Task 38583520

Name PFKFB3_A18_A25_r0_1-QUICO_ATM_GAFF2_LOMAP_PFKFB3-0-5-RND3688_1
Workunit 31545671
Created 14 Dec 2025, 7:42:34 UTC
Sent 14 Dec 2025, 7:42:42 UTC
Report deadline 19 Dec 2025, 7:42:42 UTC
Received 14 Dec 2025, 15:31:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 506550
Run time 7 hours 46 min 49 sec
CPU time 7 hours 42 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 83,073.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 797.19 MB
Peak swap size 13.28 GB
Peak disk usage 3.62 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
23:44:13 (2696): wrapper (7.9.26016): starting
23:44:13 (2696): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A25_0.pdb
QB_A18_A25_0.xml
QB_A18_A25_equil.pdb
QB_A18_A25.inpcrd
QB_A18_A25_input.yaml
QB_A18_A25_mdlambda.pdb
QB_A18_A25_min.pdb
QB_A18_A25_npt.pdb
QB_A18_A25.pdb
QB_A18_A25.prmtop
QB_A18_A25_sys.xml
QB_A18_A25_therm.pdb
run.bat
run.sh
23:44:15 (2696): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:44:15 (2696): 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
07:30:07 (2696): C:/Windows/system32/cmd.exe exited; CPU time 27724.578125
07:30:07 (2696): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 449846299 bytes.
Dumping objects ->
{3835310} normal block at 0x0000020A8E2401F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835299} normal block at 0x0000020A8E23FE00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x0000020A8E240110, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835277} normal block at 0x0000020A8C485060, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835266} normal block at 0x0000020A8C484F80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835235} normal block at 0x0000020A8E2BA9D0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x0000020A8E2CEA80, 102 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) : {3835221} normal block at 0x0000020A8C47DF60, 8 bytes long.
 Data: <   &#140;    > 00 00 99 8C 0A 02 00 00 
{3834573} normal block at 0x0000020A8E2CEDF0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000020A8C47DF10, 8 bytes long.
 Data: <pU4&#142;    > 70 55 34 8E 0A 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000020A8C470CA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000020A8C471B30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000020A8C486700, 16 bytes long.
 Data: <&#216;kH&#140;            > D8 6B 48 8C 0A 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000020A8C4863E0, 16 bytes long.
 Data: <&#176;kH&#140;            > B0 6B 48 8C 0A 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000020A8C480FA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000020A8C4862A0, 16 bytes long.
 Data: < kH&#140;            > 88 6B 48 8C 0A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000020A8C485A80, 16 bytes long.
 Data: <`kH&#140;            > 60 6B 48 8C 0A 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000020A8C4861B0, 16 bytes long.
 Data: <8kH&#140;            > 38 6B 48 8C 0A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000020A8C486070, 16 bytes long.
 Data: < kH&#140;            > 10 6B 48 8C 0A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000020A8C484D50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000020A8C486250, 16 bytes long.
 Data: <&#200;&#242;F&#140;            > C8 F2 46 8C 0A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000020A8C481660, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000020A8C486660, 16 bytes long.
 Data: <&#160;&#242;F&#140;            > A0 F2 46 8C 0A 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000020A8C485F30, 16 bytes long.
 Data: <x&#242;F&#140;            > 78 F2 46 8C 0A 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000020A8C486340, 16 bytes long.
 Data: <P&#242;F&#140;            > 50 F2 46 8C 0A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000020A8C486610, 16 bytes long.
 Data: <(&#242;F&#140;            > 28 F2 46 8C 0A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000020A8C486390, 16 bytes long.
 Data: < &#242;F&#140;            > 00 F2 46 8C 0A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000020A8C485E40, 16 bytes long.
 Data: <&#216;&#241;F&#140;            > D8 F1 46 8C 0A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000020A8C481420, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000020A8C4867F0, 16 bytes long.
 Data: <&#176;&#241;F&#140;            > B0 F1 46 8C 0A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000020A8C46F1B0, 320 bytes long.
 Data: <&#240;gH&#140;      H&#140;    > F0 67 48 8C 0A 02 00 00 20 14 48 8C 0A 02 00 00 
{275} normal block at 0x0000020A8C485D50, 16 bytes long.
 Data: <&#240;jH&#140;            > F0 6A 48 8C 0A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000020A8C485BC0, 16 bytes long.
 Data: <&#200;jH&#140;            > C8 6A 48 8C 0A 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000020A8C481780, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000020A8C486520, 16 bytes long.
 Data: <&#160;jH&#140;            > A0 6A 48 8C 0A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000020A8C480DC0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000020A8C486430, 16 bytes long.
 Data: <&#232;iH&#140;            > E8 69 48 8C 0A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000020A8C4864D0, 16 bytes long.
 Data: <&#192;iH&#140;            > C0 69 48 8C 0A 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000020A8C485AD0, 16 bytes long.
 Data: < iH&#140;            > 98 69 48 8C 0A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000020A8C485C10, 16 bytes long.
 Data: <piH&#140;            > 70 69 48 8C 0A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000020A8C4867A0, 16 bytes long.
 Data: <HiH&#140;            > 48 69 48 8C 0A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000020A8C4865C0, 16 bytes long.
 Data: < iH&#140;            > 20 69 48 8C 0A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000020A8C485B70, 16 bytes long.
 Data: <&#224;LH&#140;            > E0 4C 48 8C 0A 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000020A8C484CE0, 40 bytes long.
 Data: <p[H&#140;    &#208;&#169;+&#142;    > 70 5B 48 8C 0A 02 00 00 D0 A9 2B 8E 0A 02 00 00 
{261} normal block at 0x0000020A8C485EE0, 16 bytes long.
 Data: < iH&#140;            > 00 69 48 8C 0A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000020A8C486200, 16 bytes long.
 Data: <&#216;hH&#140;            > D8 68 48 8C 0A 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000020A8C4813C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000020A8C486750, 16 bytes long.
 Data: <&#176;hH&#140;            > B0 68 48 8C 0A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000020A8C4868B0, 992 bytes long.
 Data: <PgH&#140;    &#192; H&#140;    > 50 67 48 8C 0A 02 00 00 C0 13 48 8C 0A 02 00 00 
{93} normal block at 0x0000020A8C481240, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000020A8C47D920, 16 bytes long.
 Data: <0NH&#140;            > 30 4E 48 8C 0A 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000020A8C484E30, 40 bytes long.
 Data: < &#217;G&#140;    @ H&#140;    > 20 D9 47 8C 0A 02 00 00 40 12 48 8C 0A 02 00 00 
{70} normal block at 0x0000020A8C47DFB0, 16 bytes long.
 Data: < &#234;&#216;&#194;&#246;           > 80 EA D8 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000020A8C47DD80, 16 bytes long.
 Data: <@&#233;&#216;&#194;&#246;           > 40 E9 D8 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000020A8C47D880, 16 bytes long.
 Data: <&#248;W&#213;&#194;&#246;           > F8 57 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000020A8C47DD30, 16 bytes long.
 Data: <&#216;W&#213;&#194;&#246;           > D8 57 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000020A8C47DEC0, 16 bytes long.
 Data: <P &#213;&#194;&#246;           > 50 04 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000020A8C47DCE0, 16 bytes long.
 Data: <0 &#213;&#194;&#246;           > 30 04 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000020A8C47D790, 16 bytes long.
 Data: <&#224; &#213;&#194;&#246;           > E0 02 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000020A8C47D7E0, 16 bytes long.
 Data: <  &#213;&#194;&#246;           > 10 04 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000020A8C47E0F0, 16 bytes long.
 Data: <p &#213;&#194;&#246;           > 70 04 D5 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000020A8C47D6A0, 16 bytes long.
 Data: < &#192;&#211;&#194;&#246;           > 18 C0 D3 C2 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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