Task 38582894

Name PFKFB3_A27_A10_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND4151_0
Workunit 31547127
Created 13 Dec 2025, 14:22:55 UTC
Sent 13 Dec 2025, 14:23:01 UTC
Report deadline 18 Dec 2025, 14:23:01 UTC
Received 14 Dec 2025, 5:40:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 596249
Run time 10 hours 39 min 9 sec
CPU time 9 hours 19 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,528.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 736.43 MB
Peak swap size 3.84 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:01:35 (11388): wrapper (7.9.26016): starting
14:01:35 (11388): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A10_0.pdb
QB_A27_A10_0.xml
QB_A27_A10_equil.pdb
QB_A27_A10.inpcrd
QB_A27_A10_input.yaml
QB_A27_A10_mdlambda.pdb
QB_A27_A10_min.pdb
QB_A27_A10_npt.pdb
QB_A27_A10.pdb
QB_A27_A10.prmtop
QB_A27_A10_sys.xml
QB_A27_A10_therm.pdb
run.bat
run.sh
14:01:38 (11388): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:01:38 (11388): 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\8\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\8\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
00:38:57 (11388): C:/Windows/system32/cmd.exe exited; CPU time 33592.718750
00:38:57 (11388): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 469889503 bytes.
Dumping objects ->
{3835222} normal block at 0x000002718DCC6360, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x000002718DCC59C0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835200} normal block at 0x000002718DCC5F00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835189} normal block at 0x000002718DCC6520, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835178} normal block at 0x000002718DCC6130, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835147} normal block at 0x000002718F8CBB40, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835136} normal block at 0x000002718F92DAC0, 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) : {3835133} normal block at 0x000002718DC96320, 8 bytes long.
 Data: <  j q   > 00 00 6A 8F 71 02 00 00 
{3834532} normal block at 0x000002718F92D280, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833947} normal block at 0x000002718DC96000, 8 bytes long.
 Data: <P&#235;&#215; q   > 50 EB D7 8D 71 02 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000002718DC9FF80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002718DC9BF80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000002718DCA1970, 16 bytes long.
 Data: <&#200;5&#202; q           > C8 35 CA 8D 71 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002718DCA1150, 16 bytes long.
 Data: <&#160;5&#202; q           > A0 35 CA 8D 71 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002718DC9B140, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000002718DCA16F0, 16 bytes long.
 Data: <x5&#202; q           > 78 35 CA 8D 71 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002718DCA1470, 16 bytes long.
 Data: <P5&#202; q           > 50 35 CA 8D 71 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002718DCA1100, 16 bytes long.
 Data: <(5&#202; q           > 28 35 CA 8D 71 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002718DCA1420, 16 bytes long.
 Data: < 5&#202; q           > 00 35 CA 8D 71 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002718DC9C670, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000002718DCA1E20, 16 bytes long.
 Data: < &#183;&#200; q           > 18 B7 C8 8D 71 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002718DC9ABA0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000002718DCA1BF0, 16 bytes long.
 Data: <&#240;&#182;&#200; q           > F0 B6 C8 8D 71 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002718DCA0F70, 16 bytes long.
 Data: <&#200;&#182;&#200; q           > C8 B6 C8 8D 71 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002718DCA13D0, 16 bytes long.
 Data: <&#160;&#182;&#200; q           > A0 B6 C8 8D 71 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002718DCA1560, 16 bytes long.
 Data: <x&#182;&#200; q           > 78 B6 C8 8D 71 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002718DCA1830, 16 bytes long.
 Data: <P&#182;&#200; q           > 50 B6 C8 8D 71 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002718DCA11A0, 16 bytes long.
 Data: <(&#182;&#200; q           > 28 B6 C8 8D 71 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002718DC9AF60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000002718DCA18D0, 16 bytes long.
 Data: < &#182;&#200; q           > 00 B6 C8 8D 71 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002718DC8B600, 320 bytes long.
 Data: <&#208; &#202; q   `&#175;&#201; q   > D0 18 CA 8D 71 02 00 00 60 AF C9 8D 71 02 00 00 
{269} normal block at 0x000002718DCA1600, 16 bytes long.
 Data: <&#224;4&#202; q           > E0 34 CA 8D 71 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002718DCA15B0, 16 bytes long.
 Data: <&#184;4&#202; q           > B8 34 CA 8D 71 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002718DC9AFC0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000002718DCA1880, 16 bytes long.
 Data: < 4&#202; q           > 90 34 CA 8D 71 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002718DC9AB40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000002718DCA17E0, 16 bytes long.
 Data: <&#216;3&#202; q           > D8 33 CA 8D 71 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002718DCA1330, 16 bytes long.
 Data: <&#176;3&#202; q           > B0 33 CA 8D 71 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002718DCA1BA0, 16 bytes long.
 Data: < 3&#202; q           > 88 33 CA 8D 71 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002718DCA0FC0, 16 bytes long.
 Data: <`3&#202; q           > 60 33 CA 8D 71 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002718DCA1290, 16 bytes long.
 Data: <83&#202; q           > 38 33 CA 8D 71 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002718DCA1920, 16 bytes long.
 Data: < 3&#202; q           > 10 33 CA 8D 71 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002718DCA1240, 16 bytes long.
 Data: <&#160;&#200;&#201; q           > A0 C8 C9 8D 71 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002718DC9C8A0, 40 bytes long.
 Data: <@ &#202; q   @&#187;&#140; q   > 40 12 CA 8D 71 02 00 00 40 BB 8C 8F 71 02 00 00 
{255} normal block at 0x000002718DCA1510, 16 bytes long.
 Data: <&#240;2&#202; q           > F0 32 CA 8D 71 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002718DCA1010, 16 bytes long.
 Data: <&#200;2&#202; q           > C8 32 CA 8D 71 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000002718DC9ADE0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000002718DCA1380, 16 bytes long.
 Data: <&#160;2&#202; q           > A0 32 CA 8D 71 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000002718DCA32A0, 992 bytes long.
 Data: <  &#202; q   &#224;&#173;&#201; q   > 80 13 CA 8D 71 02 00 00 E0 AD C9 8D 71 02 00 00 
{87} normal block at 0x000002718DC9B320, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000002718DC96460, 16 bytes long.
 Data: <0&#200;&#201; q           > 30 C8 C9 8D 71 02 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000002718DC9C830, 40 bytes long.
 Data: <`d&#201; q    &#179;&#201; q   > 60 64 C9 8D 71 02 00 00 20 B3 C9 8D 71 02 00 00 
{64} normal block at 0x000002718DC96690, 16 bytes long.
 Data: < &#234;&#252;3&#247;           > 80 EA FC 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002718DC95BF0, 16 bytes long.
 Data: <@&#233;&#252;3&#247;           > 40 E9 FC 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002718DC96230, 16 bytes long.
 Data: <&#248;W&#249;3&#247;           > F8 57 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002718DC95E70, 16 bytes long.
 Data: <&#216;W&#249;3&#247;           > D8 57 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002718DC96050, 16 bytes long.
 Data: <P &#249;3&#247;           > 50 04 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002718DC96550, 16 bytes long.
 Data: <0 &#249;3&#247;           > 30 04 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002718DC961E0, 16 bytes long.
 Data: <&#224; &#249;3&#247;           > E0 02 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000002718DC95C90, 16 bytes long.
 Data: <  &#249;3&#247;           > 10 04 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000002718DC95A60, 16 bytes long.
 Data: <p &#249;3&#247;           > 70 04 F9 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000002718DC96140, 16 bytes long.
 Data: < &#192;&#247;3&#247;           > 18 C0 F7 33 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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