Task 38581111

Name PFKFB3_A15_A03_r0_2-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND3688_0
Workunit 31545637
Created 12 Dec 2025, 10:34:42 UTC
Sent 12 Dec 2025, 10:34:52 UTC
Report deadline 17 Dec 2025, 10:34:52 UTC
Received 13 Dec 2025, 9:52:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550227
Run time 11 hours 36 min 10 sec
CPU time 10 hours 56 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,809.25 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 745.51 MB
Peak swap size 5.34 GB
Peak disk usage 4.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:14:00 (4744): wrapper (7.9.26016): starting
14:14:00 (4744): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A03_0.pdb
QB_A15_A03_0.xml
QB_A15_A03_equil.pdb
QB_A15_A03.inpcrd
QB_A15_A03_input.yaml
QB_A15_A03_mdlambda.pdb
QB_A15_A03_min.pdb
QB_A15_A03_npt.pdb
QB_A15_A03.pdb
QB_A15_A03.prmtop
QB_A15_A03_sys.xml
QB_A15_A03_therm.pdb
run.bat
run.sh
14:14:03 (4744): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:14:03 (4744): 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\12\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\12\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
01:48:24 (4744): C:/Windows/system32/cmd.exe exited; CPU time 39407.156250
01:48:24 (4744): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 630018329 bytes.
Dumping objects ->
{3835215} normal block at 0x000001D35D94C770, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835204} normal block at 0x000001D35D94CEE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835193} normal block at 0x000001D35D94CAF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835182} normal block at 0x000001D35D94C0E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x000001D35D94C700, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835140} normal block at 0x000001D35DA0D480, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835127} normal block at 0x000001D35BEEE930, 8 bytes long.
 Data: <  &#235;[&#211;   > 00 00 EB 5B D3 01 00 00 
{3833943} normal block at 0x000001D35BEEEF70, 8 bytes long.
 Data: <0&#208;&#148;]&#211;   > 30 D0 94 5D D3 01 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000001D35BEF0920, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D35BED6000, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x000001D35BEE6B00, 16 bytes long.
 Data: < .&#239;[&#211;           > 18 2E EF 5B D3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D35BEE6AB0, 16 bytes long.
 Data: <&#240;-&#239;[&#211;           > F0 2D EF 5B D3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D35BEEB420, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x000001D35BEE6EC0, 16 bytes long.
 Data: <&#200;-&#239;[&#211;           > C8 2D EF 5B D3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D35BEE6A60, 16 bytes long.
 Data: <&#160;-&#239;[&#211;           > A0 2D EF 5B D3 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D35BEE6A10, 16 bytes long.
 Data: <x-&#239;[&#211;           > 78 2D EF 5B D3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D35BEE6970, 16 bytes long.
 Data: <P-&#239;[&#211;           > 50 2D EF 5B D3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D35BEECBD0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x000001D35BEE6BA0, 16 bytes long.
 Data: < _&#237;[&#211;           > 98 5F ED 5B D3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D35BEEB780, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x000001D35BEE6E20, 16 bytes long.
 Data: <p_&#237;[&#211;           > 70 5F ED 5B D3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D35BEE61A0, 16 bytes long.
 Data: <H_&#237;[&#211;           > 48 5F ED 5B D3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D35BEE6F60, 16 bytes long.
 Data: < _&#237;[&#211;           > 20 5F ED 5B D3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D35BEE6DD0, 16 bytes long.
 Data: <&#248;^&#237;[&#211;           > F8 5E ED 5B D3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D35BEEEFC0, 16 bytes long.
 Data: <&#208;^&#237;[&#211;           > D0 5E ED 5B D3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D35BEEEF20, 16 bytes long.
 Data: <&#168;^&#237;[&#211;           > A8 5E ED 5B D3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D35BEEBC60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x000001D35BEEEAC0, 16 bytes long.
 Data: < ^&#237;[&#211;           > 80 5E ED 5B D3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D35BED5E80, 320 bytes long.
 Data: <&#192;&#234;&#238;[&#211;   `&#188;&#238;[&#211;   > C0 EA EE 5B D3 01 00 00 60 BC EE 5B D3 01 00 00 
{267} normal block at 0x000001D35BEEE9D0, 16 bytes long.
 Data: <0-&#239;[&#211;           > 30 2D EF 5B D3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D35BEEEE30, 16 bytes long.
 Data: < -&#239;[&#211;           > 08 2D EF 5B D3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D35BEEAF40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x000001D35BEEEED0, 16 bytes long.
 Data: <&#224;,&#239;[&#211;           > E0 2C EF 5B D3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D35BEEB0C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x000001D35BEEE980, 16 bytes long.
 Data: <(,&#239;[&#211;           > 28 2C EF 5B D3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D35BEEEDE0, 16 bytes long.
 Data: < ,&#239;[&#211;           > 00 2C EF 5B D3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D35BEEED90, 16 bytes long.
 Data: <&#216;+&#239;[&#211;           > D8 2B EF 5B D3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D35BEEEC00, 16 bytes long.
 Data: <&#176;+&#239;[&#211;           > B0 2B EF 5B D3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001D35BEEE8E0, 16 bytes long.
 Data: < +&#239;[&#211;           > 88 2B EF 5B D3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D35BEEEE80, 16 bytes long.
 Data: <`+&#239;[&#211;           > 60 2B EF 5B D3 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001D35BEEED40, 16 bytes long.
 Data: < &#209;&#238;[&#211;           > 10 D1 EE 5B D3 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D35BEED110, 40 bytes long.
 Data: <@&#237;&#238;[&#211;    &#212;&#160;]&#211;   > 40 ED EE 5B D3 01 00 00 80 D4 A0 5D D3 01 00 00 
{253} normal block at 0x000001D35BEEE890, 16 bytes long.
 Data: <@+&#239;[&#211;           > 40 2B EF 5B D3 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001D35BEEECF0, 16 bytes long.
 Data: < +&#239;[&#211;           > 18 2B EF 5B D3 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001D35BEEB7E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x000001D35BEEEC50, 16 bytes long.
 Data: <&#240;*&#239;[&#211;           > F0 2A EF 5B D3 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001D35BEF2AF0, 992 bytes long.
 Data: <P&#236;&#238;[&#211;   &#224;&#183;&#238;[&#211;   > 50 EC EE 5B D3 01 00 00 E0 B7 EE 5B D3 01 00 00 
{85} normal block at 0x000001D35BEEBA80, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x000001D35BEE6470, 16 bytes long.
 Data: <&#160;&#208;&#238;[&#211;           > A0 D0 EE 5B D3 01 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001D35BEED0A0, 40 bytes long.
 Data: <pd&#238;[&#211;    &#186;&#238;[&#211;   > 70 64 EE 5B D3 01 00 00 80 BA EE 5B D3 01 00 00 
{62} normal block at 0x000001D35BEE6740, 16 bytes long.
 Data: < &#234;&#137;q&#246;           > 80 EA 89 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001D35BEE6880, 16 bytes long.
 Data: <@&#233;&#137;q&#246;           > 40 E9 89 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001D35BEE66F0, 16 bytes long.
 Data: <&#248;W&#134;q&#246;           > F8 57 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001D35BEE62E0, 16 bytes long.
 Data: <&#216;W&#134;q&#246;           > D8 57 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001D35BEE6150, 16 bytes long.
 Data: <P &#134;q&#246;           > 50 04 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001D35BEE6E70, 16 bytes long.
 Data: <0 &#134;q&#246;           > 30 04 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001D35BEE6650, 16 bytes long.
 Data: <&#224; &#134;q&#246;           > E0 02 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001D35BEE6100, 16 bytes long.
 Data: <  &#134;q&#246;           > 10 04 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001D35BEE6600, 16 bytes long.
 Data: <p &#134;q&#246;           > 70 04 86 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001D35BEE6290, 16 bytes long.
 Data: < &#192;&#132;q&#246;           > 18 C0 84 71 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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