Task 38581114

Name PFKFB3_A15_A03_r0_5-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND0478_0
Workunit 31545640
Created 12 Dec 2025, 10:34:47 UTC
Sent 12 Dec 2025, 10:35:09 UTC
Report deadline 17 Dec 2025, 10:35:09 UTC
Received 13 Dec 2025, 21:20:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550227
Run time 11 hours 23 min 33 sec
CPU time 10 hours 50 min 37 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 747.10 MB
Peak swap size 5.34 GB
Peak disk usage 4.22 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:54:54 (21028): wrapper (7.9.26016): starting
01:54:54 (21028): 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
01:54:59 (21028): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:54:59 (21028): 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
13:15:55 (21028): C:/Windows/system32/cmd.exe exited; CPU time 39037.750000
13:15:55 (21028): 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: 600430981 bytes.
Dumping objects ->
{3835215} normal block at 0x000001F22D0C72B0, 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 0x000001F22D0C7B70, 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 0x000001F22D0C6EC0, 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 0x000001F22D0C7630, 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 0x000001F22D0C7D30, 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 0x000001F22EC8BBC0, 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 0x000001F22D09FF20, 8 bytes long.
 Data: <   -&#242;   > 00 00 07 2D F2 01 00 00 
{3833943} normal block at 0x000001F22D09FED0, 8 bytes long.
 Data: <&#192;&#250;&#210;.&#242;   > C0 FA D2 2E F2 01 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000001F22D0A1F40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F22D08E000, 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 0x000001F22D097E30, 16 bytes long.
 Data: < 4 -&#242;           > 08 34 0A 2D F2 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F22D0979D0, 16 bytes long.
 Data: <&#224;3 -&#242;           > E0 33 0A 2D F2 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F22D09CD60, 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 0x000001F22D097840, 16 bytes long.
 Data: <&#184;3 -&#242;           > B8 33 0A 2D F2 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F22D0986F0, 16 bytes long.
 Data: < 3 -&#242;           > 90 33 0A 2D F2 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F22D097DE0, 16 bytes long.
 Data: <h3 -&#242;           > 68 33 0A 2D F2 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F22D0978E0, 16 bytes long.
 Data: <@3 -&#242;           > 40 33 0A 2D F2 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F22D09DF30, 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 0x000001F22D098650, 16 bytes long.
 Data: < . -&#242;           > 18 2E 0A 2D F2 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F22D09C5E0, 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 0x000001F22D097D90, 16 bytes long.
 Data: <&#240;- -&#242;           > F0 2D 0A 2D F2 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F22D098600, 16 bytes long.
 Data: <&#200;- -&#242;           > C8 2D 0A 2D F2 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F22D097D40, 16 bytes long.
 Data: <&#160;- -&#242;           > A0 2D 0A 2D F2 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F22D098470, 16 bytes long.
 Data: <x- -&#242;           > 78 2D 0A 2D F2 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F22D09FFC0, 16 bytes long.
 Data: <P- -&#242;           > 50 2D 0A 2D F2 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F22D09FE30, 16 bytes long.
 Data: <(- -&#242;           > 28 2D 0A 2D F2 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F22D09C0A0, 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 0x000001F22D09FDE0, 16 bytes long.
 Data: < - -&#242;           > 00 2D 0A 2D F2 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F22D0A2D00, 320 bytes long.
 Data: <&#224;&#253;	-&#242;   &#160;&#192;	-&#242;   > E0 FD 09 2D F2 01 00 00 A0 C0 09 2D F2 01 00 00 
{267} normal block at 0x000001F22D0A0150, 16 bytes long.
 Data: < 3 -&#242;           > 20 33 0A 2D F2 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F22D09FE80, 16 bytes long.
 Data: <&#248;2 -&#242;           > F8 32 0A 2D F2 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F22D09CEE0, 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 0x000001F22D09FF70, 16 bytes long.
 Data: <&#208;2 -&#242;           > D0 32 0A 2D F2 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F22D09C160, 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 0x000001F22D09FD90, 16 bytes long.
 Data: < 2 -&#242;           > 18 32 0A 2D F2 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F22D0A0010, 16 bytes long.
 Data: <&#240;1 -&#242;           > F0 31 0A 2D F2 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F22D09FD40, 16 bytes long.
 Data: <&#200;1 -&#242;           > C8 31 0A 2D F2 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F22D09FC50, 16 bytes long.
 Data: <&#160;1 -&#242;           > A0 31 0A 2D F2 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F22D09FC00, 16 bytes long.
 Data: <x1 -&#242;           > 78 31 0A 2D F2 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F22D09FBB0, 16 bytes long.
 Data: <P1 -&#242;           > 50 31 0A 2D F2 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F22D0A0060, 16 bytes long.
 Data: <&#224;&#221;	-&#242;           > E0 DD 09 2D F2 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001F22D09DDE0, 40 bytes long.
 Data: <`  -&#242;   &#192;&#187;&#200;.&#242;   > 60 00 0A 2D F2 01 00 00 C0 BB C8 2E F2 01 00 00 
{253} normal block at 0x000001F22D0A0100, 16 bytes long.
 Data: <01 -&#242;           > 30 31 0A 2D F2 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001F22D09FB60, 16 bytes long.
 Data: < 1 -&#242;           > 08 31 0A 2D F2 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001F22D09CB20, 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 0x000001F22D0A00B0, 16 bytes long.
 Data: <&#224;0 -&#242;           > E0 30 0A 2D F2 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001F22D0A30E0, 992 bytes long.
 Data: <&#176;  -&#242;    &#203;	-&#242;   > B0 00 0A 2D F2 01 00 00 20 CB 09 2D F2 01 00 00 
{85} normal block at 0x000001F22D09C9A0, 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 0x000001F22D098380, 16 bytes long.
 Data: <&#176;&#226;	-&#242;           > B0 E2 09 2D F2 01 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001F22D09E2B0, 40 bytes long.
 Data: < &#131;	-&#242;   &#160;&#201;	-&#242;   > 80 83 09 2D F2 01 00 00 A0 C9 09 2D F2 01 00 00 
{62} normal block at 0x000001F22D097BB0, 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 0x000001F22D097CA0, 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 0x000001F22D098290, 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 0x000001F22D097CF0, 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 0x000001F22D0981F0, 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 0x000001F22D098060, 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 0x000001F22D098510, 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 0x000001F22D097F20, 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 0x000001F22D097B10, 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 0x000001F22D098240, 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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