Task 38583016

Name PFKFB3_A17_A37_r0_3-QUICO_ATM_GAFF2_LOMAP_PFKFB3-2-5-RND0112_0
Workunit 31547226
Created 13 Dec 2025, 17:17:52 UTC
Sent 13 Dec 2025, 17:17:54 UTC
Report deadline 18 Dec 2025, 17:17:54 UTC
Received 14 Dec 2025, 4:57:33 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648092
Run time 5 hours 19 min 59 sec
CPU time 5 hours 19 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,706.26 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 795.86 MB
Peak swap size 13.11 GB
Peak disk usage 3.69 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:27:32 (3516): wrapper (7.9.26016): starting
15:27:32 (3516): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A37_0.pdb
QB_A17_A37_0.xml
QB_A17_A37_equil.pdb
QB_A17_A37.inpcrd
QB_A17_A37_input.yaml
QB_A17_A37_mdlambda.pdb
QB_A17_A37_min.pdb
QB_A17_A37_npt.pdb
QB_A17_A37.pdb
QB_A17_A37.prmtop
QB_A17_A37_sys.xml
QB_A17_A37_therm.pdb
run.bat
run.sh
15:27:34 (3516): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:27:34 (3516): 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
20:43:19 (3516): C:/Windows/system32/cmd.exe exited; CPU time 19199.781250
20:43:19 (3516): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 302630099 bytes.
Dumping objects ->
{3835566} normal block at 0x000001E3016019A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x000001E301601B60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835544} normal block at 0x000001E301601BD0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835533} normal block at 0x000001E301601C40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835522} normal block at 0x000001E301601A80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835491} normal block at 0x000001E3016F8B60, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835480} normal block at 0x000001E37F93DC30, 235 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) : {3835477} normal block at 0x000001E37F94E020, 8 bytes long.
 Data: <  N &#227;   > 00 00 4E 01 E3 01 00 00 
{3834701} normal block at 0x000001E37F93DB00, 235 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 0x000001E37F94DDA0, 8 bytes long.
 Data: < &#198;p &#227;   > 80 C6 70 01 E3 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001E37F9419D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001E37F942740, 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 0x000001E37F9561D0, 16 bytes long.
 Data: < h&#149; &#227;           > 88 68 95 7F E3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E37F9558C0, 16 bytes long.
 Data: <`h&#149; &#227;           > 60 68 95 7F E3 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001E37F950F20, 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 0x000001E37F955AF0, 16 bytes long.
 Data: <8h&#149; &#227;           > 38 68 95 7F E3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E37F956090, 16 bytes long.
 Data: < h&#149; &#227;           > 10 68 95 7F E3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E37F956040, 16 bytes long.
 Data: <&#232;g&#149; &#227;           > E8 67 95 7F E3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E37F955FF0, 16 bytes long.
 Data: <&#192;g&#149; &#227;           > C0 67 95 7F E3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001E37F93C2A0, 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 0x000001E37F9556E0, 16 bytes long.
 Data: <&#168; &#149; &#227;           > A8 0D 95 7F E3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001E37F951760, 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 0x000001E37F955F50, 16 bytes long.
 Data: <  &#149; &#227;           > 80 0D 95 7F E3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E37F955F00, 16 bytes long.
 Data: <X &#149; &#227;           > 58 0D 95 7F E3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E37F955FA0, 16 bytes long.
 Data: <0 &#149; &#227;           > 30 0D 95 7F E3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E37F956130, 16 bytes long.
 Data: <  &#149; &#227;           > 08 0D 95 7F E3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E37F955E60, 16 bytes long.
 Data: <&#224; &#149; &#227;           > E0 0C 95 7F E3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E37F955E10, 16 bytes long.
 Data: <&#184; &#149; &#227;           > B8 0C 95 7F E3 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001E37F951C40, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001E37F955AA0, 16 bytes long.
 Data: <  &#149; &#227;           > 90 0C 95 7F E3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001E37F950C90, 320 bytes long.
 Data: <&#160;Z&#149; &#227;   @ &#149; &#227;   > A0 5A 95 7F E3 01 00 00 40 1C 95 7F E3 01 00 00 
{272} normal block at 0x000001E37F955B40, 16 bytes long.
 Data: <&#160;g&#149; &#227;           > A0 67 95 7F E3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E37F955EB0, 16 bytes long.
 Data: <xg&#149; &#227;           > 78 67 95 7F E3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001E37F951160, 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 0x000001E37F955DC0, 16 bytes long.
 Data: <Pg&#149; &#227;           > 50 67 95 7F E3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001E37F951DC0, 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 0x000001E37F956180, 16 bytes long.
 Data: < f&#149; &#227;           > 98 66 95 7F E3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E37F955780, 16 bytes long.
 Data: <pf&#149; &#227;           > 70 66 95 7F E3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E37F955D20, 16 bytes long.
 Data: <Hf&#149; &#227;           > 48 66 95 7F E3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E37F956270, 16 bytes long.
 Data: < f&#149; &#227;           > 20 66 95 7F E3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E37F955C80, 16 bytes long.
 Data: <&#248;e&#149; &#227;           > F8 65 95 7F E3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001E37F955A50, 16 bytes long.
 Data: <&#208;e&#149; &#227;           > D0 65 95 7F E3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E37F956400, 16 bytes long.
 Data: < &#195;&#147; &#227;           > 10 C3 93 7F E3 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001E37F93C310, 40 bytes long.
 Data: < d&#149; &#227;   `&#139;o &#227;   > 00 64 95 7F E3 01 00 00 60 8B 6F 01 E3 01 00 00 
{258} normal block at 0x000001E37F955CD0, 16 bytes long.
 Data: <&#176;e&#149; &#227;           > B0 65 95 7F E3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E37F955870, 16 bytes long.
 Data: < e&#149; &#227;           > 88 65 95 7F E3 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001E37F951640, 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 0x000001E37F955910, 16 bytes long.
 Data: <`e&#149; &#227;           > 60 65 95 7F E3 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001E37F956560, 992 bytes long.
 Data: < Y&#149; &#227;   @ &#149; &#227;   > 10 59 95 7F E3 01 00 00 40 16 95 7F E3 01 00 00 
{90} normal block at 0x000001E37F951100, 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 0x000001E37F94E7F0, 16 bytes long.
 Data: <`&#216;&#147; &#227;           > 60 D8 93 7F E3 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001E37F93D860, 40 bytes long.
 Data: <&#240;&#231;&#148; &#227;     &#149; &#227;   > F0 E7 94 7F E3 01 00 00 00 11 95 7F E3 01 00 00 
{67} normal block at 0x000001E37F94DDF0, 16 bytes long.
 Data: < &#234;}6&#247;           > 80 EA 7D 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E37F94E1B0, 16 bytes long.
 Data: <@&#233;}6&#247;           > 40 E9 7D 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E37F94DE90, 16 bytes long.
 Data: <&#248;Wz6&#247;           > F8 57 7A 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E37F94E750, 16 bytes long.
 Data: <&#216;Wz6&#247;           > D8 57 7A 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E37F94DB70, 16 bytes long.
 Data: <P z6&#247;           > 50 04 7A 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E37F94DB20, 16 bytes long.
 Data: <0 z6&#247;           > 30 04 7A 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E37F94E700, 16 bytes long.
 Data: <&#224; z6&#247;           > E0 02 7A 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E37F94E7A0, 16 bytes long.
 Data: <  z6&#247;           > 10 04 7A 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E37F94E160, 16 bytes long.
 Data: <p z6&#247;           > 70 04 7A 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001E37F94DFD0, 16 bytes long.
 Data: < &#192;x6&#247;           > 18 C0 78 36 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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