Task 38581248

Name PFKFB3_A30_A36_r0_4-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND7121_0
Workunit 31545774
Created 12 Dec 2025, 10:40:43 UTC
Sent 12 Dec 2025, 10:40:48 UTC
Report deadline 17 Dec 2025, 10:40:48 UTC
Received 12 Dec 2025, 19:31:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646864
Run time 4 hours 24 min 3 sec
CPU time 4 hours 8 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 54,077.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 799.16 MB
Peak swap size 13.16 GB
Peak disk usage 3.62 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:06:26 (46308): wrapper (7.9.26016): starting
07:06:26 (46308): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A36_0.pdb
QB_A30_A36_0.xml
QB_A30_A36_equil.pdb
QB_A30_A36.inpcrd
QB_A30_A36_input.yaml
QB_A30_A36_mdlambda.pdb
QB_A30_A36_min.pdb
QB_A30_A36_npt.pdb
QB_A30_A36.pdb
QB_A30_A36.prmtop
QB_A30_A36_sys.xml
QB_A30_A36_therm.pdb
run.bat
run.sh
07:06:28 (46308): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:06:28 (46308): 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\0\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\0\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
11:29:30 (46308): C:/Windows/system32/cmd.exe exited; CPU time 14917.578125
11:29:30 (46308): 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: 382811497 bytes.
Dumping objects ->
{3835255} normal block at 0x00000233AB5496D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835244} normal block at 0x00000233AB5494A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835233} normal block at 0x00000233AB549C80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835222} normal block at 0x00000233AB549EB0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835211} normal block at 0x00000233AB549900, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835180} normal block at 0x00000233AD346D00, 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) : {3835167} normal block at 0x00000233AB51DE20, 8 bytes long.
 Data: <  &#174;&#171;3   > 00 00 AE AB 33 02 00 00 
{3833965} normal block at 0x00000233AB51D6A0, 8 bytes long.
 Data: <&#240;&#217;P&#171;3   > F0 D9 50 AB 33 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x00000233AB511530, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x00000233AB5127A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x00000233AB526830, 16 bytes long.
 Data: < qR&#171;3           > 18 71 52 AB 33 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000233AB526B00, 16 bytes long.
 Data: <&#240;pR&#171;3           > F0 70 52 AB 33 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000233AB51FA40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x00000233AB5261A0, 16 bytes long.
 Data: <&#200;pR&#171;3           > C8 70 52 AB 33 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000233AB526A60, 16 bytes long.
 Data: <&#160;pR&#171;3           > A0 70 52 AB 33 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000233AB526150, 16 bytes long.
 Data: <xpR&#171;3           > 78 70 52 AB 33 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000233AB525FC0, 16 bytes long.
 Data: <PpR&#171;3           > 50 70 52 AB 33 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000233AB524640, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x00000233AB526560, 16 bytes long.
 Data: <&#216;&#240;P&#171;3           > D8 F0 50 AB 33 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000233AB51FB60, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x00000233AB526AB0, 16 bytes long.
 Data: <&#176;&#240;P&#171;3           > B0 F0 50 AB 33 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000233AB5264C0, 16 bytes long.
 Data: < &#240;P&#171;3           > 88 F0 50 AB 33 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000233AB526A10, 16 bytes long.
 Data: <`&#240;P&#171;3           > 60 F0 50 AB 33 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000233AB525F70, 16 bytes long.
 Data: <8&#240;P&#171;3           > 38 F0 50 AB 33 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000233AB5267E0, 16 bytes long.
 Data: < &#240;P&#171;3           > 10 F0 50 AB 33 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000233AB5268D0, 16 bytes long.
 Data: <&#232;&#239;P&#171;3           > E8 EF 50 AB 33 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000233AB5206A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x00000233AB525F20, 16 bytes long.
 Data: <&#192;&#239;P&#171;3           > C0 EF 50 AB 33 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000233AB50EFC0, 320 bytes long.
 Data: < _R&#171;3   &#160; R&#171;3   > 20 5F 52 AB 33 02 00 00 A0 06 52 AB 33 02 00 00 
{278} normal block at 0x00000233AB526B50, 16 bytes long.
 Data: <0pR&#171;3           > 30 70 52 AB 33 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000233AB5269C0, 16 bytes long.
 Data: < pR&#171;3           > 08 70 52 AB 33 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000233AB5201C0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x00000233AB526920, 16 bytes long.
 Data: <&#224;oR&#171;3           > E0 6F 52 AB 33 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000233AB5200A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x00000233AB526420, 16 bytes long.
 Data: <(oR&#171;3           > 28 6F 52 AB 33 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000233AB525ED0, 16 bytes long.
 Data: < oR&#171;3           > 00 6F 52 AB 33 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000233AB525E30, 16 bytes long.
 Data: <&#216;nR&#171;3           > D8 6E 52 AB 33 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000233AB526740, 16 bytes long.
 Data: <&#176;nR&#171;3           > B0 6E 52 AB 33 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000233AB5266F0, 16 bytes long.
 Data: < nR&#171;3           > 88 6E 52 AB 33 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000233AB526380, 16 bytes long.
 Data: <`nR&#171;3           > 60 6E 52 AB 33 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000233AB526510, 16 bytes long.
 Data: <PBR&#171;3           > 50 42 52 AB 33 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000233AB524250, 40 bytes long.
 Data: < eR&#171;3    m4&#173;3   > 10 65 52 AB 33 02 00 00 00 6D 34 AD 33 02 00 00 
{264} normal block at 0x00000233AB5266A0, 16 bytes long.
 Data: <@nR&#171;3           > 40 6E 52 AB 33 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000233AB526060, 16 bytes long.
 Data: < nR&#171;3           > 18 6E 52 AB 33 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000233AB51FEC0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x00000233AB525E80, 16 bytes long.
 Data: <&#240;mR&#171;3           > F0 6D 52 AB 33 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000233AB526DF0, 992 bytes long.
 Data: < ^R&#171;3   &#192;&#254;Q&#171;3   > 80 5E 52 AB 33 02 00 00 C0 FE 51 AB 33 02 00 00 
{96} normal block at 0x00000233AB51FC20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x00000233AB51DC40, 16 bytes long.
 Data: < DR&#171;3           > 80 44 52 AB 33 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x00000233AB524480, 40 bytes long.
 Data: <@&#220;Q&#171;3    &#252;Q&#171;3   > 40 DC 51 AB 33 02 00 00 20 FC 51 AB 33 02 00 00 
{73} normal block at 0x00000233AB51E2D0, 16 bytes long.
 Data: < &#234;y&#160;&#246;           > 80 EA 79 A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x00000233AB51DA60, 16 bytes long.
 Data: <@&#233;y&#160;&#246;           > 40 E9 79 A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000233AB51D830, 16 bytes long.
 Data: <&#248;Wv&#160;&#246;           > F8 57 76 A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000233AB51DFB0, 16 bytes long.
 Data: <&#216;Wv&#160;&#246;           > D8 57 76 A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000233AB51DBA0, 16 bytes long.
 Data: <P v&#160;&#246;           > 50 04 76 A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000233AB51E190, 16 bytes long.
 Data: <0 v&#160;&#246;           > 30 04 76 A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000233AB51E3C0, 16 bytes long.
 Data: <&#224; v&#160;&#246;           > E0 02 76 A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000233AB51D7E0, 16 bytes long.
 Data: <  v&#160;&#246;           > 10 04 76 A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000233AB51E370, 16 bytes long.
 Data: <p v&#160;&#246;           > 70 04 76 A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000233AB51D650, 16 bytes long.
 Data: < &#192;t&#160;&#246;           > 18 C0 74 A0 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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