 Data: < "p&#203;&#171;           > 98 22 70 CB AB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001ABCB716910, 16 bytes long.
 Data: <p"p&#203;&#171;           > 70 22 70 CB AB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001ABCB716D70, 16 bytes long.
 Data: <H"p&#203;&#171;           > 48 22 70 CB AB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001ABCB710C50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001ABCB716780, 16 bytes long.
 Data: < "p&#203;&#171;           > 20 22 70 CB AB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001ABCB702220, 320 bytes long.
 Data: < gq&#203;&#171;   P q&#203;&#171;   > 80 67 71 CB AB 01 00 00 50 0C 71 CB AB 01 00 00 
{280} normal block at 0x000001ABCB7168C0, 16 bytes long.
 Data: < rq&#203;&#171;           > 00 72 71 CB AB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001ABCB716F50, 16 bytes long.
 Data: <&#216;qq&#203;&#171;           > D8 71 71 CB AB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001ABCB7108F0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001ABCB716870, 16 bytes long.
 Data: <&#176;qq&#203;&#171;           > B0 71 71 CB AB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001ABCB710230, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001ABCB716AA0, 16 bytes long.
 Data: <&#248;pq&#203;&#171;           > F8 70 71 CB AB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001ABCB716C30, 16 bytes long.
 Data: <&#208;pq&#203;&#171;           > D0 70 71 CB AB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001ABCB716230, 16 bytes long.
 Data: <&#168;pq&#203;&#171;           > A8 70 71 CB AB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001ABCB716000, 16 bytes long.
 Data: < pq&#203;&#171;           > 80 70 71 CB AB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001ABCB716280, 16 bytes long.
 Data: <Xpq&#203;&#171;           > 58 70 71 CB AB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001ABCB716E10, 16 bytes long.
 Data: <0pq&#203;&#171;           > 30 70 71 CB AB 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001ABCB716550, 16 bytes long.
 Data: <p[q&#203;&#171;           > 70 5B 71 CB AB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001ABCB715B70, 40 bytes long.
 Data: <Peq&#203;&#171;   0&#229;?&#205;&#171;   > 50 65 71 CB AB 01 00 00 30 E5 3F CD AB 01 00 00 
{266} normal block at 0x000001ABCB716140, 16 bytes long.
 Data: < pq&#203;&#171;           > 10 70 71 CB AB 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001ABCB716820, 16 bytes long.
 Data: <&#232;oq&#203;&#171;           > E8 6F 71 CB AB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001ABCB710110, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001ABCB7167D0, 16 bytes long.
 Data: <&#192;oq&#203;&#171;           > C0 6F 71 CB AB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001ABCB716FC0, 992 bytes long.
 Data: <&#208;gq&#203;&#171;     q&#203;&#171;   > D0 67 71 CB AB 01 00 00 10 01 71 CB AB 01 00 00 
{98} normal block at 0x000001ABCB710890, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001ABCB70E070, 16 bytes long.
 Data: <&#224;[q&#203;&#171;           > E0 5B 71 CB AB 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001ABCB715BE0, 40 bytes long.
 Data: <p&#224;p&#203;&#171;     q&#203;&#171;   > 70 E0 70 CB AB 01 00 00 90 08 71 CB AB 01 00 00 
{75} normal block at 0x000001ABCB70EC00, 16 bytes long.
 Data: < &#234;vV&#246;           > 80 EA 76 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001ABCB70EB60, 16 bytes long.
 Data: <@&#233;vV&#246;           > 40 E9 76 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001ABCB70E750, 16 bytes long.
 Data: <&#248;WsV&#246;           > F8 57 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001ABCB70E570, 16 bytes long.
 Data: <&#216;WsV&#246;           > D8 57 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001ABCB70E520, 16 bytes long.
 Data: <P sV&#246;           > 50 04 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001ABCB70E930, 16 bytes long.
 Data: <0 sV&#246;           > 30 04 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001ABCB70E020, 16 bytes long.
 Data: <&#224; sV&#246;           > E0 02 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001ABCB70DD00, 16 bytes long.
 Data: <  sV&#246;           > 10 04 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001ABCB70E610, 16 bytes long.
 Data: <p sV&#246;           > 70 04 73 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001ABCB70E430, 16 bytes long.
 Data: < &#192;qV&#246;           > 18 C0 71 56 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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