Task 38584331

Name PFKFB3_A28_A37_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND2219_1
Workunit 31545763
Created 17 Dec 2025, 10:40:24 UTC
Sent 17 Dec 2025, 10:40:26 UTC
Report deadline 22 Dec 2025, 10:40:26 UTC
Received 17 Dec 2025, 17:10:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 622440
Run time 6 hours 28 min 3 sec
CPU time 6 hours 28 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,672.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 771.59 MB
Peak swap size 8.53 GB
Peak disk usage 3.62 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
11:42:04 (44788): wrapper (7.9.26016): starting
11:42:04 (44788): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A37_0.pdb
QB_A28_A37_0.xml
QB_A28_A37_equil.pdb
QB_A28_A37.inpcrd
QB_A28_A37_input.yaml
QB_A28_A37_mdlambda.pdb
QB_A28_A37_min.pdb
QB_A28_A37_npt.pdb
QB_A28_A37.pdb
QB_A28_A37.prmtop
QB_A28_A37_sys.xml
QB_A28_A37_therm.pdb
run.bat
run.sh
11:42:06 (44788): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:42:06 (44788): 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\3\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\3\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
18:08:52 (44788): C:/Windows/system32/cmd.exe exited; CPU time 23283.703125
18:08:52 (44788): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 627559905 bytes.
Dumping objects ->
{3835342} normal block at 0x0000024701C6C7A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835331} normal block at 0x0000024701C6C3B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835320} normal block at 0x0000024701C6C490, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835309} normal block at 0x0000024701C6C960, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x000002477FE64A90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835267} normal block at 0x0000024701CB76A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x0000024701CCC1C0, 100 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) : {3835253} normal block at 0x000002477FE5D650, 8 bytes long.
 Data: <  &#162; G   > 00 00 A2 01 47 02 00 00 
{3834590} normal block at 0x0000024701CCC8A0, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x000002477FE5D7E0, 8 bytes long.
 Data: <&#208;&#213;&#228; G   > D0 D5 E4 7F 47 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002477FE51000, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002477FE51BD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000002477FE65F00, 16 bytes long.
 Data: < f&#230; G           > 08 66 E6 7F 47 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002477FE65550, 16 bytes long.
 Data: <&#224;e&#230; G           > E0 65 E6 7F 47 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002477FE61390, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000002477FE65460, 16 bytes long.
 Data: <&#184;e&#230; G           > B8 65 E6 7F 47 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002477FE65870, 16 bytes long.
 Data: < e&#230; G           > 90 65 E6 7F 47 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002477FE65910, 16 bytes long.
 Data: <he&#230; G           > 68 65 E6 7F 47 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002477FE65EB0, 16 bytes long.
 Data: <@e&#230; G           > 40 65 E6 7F 47 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002477FE64860, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000002477FE65370, 16 bytes long.
 Data: <  &#229; G           > 08 06 E5 7F 47 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002477FE60970, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000002477FE65A50, 16 bytes long.
 Data: <&#224; &#229; G           > E0 05 E5 7F 47 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002477FE65D20, 16 bytes long.
 Data: <&#184; &#229; G           > B8 05 E5 7F 47 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002477FE65CD0, 16 bytes long.
 Data: <  &#229; G           > 90 05 E5 7F 47 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002477FE65C80, 16 bytes long.
 Data: <h &#229; G           > 68 05 E5 7F 47 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002477FE660E0, 16 bytes long.
 Data: <@ &#229; G           > 40 05 E5 7F 47 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002477FE65C30, 16 bytes long.
 Data: <  &#229; G           > 18 05 E5 7F 47 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002477FE615D0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{274} normal block at 0x000002477FE65BE0, 16 bytes long.
 Data: <&#240; &#229; G           > F0 04 E5 7F 47 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002477FE504F0, 320 bytes long.
 Data: <&#224;[&#230; G   &#208; &#230; G   > E0 5B E6 7F 47 02 00 00 D0 15 E6 7F 47 02 00 00 
{272} normal block at 0x000002477FE66220, 16 bytes long.
 Data: < e&#230; G           > 20 65 E6 7F 47 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002477FE65A00, 16 bytes long.
 Data: <&#248;d&#230; G           > F8 64 E6 7F 47 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002477FE60CD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000002477FE659B0, 16 bytes long.
 Data: <&#208;d&#230; G           > D0 64 E6 7F 47 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002477FE61090, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000002477FE65730, 16 bytes long.
 Data: < d&#230; G           > 18 64 E6 7F 47 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002477FE65960, 16 bytes long.
 Data: <&#240;c&#230; G           > F0 63 E6 7F 47 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002477FE66090, 16 bytes long.
 Data: <&#200;c&#230; G           > C8 63 E6 7F 47 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002477FE65780, 16 bytes long.
 Data: <&#160;c&#230; G           > A0 63 E6 7F 47 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002477FE65E60, 16 bytes long.
 Data: <xc&#230; G           > 78 63 E6 7F 47 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002477FE65500, 16 bytes long.
 Data: <Pc&#230; G           > 50 63 E6 7F 47 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002477FE65410, 16 bytes long.
 Data: <&#176;I&#230; G           > B0 49 E6 7F 47 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002477FE649B0, 40 bytes long.
 Data: < T&#230; G   &#160;v&#203; G   > 10 54 E6 7F 47 02 00 00 A0 76 CB 01 47 02 00 00 
{258} normal block at 0x000002477FE658C0, 16 bytes long.
 Data: <0c&#230; G           > 30 63 E6 7F 47 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002477FE65E10, 16 bytes long.
 Data: < c&#230; G           > 08 63 E6 7F 47 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002477FE60A90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000002477FE65320, 16 bytes long.
 Data: <&#224;b&#230; G           > E0 62 E6 7F 47 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000002477FE662E0, 992 bytes long.
 Data: < S&#230; G     &#230; G   > 20 53 E6 7F 47 02 00 00 90 0A E6 7F 47 02 00 00 
{90} normal block at 0x000002477FE60F10, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000002477FE5DBA0, 16 bytes long.
 Data: <@I&#230; G           > 40 49 E6 7F 47 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000002477FE64940, 40 bytes long.
 Data: <&#160;&#219;&#229; G     &#230; G   > A0 DB E5 7F 47 02 00 00 10 0F E6 7F 47 02 00 00 
{67} normal block at 0x000002477FE5DB50, 16 bytes long.
 Data: < &#234;&#178;(&#247;           > 80 EA B2 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002477FE5DD30, 16 bytes long.
 Data: <@&#233;&#178;(&#247;           > 40 E9 B2 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002477FE5DB00, 16 bytes long.
 Data: <&#248;W&#175;(&#247;           > F8 57 AF 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002477FE5DAB0, 16 bytes long.
 Data: <&#216;W&#175;(&#247;           > D8 57 AF 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002477FE5D600, 16 bytes long.
 Data: <P &#175;(&#247;           > 50 04 AF 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002477FE5DE20, 16 bytes long.
 Data: <0 &#175;(&#247;           > 30 04 AF 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002477FE5DA10, 16 bytes long.
 Data: <&#224; &#175;(&#247;           > E0 02 AF 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002477FE5D4C0, 16 bytes long.
 Data: <  &#175;(&#247;           > 10 04 AF 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002477FE5D380, 16 bytes long.
 Data: <p &#175;(&#247;           > 70 04 AF 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002477FE5D920, 16 bytes long.
 Data: < &#192;&#173;(&#247;           > 18 C0 AD 28 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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