Task 38581139

Name PFKFB3_A18_A11_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND2451_0
Workunit 31545665
Created 12 Dec 2025, 10:35:52 UTC
Sent 12 Dec 2025, 10:35:55 UTC
Report deadline 17 Dec 2025, 10:35:55 UTC
Received 13 Dec 2025, 7:33:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 641259
Run time 20 hours 18 min 26 sec
CPU time 20 hours 18 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 3,036.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 791.09 MB
Peak swap size 18.87 GB
Peak disk usage 4.22 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:19:43 (23008): wrapper (7.9.26016): starting
06:19:43 (23008): 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
06:19:47 (23008): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:19:47 (23008): 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\62\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\62\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
02:25:10 (23008): C:/Windows/system32/cmd.exe exited; CPU time 73106.765625
02:25:10 (23008): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 1095904551 bytes.
Dumping objects ->
{3835348} normal block at 0x00000000004F45D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835337} normal block at 0x00000000004F41E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835326} normal block at 0x00000000004F4480, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835315} normal block at 0x00000000004F3F40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835304} normal block at 0x00000000004F4250, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835273} normal block at 0x00000000027389B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x000000000053F480, 141 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) : {3835259} normal block at 0x00000000004ED290, 8 bytes long.
 Data: <  G     > 00 00 47 00 00 00 00 00 
{3834603} normal block at 0x000000000053E920, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833949} normal block at 0x00000000004ED650, 8 bytes long.
 Data: < Fy     > 90 46 79 02 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x00000000004E13D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000000004E2330, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{290} normal block at 0x00000000004F5190, 16 bytes long.
 Data: < aO             > 98 61 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000000004F51E0, 16 bytes long.
 Data: <paO             > 70 61 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000000004F0C60, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{287} normal block at 0x00000000004F5910, 16 bytes long.
 Data: <HaO             > 48 61 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000000004F4C40, 16 bytes long.
 Data: < aO             > 20 61 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000000004F58C0, 16 bytes long.
 Data: <&#248;`O             > F8 60 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000000004F50A0, 16 bytes long.
 Data: <&#208;`O             > D0 60 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000000004D8BA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{282} normal block at 0x00000000004F4C90, 16 bytes long.
 Data: <H&#249;M             > 48 F9 4D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000000004F1440, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{280} normal block at 0x00000000004F5780, 16 bytes long.
 Data: < &#249;M             > 20 F9 4D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000000004F5320, 16 bytes long.
 Data: <&#248;&#248;M             > F8 F8 4D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000000004F57D0, 16 bytes long.
 Data: <&#208;&#248;M             > D0 F8 4D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000000004F4D80, 16 bytes long.
 Data: <&#168;&#248;M             > A8 F8 4D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000000004F5410, 16 bytes long.
 Data: < &#248;M             > 80 F8 4D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000000004F52D0, 16 bytes long.
 Data: <X&#248;M             > 58 F8 4D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000000004F1320, 32 bytes long.
 Data: <CUDA_DEVICE=3 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 33 00 50 55 
{272} normal block at 0x00000000004F5870, 16 bytes long.
 Data: <0&#248;M             > 30 F8 4D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000000004DF830, 320 bytes long.
 Data: <pXO       O     > 70 58 4F 00 00 00 00 00 20 13 4F 00 00 00 00 00 
{270} normal block at 0x00000000004F4BF0, 16 bytes long.
 Data: <&#176;`O             > B0 60 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000000004F55A0, 16 bytes long.
 Data: < `O             > 88 60 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000000004F12C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{267} normal block at 0x00000000004F5050, 16 bytes long.
 Data: <``O             > 60 60 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000000004F0CC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{265} normal block at 0x00000000004F4FB0, 16 bytes long.
 Data: <&#168;_O             > A8 5F 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000000004F4F60, 16 bytes long.
 Data: < _O             > 80 5F 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000000004F4CE0, 16 bytes long.
 Data: <X_O             > 58 5F 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000000004F5280, 16 bytes long.
 Data: <0_O             > 30 5F 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000000004F5820, 16 bytes long.
 Data: < _O             > 08 5F 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000000004F5640, 16 bytes long.
 Data: <&#224;^O             > E0 5E 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000000004F4AB0, 16 bytes long.
 Data: < &#140;M             > 10 8C 4D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000000004D8C10, 40 bytes long.
 Data: <&#176;JO     &#176;&#137;s     > B0 4A 4F 00 00 00 00 00 B0 89 73 02 00 00 00 00 
{256} normal block at 0x00000000004F4BA0, 16 bytes long.
 Data: <&#192;^O             > C0 5E 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000000004F56E0, 16 bytes long.
 Data: < ^O             > 98 5E 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000000004F1140, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{253} normal block at 0x00000000004F5000, 16 bytes long.
 Data: <p^O             > 70 5E 4F 00 00 00 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000000004F5E70, 992 bytes long.
 Data: < PO     @ O     > 00 50 4F 00 00 00 00 00 40 11 4F 00 00 00 00 00 
{88} normal block at 0x00000000004F0AE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{87} normal block at 0x00000000004EDE70, 16 bytes long.
 Data: <0&#197;M             > 30 C5 4D 00 00 00 00 00 00 00 00 00 00 00 00 00 
{86} normal block at 0x00000000004DC530, 40 bytes long.
 Data: <p&#222;N     &#224; O     > 70 DE 4E 00 00 00 00 00 E0 0A 4F 00 00 00 00 00 
{65} normal block at 0x00000000004EDBA0, 16 bytes long.
 Data: < &#234;$w&#247;           > 80 EA 24 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000000004ED010, 16 bytes long.
 Data: <@&#233;$w&#247;           > 40 E9 24 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000000004ED4C0, 16 bytes long.
 Data: <&#248;W!w&#247;           > F8 57 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000000004EDB50, 16 bytes long.
 Data: <&#216;W!w&#247;           > D8 57 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000000004EDA60, 16 bytes long.
 Data: <P !w&#247;           > 50 04 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000000004EDC40, 16 bytes long.
 Data: <0 !w&#247;           > 30 04 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000000004ED150, 16 bytes long.
 Data: <&#224; !w&#247;           > E0 02 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000000004EDBF0, 16 bytes long.
 Data: <  !w&#247;           > 10 04 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000000004ECFC0, 16 bytes long.
 Data: <p !w&#247;           > 70 04 21 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000000004ED470, 16 bytes long.
 Data: < &#192; w&#247;           > 18 C0 1F 77 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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