Task 38582241

Name PFKFB3_A18_A11_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-1-5-RND7320_0
Workunit 31546581
Created 13 Dec 2025, 0:08:12 UTC
Sent 13 Dec 2025, 0:08:15 UTC
Report deadline 18 Dec 2025, 0:08:15 UTC
Received 13 Dec 2025, 7:32:34 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 643988
Run time 6 hours 56 min 33 sec
CPU time 5 hours 45 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,625.82 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 783.81 MB
Peak swap size 7.06 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
01:33:43 (16584): wrapper (7.9.26016): starting
01:33:43 (16584): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A11_0.pdb
QB_A18_A11_0.xml
QB_A18_A11_equil.pdb
QB_A18_A11.inpcrd
QB_A18_A11_input.yaml
QB_A18_A11_mdlambda.pdb
QB_A18_A11_min.pdb
QB_A18_A11_npt.pdb
QB_A18_A11.pdb
QB_A18_A11.prmtop
QB_A18_A11_sys.xml
QB_A18_A11_therm.pdb
run.bat
run.sh
01:33:45 (16584): Library/usr/bin/tar.exe exited; CPU time 1053.796875
01:33:45 (16584): 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
08:29:10 (16584): C:/Windows/system32/cmd.exe exited; CPU time 19677.906250
08:29:10 (16584): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 336368827 bytes.
Dumping objects ->
{3835223} normal block at 0x000002247E136510, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835212} normal block at 0x000002247E135A90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x000002247E135860, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835190} normal block at 0x000002247E1363C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835179} normal block at 0x000002247E136430, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835148} normal block at 0x000002247FC3AEA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835137} normal block at 0x000002247FC9CB70, 102 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) : {3835134} normal block at 0x000002247E106630, 8 bytes long.
 Data: <   ~$   > 00 00 0A 7E 24 02 00 00 
{3834532} normal block at 0x000002247FC9CAC0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000002247E106C70, 8 bytes long.
 Data: <&#208;z&#205; $   > D0 7A CD 7F 24 02 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000002247E110FF0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002247E0FBB40, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000002247E112210, 16 bytes long.
 Data: <(6 ~$           > 28 36 11 7E 24 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002247E1120D0, 16 bytes long.
 Data: < 6 ~$           > 00 36 11 7E 24 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002247E10D340, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000002247E112030, 16 bytes long.
 Data: <&#216;5 ~$           > D8 35 11 7E 24 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002247E111F90, 16 bytes long.
 Data: <&#176;5 ~$           > B0 35 11 7E 24 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002247E111F40, 16 bytes long.
 Data: < 5 ~$           > 88 35 11 7E 24 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002247E1123A0, 16 bytes long.
 Data: <`5 ~$           > 60 35 11 7E 24 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002247E10B0A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000002247E112300, 16 bytes long.
 Data: < \ ~$           > 08 5C 0F 7E 24 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002247E10C920, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000002247E112E40, 16 bytes long.
 Data: <&#224;[ ~$           > E0 5B 0F 7E 24 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002247E1125D0, 16 bytes long.
 Data: <&#184;[ ~$           > B8 5B 0F 7E 24 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002247E112DF0, 16 bytes long.
 Data: < [ ~$           > 90 5B 0F 7E 24 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002247E1128A0, 16 bytes long.
 Data: <h[ ~$           > 68 5B 0F 7E 24 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002247E112D00, 16 bytes long.
 Data: <@[ ~$           > 40 5B 0F 7E 24 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002247E112530, 16 bytes long.
 Data: < [ ~$           > 18 5B 0F 7E 24 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002247E10C800, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000002247E112C60, 16 bytes long.
 Data: <&#240;Z ~$           > F0 5A 0F 7E 24 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002247E0F5AF0, 320 bytes long.
 Data: <`, ~$    &#200; ~$   > 60 2C 11 7E 24 02 00 00 00 C8 10 7E 24 02 00 00 
{271} normal block at 0x000002247E112E90, 16 bytes long.
 Data: <@5 ~$           > 40 35 11 7E 24 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002247E112BC0, 16 bytes long.
 Data: < 5 ~$           > 18 35 11 7E 24 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002247E10D220, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000002247E112A80, 16 bytes long.
 Data: <&#240;4 ~$           > F0 34 11 7E 24 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002247E10CCE0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000002247E112DA0, 16 bytes long.
 Data: <84 ~$           > 38 34 11 7E 24 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002247E1122B0, 16 bytes long.
 Data: < 4 ~$           > 10 34 11 7E 24 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002247E112170, 16 bytes long.
 Data: <&#232;3 ~$           > E8 33 11 7E 24 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002247E112D50, 16 bytes long.
 Data: <&#192;3 ~$           > C0 33 11 7E 24 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002247E112800, 16 bytes long.
 Data: < 3 ~$           > 98 33 11 7E 24 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002247E112A30, 16 bytes long.
 Data: <p3 ~$           > 70 33 11 7E 24 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002247E112990, 16 bytes long.
 Data: <&#160;&#183; ~$           > A0 B7 10 7E 24 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002247E10B7A0, 40 bytes long.
 Data: < ) ~$   &#160;&#174;&#195; $   > 90 29 11 7E 24 02 00 00 A0 AE C3 7F 24 02 00 00 
{257} normal block at 0x000002247E112940, 16 bytes long.
 Data: <P3 ~$           > 50 33 11 7E 24 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002247E1127B0, 16 bytes long.
 Data: <(3 ~$           > 28 33 11 7E 24 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002247E10CC20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000002247E111FE0, 16 bytes long.
 Data: < 3 ~$           > 00 33 11 7E 24 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002247E113300, 992 bytes long.
 Data: <&#224;  ~$    &#204; ~$   > E0 1F 11 7E 24 02 00 00 20 CC 10 7E 24 02 00 00 
{89} normal block at 0x000002247E10CDA0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000002247E107080, 16 bytes long.
 Data: < &#180; ~$           > 20 B4 10 7E 24 02 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000002247E10B420, 40 bytes long.
 Data: < p ~$   &#160;&#205; ~$   > 80 70 10 7E 24 02 00 00 A0 CD 10 7E 24 02 00 00 
{66} normal block at 0x000002247E106F90, 16 bytes long.
 Data: < &#234;u&#246;&#247;           > 80 EA 75 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002247E106EA0, 16 bytes long.
 Data: <@&#233;u&#246;&#247;           > 40 E9 75 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002247E107030, 16 bytes long.
 Data: <&#248;Wr&#246;&#247;           > F8 57 72 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002247E107170, 16 bytes long.
 Data: <&#216;Wr&#246;&#247;           > D8 57 72 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002247E106BD0, 16 bytes long.
 Data: <P r&#246;&#247;           > 50 04 72 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002247E106770, 16 bytes long.
 Data: <0 r&#246;&#247;           > 30 04 72 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002247E106A90, 16 bytes long.
 Data: <&#224; r&#246;&#247;           > E0 02 72 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002247E106720, 16 bytes long.
 Data: <  r&#246;&#247;           > 10 04 72 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002247E106860, 16 bytes long.
 Data: <p r&#246;&#247;           > 70 04 72 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002247E1063B0, 16 bytes long.
 Data: < &#192;p&#246;&#247;           > 18 C0 70 F6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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