Task 38583073

Name HIF2A_A05_A35_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND8394_0
Workunit 31547274
Created 13 Dec 2025, 18:44:09 UTC
Sent 13 Dec 2025, 18:44:10 UTC
Report deadline 18 Dec 2025, 18:44:10 UTC
Received 14 Dec 2025, 7:21:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648094
Run time 2 hours 39 min
CPU time 2 hours 39 min
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,154.86 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 487.50 MB
Peak swap size 12.57 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:21:17 (18336): wrapper (7.9.26016): starting
22:21:17 (18336): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A35_0.pdb
QB_A05_A35_0.xml
QB_A05_A35_equil.pdb
QB_A05_A35.inpcrd
QB_A05_A35_input.yaml
QB_A05_A35_mdlambda.pdb
QB_A05_A35_min.pdb
QB_A05_A35_npt.pdb
QB_A05_A35.pdb
QB_A05_A35.prmtop
QB_A05_A35_sys.xml
QB_A05_A35_therm.pdb
run.bat
run.sh
22:21:18 (18336): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:21:18 (18336): 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\8\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\8\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
00:59:04 (18336): C:/Windows/system32/cmd.exe exited; CPU time 9540.156250
00:59:04 (18336): 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: 152148557 bytes.
Dumping objects ->
{3835566} normal block at 0x000001DD54842DE0, 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 0x000001DD54842C90, 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 0x000001DD54842F30, 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 0x000001DD54842C20, 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 0x000001DD548429F0, 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 0x000001DD566A43C0, 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 0x000001DD5482E010, 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 0x000001DD5483D030, 8 bytes long.
 Data: <  &#208;T&#221;   > 00 00 D0 54 DD 01 00 00 
{3834701} normal block at 0x000001DD5482DEE0, 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 0x000001DD5483D5D0, 8 bytes long.
 Data: <p&#231;[V&#221;   > 70 E7 5B 56 DD 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001DD54831270, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DD54831820, 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 0x000001DD54843750, 16 bytes long.
 Data: <&#248;L&#132;T&#221;           > F8 4C 84 54 DD 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DD548444C0, 16 bytes long.
 Data: <&#208;L&#132;T&#221;           > D0 4C 84 54 DD 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DD54840280, 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 0x000001DD54844420, 16 bytes long.
 Data: <&#168;L&#132;T&#221;           > A8 4C 84 54 DD 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DD54843610, 16 bytes long.
 Data: < L&#132;T&#221;           > 80 4C 84 54 DD 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DD54843B10, 16 bytes long.
 Data: <XL&#132;T&#221;           > 58 4C 84 54 DD 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DD54843980, 16 bytes long.
 Data: <0L&#132;T&#221;           > 30 4C 84 54 DD 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DD5482EAC0, 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 0x000001DD54843D90, 16 bytes long.
 Data: <X&#234;&#130;T&#221;           > 58 EA 82 54 DD 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DD54840A00, 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 0x000001DD54843F20, 16 bytes long.
 Data: <0&#234;&#130;T&#221;           > 30 EA 82 54 DD 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DD54843CA0, 16 bytes long.
 Data: < &#234;&#130;T&#221;           > 08 EA 82 54 DD 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DD548436B0, 16 bytes long.
 Data: <&#224;&#233;&#130;T&#221;           > E0 E9 82 54 DD 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DD54844560, 16 bytes long.
 Data: <&#184;&#233;&#130;T&#221;           > B8 E9 82 54 DD 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DD548441A0, 16 bytes long.
 Data: < &#233;&#130;T&#221;           > 90 E9 82 54 DD 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DD54844150, 16 bytes long.
 Data: <h&#233;&#130;T&#221;           > 68 E9 82 54 DD 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DD548405E0, 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 0x000001DD54843700, 16 bytes long.
 Data: <@&#233;&#130;T&#221;           > 40 E9 82 54 DD 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DD5482E940, 320 bytes long.
 Data: < 7&#132;T&#221;   &#224; &#132;T&#221;   > 00 37 84 54 DD 01 00 00 E0 05 84 54 DD 01 00 00 
{272} normal block at 0x000001DD54843A20, 16 bytes long.
 Data: < L&#132;T&#221;           > 10 4C 84 54 DD 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DD54844010, 16 bytes long.
 Data: <&#232;K&#132;T&#221;           > E8 4B 84 54 DD 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DD54840580, 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 0x000001DD548440B0, 16 bytes long.
 Data: <&#192;K&#132;T&#221;           > C0 4B 84 54 DD 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DD548409A0, 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 0x000001DD54843F70, 16 bytes long.
 Data: < K&#132;T&#221;           > 08 4B 84 54 DD 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DD54844510, 16 bytes long.
 Data: <&#224;J&#132;T&#221;           > E0 4A 84 54 DD 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DD54844240, 16 bytes long.
 Data: <&#184;J&#132;T&#221;           > B8 4A 84 54 DD 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DD54844060, 16 bytes long.
 Data: < J&#132;T&#221;           > 90 4A 84 54 DD 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DD54843B60, 16 bytes long.
 Data: <hJ&#132;T&#221;           > 68 4A 84 54 DD 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DD54844100, 16 bytes long.
 Data: <@J&#132;T&#221;           > 40 4A 84 54 DD 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DD54843D40, 16 bytes long.
 Data: <p&#207;&#130;T&#221;           > 70 CF 82 54 DD 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DD5482CF70, 40 bytes long.
 Data: <@=&#132;T&#221;   &#192;CjV&#221;   > 40 3D 84 54 DD 01 00 00 C0 43 6A 56 DD 01 00 00 
{258} normal block at 0x000001DD54843840, 16 bytes long.
 Data: < J&#132;T&#221;           > 20 4A 84 54 DD 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DD54843C50, 16 bytes long.
 Data: <&#248;I&#132;T&#221;           > F8 49 84 54 DD 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DD548408E0, 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 0x000001DD54843FC0, 16 bytes long.
 Data: <&#208;I&#132;T&#221;           > D0 49 84 54 DD 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001DD548449D0, 992 bytes long.
 Data: <&#192;?&#132;T&#221;   &#224; &#132;T&#221;   > C0 3F 84 54 DD 01 00 00 E0 08 84 54 DD 01 00 00 
{90} normal block at 0x000001DD54840AC0, 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 0x000001DD5483CEF0, 16 bytes long.
 Data: <&#176;&#250;&#130;T&#221;           > B0 FA 82 54 DD 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001DD5482FAB0, 40 bytes long.
 Data: <&#240;&#206;&#131;T&#221;   &#192; &#132;T&#221;   > F0 CE 83 54 DD 01 00 00 C0 0A 84 54 DD 01 00 00 
{67} normal block at 0x000001DD5483D580, 16 bytes long.
 Data: < &#234;&#188; &#247;           > 80 EA BC 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DD5483D800, 16 bytes long.
 Data: <@&#233;&#188; &#247;           > 40 E9 BC 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DD5483CB80, 16 bytes long.
 Data: <&#248;W&#185; &#247;           > F8 57 B9 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DD5483D260, 16 bytes long.
 Data: <&#216;W&#185; &#247;           > D8 57 B9 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DD5483D8A0, 16 bytes long.
 Data: <P &#185; &#247;           > 50 04 B9 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DD5483D4E0, 16 bytes long.
 Data: <0 &#185; &#247;           > 30 04 B9 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DD5483CE50, 16 bytes long.
 Data: <&#224; &#185; &#247;           > E0 02 B9 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DD5483D3A0, 16 bytes long.
 Data: <  &#185; &#247;           > 10 04 B9 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DD5483DA80, 16 bytes long.
 Data: <p &#185; &#247;           > 70 04 B9 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001DD5483CD60, 16 bytes long.
 Data: < &#192;&#183; &#247;           > 18 C0 B7 98 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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