Task 38581052

Name PFKFB3_A09_A37_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND7696_0
Workunit 31545578
Created 12 Dec 2025, 10:32:07 UTC
Sent 12 Dec 2025, 10:32:14 UTC
Report deadline 17 Dec 2025, 10:32:14 UTC
Received 13 Dec 2025, 19:09:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 457130
Run time 12 hours 18 min 37 sec
CPU time 12 hours 18 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,333.95 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 763.58 MB
Peak swap size 9.95 GB
Peak disk usage 3.62 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
06:47:33 (16592): wrapper (7.9.26016): starting
06:47:33 (16592): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A37_0.pdb
QB_A09_A37_0.xml
QB_A09_A37_equil.pdb
QB_A09_A37.inpcrd
QB_A09_A37_input.yaml
QB_A09_A37_mdlambda.pdb
QB_A09_A37_min.pdb
QB_A09_A37_npt.pdb
QB_A09_A37.pdb
QB_A09_A37.prmtop
QB_A09_A37_sys.xml
QB_A09_A37_therm.pdb
run.bat
run.sh
06:47:35 (16592): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:47:35 (16592): 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:\BOINC7.6data\slots\15\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:\BOINC7.6data\slots\15\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
19:00:11 (16592): C:/Windows/system32/cmd.exe exited; CPU time 44317.812500
19:00:11 (16592): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 642084365 bytes.
Dumping objects ->
{3835315} normal block at 0x0000020F4DC80FB0, 48 bytes long.
 Data: <PATH=C:\BOINC7.6> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 37 2E 36 
{3835304} normal block at 0x0000020F4DDC4710, 32 bytes long.
 Data: <HOME=C:\BOINC7.6> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 37 2E 36 
{3835293} normal block at 0x0000020F4DDC5670, 32 bytes long.
 Data: <TMP=C:\BOINC7.6d> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 37 2E 36 64 
{3835282} normal block at 0x0000020F4DDC4830, 32 bytes long.
 Data: <TEMP=C:\BOINC7.6> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 37 2E 36 
{3835271} normal block at 0x0000020F4DDC5850, 32 bytes long.
 Data: <TMPDIR=C:\BOINC7> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 37 
{3835240} normal block at 0x0000020F4DC814F0, 48 bytes long.
 Data: <PATH=C:\BOINC7.6> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 37 2E 36 
{3835229} normal block at 0x0000020F4DD22700, 180 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) : {3835226} normal block at 0x0000020F4C137580, 8 bytes long.
 Data: <   L    > 00 00 11 4C 0F 02 00 00 
{3834584} normal block at 0x0000020F4DD22340, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x0000020F4C1368B0, 8 bytes long.
 Data: <&#208;M&#200;M    > D0 4D C8 4D 0F 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000020F4C141530, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020F4C125EE0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x0000020F4C142ED0, 16 bytes long.
 Data: <h; L            > 68 3B 14 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000020F4C142A70, 16 bytes long.
 Data: <@; L            > 40 3B 14 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020F4C13D510, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x0000020F4C1425C0, 16 bytes long.
 Data: < ; L            > 18 3B 14 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020F4C1427A0, 16 bytes long.
 Data: <&#240;: L            > F0 3A 14 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020F4C143060, 16 bytes long.
 Data: <&#200;: L            > C8 3A 14 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000020F4C142CA0, 16 bytes long.
 Data: <&#160;: L            > A0 3A 14 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020F4C13B670, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x0000020F4C142890, 16 bytes long.
 Data: <x^ L            > 78 5E 12 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000020F4C13DC30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x0000020F4C142C50, 16 bytes long.
 Data: <P^ L            > 50 5E 12 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020F4C1432E0, 16 bytes long.
 Data: <(^ L            > 28 5E 12 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020F4C143330, 16 bytes long.
 Data: < ^ L            > 00 5E 12 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020F4C142E80, 16 bytes long.
 Data: <&#216;] L            > D8 5D 12 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020F4C142E30, 16 bytes long.
 Data: <&#176;] L            > B0 5D 12 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000020F4C142930, 16 bytes long.
 Data: < ] L            > 88 5D 12 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020F4C13D570, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x0000020F4C142CF0, 16 bytes long.
 Data: <`] L            > 60 5D 12 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020F4C125D60, 320 bytes long.
 Data: <&#240;, L    p&#213; L    > F0 2C 14 4C 0F 02 00 00 70 D5 13 4C 0F 02 00 00 
{273} normal block at 0x0000020F4C143290, 16 bytes long.
 Data: < : L            > 80 3A 14 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000020F4C1426B0, 16 bytes long.
 Data: <X: L            > 58 3A 14 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020F4C13D930, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x0000020F4C143010, 16 bytes long.
 Data: <0: L            > 30 3A 14 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020F4C13DAB0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x0000020F4C142570, 16 bytes long.
 Data: <x9 L            > 78 39 14 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020F4C1431F0, 16 bytes long.
 Data: <P9 L            > 50 39 14 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020F4C142DE0, 16 bytes long.
 Data: <(9 L            > 28 39 14 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020F4C1431A0, 16 bytes long.
 Data: < 9 L            > 00 39 14 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000020F4C1427F0, 16 bytes long.
 Data: <&#216;8 L            > D8 38 14 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020F4C142A20, 16 bytes long.
 Data: <&#176;8 L            > B0 38 14 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000020F4C142C00, 16 bytes long.
 Data: <`&#186; L            > 60 BA 13 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020F4C13BA60, 40 bytes long.
 Data: < , L    &#240; &#200;M    > 00 2C 14 4C 0F 02 00 00 F0 14 C8 4D 0F 02 00 00 
{259} normal block at 0x0000020F4C142840, 16 bytes long.
 Data: < 8 L            > 90 38 14 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000020F4C142D90, 16 bytes long.
 Data: <h8 L            > 68 38 14 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020F4C13D9F0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x0000020F4C142980, 16 bytes long.
 Data: <@8 L            > 40 38 14 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000020F4C143840, 992 bytes long.
 Data: < ) L    &#240;&#217; L    > 80 29 14 4C 0F 02 00 00 F0 D9 13 4C 0F 02 00 00 
{91} normal block at 0x0000020F4C13DB70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x0000020F4C137490, 16 bytes long.
 Data: <@&#187; L            > 40 BB 13 4C 0F 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000020F4C13BB40, 40 bytes long.
 Data: < t L    p&#219; L    > 90 74 13 4C 0F 02 00 00 70 DB 13 4C 0F 02 00 00 
{68} normal block at 0x0000020F4C136D10, 16 bytes long.
 Data: < &#234;&#135;&#147;&#246;           > 80 EA 87 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020F4C137350, 16 bytes long.
 Data: <@&#233;&#135;&#147;&#246;           > 40 E9 87 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020F4C136CC0, 16 bytes long.
 Data: <&#248;W&#132;&#147;&#246;           > F8 57 84 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020F4C136DB0, 16 bytes long.
 Data: <&#216;W&#132;&#147;&#246;           > D8 57 84 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020F4C137620, 16 bytes long.
 Data: <P &#132;&#147;&#246;           > 50 04 84 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020F4C136BD0, 16 bytes long.
 Data: <0 &#132;&#147;&#246;           > 30 04 84 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020F4C136AE0, 16 bytes long.
 Data: <&#224; &#132;&#147;&#246;           > E0 02 84 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020F4C136A90, 16 bytes long.
 Data: <  &#132;&#147;&#246;           > 10 04 84 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000020F4C136A40, 16 bytes long.
 Data: <p &#132;&#147;&#246;           > 70 04 84 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000020F4C136770, 16 bytes long.
 Data: < &#192;&#130;&#147;&#246;           > 18 C0 82 93 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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