Task 38585163

Name HIF2A_A34_A01_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND4570_0
Workunit 31548583
Created 19 Dec 2025, 3:03:21 UTC
Sent 19 Dec 2025, 3:03:24 UTC
Report deadline 24 Dec 2025, 3:03:24 UTC
Received 19 Dec 2025, 6:53:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 646441
Run time 3 hours 44 min 59 sec
CPU time 3 hours 44 min 59 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,859.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 440.86 MB
Peak swap size 6.41 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
22:04:56 (22456): wrapper (7.9.26016): starting
22:04:56 (22456): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A01_0.pdb
QB_A34_A01_0.xml
QB_A34_A01_equil.pdb
QB_A34_A01.inpcrd
QB_A34_A01_input.yaml
QB_A34_A01_mdlambda.pdb
QB_A34_A01_min.pdb
QB_A34_A01_npt.pdb
QB_A34_A01.pdb
QB_A34_A01.prmtop
QB_A34_A01_sys.xml
QB_A34_A01_therm.pdb
run.bat
run.sh
22:04:57 (22456): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:04:57 (22456): 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
01:52:12 (22456): C:/Windows/system32/cmd.exe exited; CPU time 13499.890625
01:52:12 (22456): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 257388131 bytes.
Dumping objects ->
{3835287} normal block at 0x0000028806D66310, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835276} normal block at 0x0000028804E29BE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x0000028804E29CC0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835254} normal block at 0x0000028804E29B70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x0000028804E29DA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835212} normal block at 0x0000028806DB1F30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835201} normal block at 0x0000028804E761E0, 140 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) : {3835198} normal block at 0x0000028804E2B1E0, 8 bytes long.
 Data: <  &#148;     > 00 00 94 06 88 02 00 00 
{3834575} normal block at 0x0000028804E76AD0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000028804E2B050, 8 bytes long.
 Data: <`&#239;&#225;     > 60 EF E1 04 88 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000028804E2D190, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000028804E11880, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000028804E2B2D0, 16 bytes long.
 Data: <8&#167;&#226;             > 38 A7 E2 04 88 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000028804E2AEC0, 16 bytes long.
 Data: < &#167;&#226;             > 10 A7 E2 04 88 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000028804E23B40, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000028804E25E80, 16 bytes long.
 Data: <&#232;&#166;&#226;             > E8 A6 E2 04 88 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028804E251B0, 16 bytes long.
 Data: <&#192;&#166;&#226;             > C0 A6 E2 04 88 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000028804E25B60, 16 bytes long.
 Data: < &#166;&#226;             > 98 A6 E2 04 88 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000028804E25660, 16 bytes long.
 Data: <p&#166;&#226;             > 70 A6 E2 04 88 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028804E2A040, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000028804E25390, 16 bytes long.
 Data: <&#248;&#162;&#226;             > F8 A2 E2 04 88 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028804E24200, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000028804E252A0, 16 bytes long.
 Data: <&#208;&#162;&#226;             > D0 A2 E2 04 88 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000028804E25D90, 16 bytes long.
 Data: <&#168;&#162;&#226;             > A8 A2 E2 04 88 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000028804E25A70, 16 bytes long.
 Data: < &#162;&#226;             > 80 A2 E2 04 88 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028804E25ED0, 16 bytes long.
 Data: <X&#162;&#226;             > 58 A2 E2 04 88 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000028804E25A20, 16 bytes long.
 Data: <0&#162;&#226;             > 30 A2 E2 04 88 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028804E254D0, 16 bytes long.
 Data: < &#162;&#226;             > 08 A2 E2 04 88 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028804E249E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000028804E25B10, 16 bytes long.
 Data: <&#224;&#161;&#226;             > E0 A1 E2 04 88 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028804E2A1E0, 320 bytes long.
 Data: < [&#226;     &#224;I&#226;     > 10 5B E2 04 88 02 00 00 E0 49 E2 04 88 02 00 00 
{277} normal block at 0x0000028804E25610, 16 bytes long.
 Data: <P&#166;&#226;             > 50 A6 E2 04 88 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028804E25840, 16 bytes long.
 Data: <(&#166;&#226;             > 28 A6 E2 04 88 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028804E24080, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000028804E25430, 16 bytes long.
 Data: < &#166;&#226;             > 00 A6 E2 04 88 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000028804E23C60, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000028804E25250, 16 bytes long.
 Data: <H&#165;&#226;             > 48 A5 E2 04 88 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000028804E25340, 16 bytes long.
 Data: < &#165;&#226;             > 20 A5 E2 04 88 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000028804E25890, 16 bytes long.
 Data: <&#248;&#164;&#226;             > F8 A4 E2 04 88 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000028804E252F0, 16 bytes long.
 Data: <&#208;&#164;&#226;             > D0 A4 E2 04 88 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000028804E25200, 16 bytes long.
 Data: <&#168;&#164;&#226;             > A8 A4 E2 04 88 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028804E25160, 16 bytes long.
 Data: < &#164;&#226;             > 80 A4 E2 04 88 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000028804E250C0, 16 bytes long.
 Data: < &#158;&#226;             > 10 9E E2 04 88 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028804E29E10, 40 bytes long.
 Data: <&#192;P&#226;     0 &#219;     > C0 50 E2 04 88 02 00 00 30 1F DB 06 88 02 00 00 
{263} normal block at 0x0000028804E257A0, 16 bytes long.
 Data: <`&#164;&#226;             > 60 A4 E2 04 88 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000028804E25AC0, 16 bytes long.
 Data: <8&#164;&#226;             > 38 A4 E2 04 88 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000028804E24620, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000028804E25CF0, 16 bytes long.
 Data: < &#164;&#226;             > 10 A4 E2 04 88 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000028804E2A410, 992 bytes long.
 Data: <&#240;\&#226;      F&#226;     > F0 5C E2 04 88 02 00 00 20 46 E2 04 88 02 00 00 
{95} normal block at 0x0000028804E24380, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000028804E256B0, 16 bytes long.
 Data: <&#176;8&#226;             > B0 38 E2 04 88 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000028804E238B0, 40 bytes long.
 Data: <&#176;V&#226;      C&#226;     > B0 56 E2 04 88 02 00 00 80 43 E2 04 88 02 00 00 
{72} normal block at 0x0000028804E25D40, 16 bytes long.
 Data: < &#234; &#239;&#246;           > 80 EA 8D EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000028804E25520, 16 bytes long.
 Data: <@&#233; &#239;&#246;           > 40 E9 8D EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000028804E25110, 16 bytes long.
 Data: <&#248;W&#138;&#239;&#246;           > F8 57 8A EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000028804E25E30, 16 bytes long.
 Data: <&#216;W&#138;&#239;&#246;           > D8 57 8A EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000028804E25570, 16 bytes long.
 Data: <P &#138;&#239;&#246;           > 50 04 8A EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000028804E25C00, 16 bytes long.
 Data: <0 &#138;&#239;&#246;           > 30 04 8A EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000028804E25020, 16 bytes long.
 Data: <&#224; &#138;&#239;&#246;           > E0 02 8A EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000028804E1D0D0, 16 bytes long.
 Data: <  &#138;&#239;&#246;           > 10 04 8A EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000028804E1D030, 16 bytes long.
 Data: <p &#138;&#239;&#246;           > 70 04 8A EF F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000028804E1DEE0, 16 bytes long.
 Data: < &#192; &#239;&#246;           > 18 C0 88 EF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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