Task 38583272

Name HIF2A_A08_A36_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND5725_0
Workunit 31547434
Created 14 Dec 2025, 0:09:14 UTC
Sent 14 Dec 2025, 0:09:23 UTC
Report deadline 19 Dec 2025, 0:09:23 UTC
Received 14 Dec 2025, 4:12:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627850
Run time 4 hours 2 min 1 sec
CPU time 3 hours 48 min 48 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 14,495.90 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 484.84 MB
Peak swap size 15.54 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>7.20.2</core_client_version>
<![CDATA[
<stderr_txt>
02:10:33 (2256): wrapper (7.9.26016): starting
02:10:33 (2256): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A36_0.pdb
QB_A08_A36_0.xml
QB_A08_A36_equil.pdb
QB_A08_A36.inpcrd
QB_A08_A36_input.yaml
QB_A08_A36_mdlambda.pdb
QB_A08_A36_min.pdb
QB_A08_A36_npt.pdb
QB_A08_A36.pdb
QB_A08_A36.prmtop
QB_A08_A36_sys.xml
QB_A08_A36_therm.pdb
run.bat
run.sh
02:10:36 (2256): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:10:36 (2256): 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\73\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\73\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
06:10:15 (2256): C:/Windows/system32/cmd.exe exited; CPU time 13728.000000
06:10:15 (2256): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 199706087 bytes.
Dumping objects ->
{3835305} normal block at 0x000001BB2A0A1560, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835294} normal block at 0x000001BB2A0A0B50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835283} normal block at 0x000001BB2A0A0920, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835272} normal block at 0x000001BB2A0A0840, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835261} normal block at 0x000001BB2A0A0D80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835230} normal block at 0x000001BB2A2EC040, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x000001BB2A286920, 180 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) : {3835215} normal block at 0x000001BB284C69E0, 8 bytes long.
 Data: <  G(&#187;   > 00 00 47 28 BB 01 00 00 
{3834569} normal block at 0x000001BB2A286DD0, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001BB284C6710, 8 bytes long.
 Data: <@(M(&#187;   > 40 28 4D 28 BB 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001BB284B5A30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001BB284BAE70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001BB284D33A0, 16 bytes long.
 Data: <&#216;AM(&#187;           > D8 41 4D 28 BB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001BB284D3350, 16 bytes long.
 Data: <&#176;AM(&#187;           > B0 41 4D 28 BB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001BB284CDD20, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001BB284D3D00, 16 bytes long.
 Data: < AM(&#187;           > 88 41 4D 28 BB 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001BB284D3120, 16 bytes long.
 Data: <`AM(&#187;           > 60 41 4D 28 BB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001BB284D3CB0, 16 bytes long.
 Data: <8AM(&#187;           > 38 41 4D 28 BB 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001BB284D38F0, 16 bytes long.
 Data: < AM(&#187;           > 10 41 4D 28 BB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001BB284CAD50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001BB284D30D0, 16 bytes long.
 Data: < &#189;K(&#187;           > 88 BD 4B 28 BB 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001BB284CD960, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001BB284D2FE0, 16 bytes long.
 Data: <`&#189;K(&#187;           > 60 BD 4B 28 BB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001BB284D3A80, 16 bytes long.
 Data: <8&#189;K(&#187;           > 38 BD 4B 28 BB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001BB284D2F90, 16 bytes long.
 Data: < &#189;K(&#187;           > 10 BD 4B 28 BB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001BB284D3E40, 16 bytes long.
 Data: <&#232;&#188;K(&#187;           > E8 BC 4B 28 BB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001BB284D3580, 16 bytes long.
 Data: <&#192;&#188;K(&#187;           > C0 BC 4B 28 BB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001BB284D3B20, 16 bytes long.
 Data: < &#188;K(&#187;           > 98 BC 4B 28 BB 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001BB284CD360, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001BB284D33F0, 16 bytes long.
 Data: <p&#188;K(&#187;           > 70 BC 4B 28 BB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001BB284BBC70, 320 bytes long.
 Data: <&#240;3M(&#187;   `&#211;L(&#187;   > F0 33 4D 28 BB 01 00 00 60 D3 4C 28 BB 01 00 00 
{268} normal block at 0x000001BB284D34E0, 16 bytes long.
 Data: <&#240;@M(&#187;           > F0 40 4D 28 BB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001BB284D2F40, 16 bytes long.
 Data: <&#200;@M(&#187;           > C8 40 4D 28 BB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001BB284CD480, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001BB284D2EF0, 16 bytes long.
 Data: <&#160;@M(&#187;           > A0 40 4D 28 BB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001BB284CD5A0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001BB284D3A30, 16 bytes long.
 Data: <&#232;?M(&#187;           > E8 3F 4D 28 BB 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001BB284D38A0, 16 bytes long.
 Data: <&#192;?M(&#187;           > C0 3F 4D 28 BB 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001BB284D3490, 16 bytes long.
 Data: < ?M(&#187;           > 98 3F 4D 28 BB 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001BB284D3DA0, 16 bytes long.
 Data: <p?M(&#187;           > 70 3F 4D 28 BB 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001BB284D3670, 16 bytes long.
 Data: <H?M(&#187;           > 48 3F 4D 28 BB 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001BB284D3DF0, 16 bytes long.
 Data: < ?M(&#187;           > 20 3F 4D 28 BB 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001BB284D3440, 16 bytes long.
 Data: <`&#176;L(&#187;           > 60 B0 4C 28 BB 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001BB284CB060, 40 bytes long.
 Data: <@4M(&#187;   @&#192;.*&#187;   > 40 34 4D 28 BB 01 00 00 40 C0 2E 2A BB 01 00 00 
{254} normal block at 0x000001BB284D3D50, 16 bytes long.
 Data: < ?M(&#187;           > 00 3F 4D 28 BB 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001BB284D39E0, 16 bytes long.
 Data: <&#216;>M(&#187;           > D8 3E 4D 28 BB 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001BB284CD7E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001BB284D3C60, 16 bytes long.
 Data: <&#176;>M(&#187;           > B0 3E 4D 28 BB 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001BB284D3EB0, 992 bytes long.
 Data: <`<M(&#187;   &#224;&#215;L(&#187;   > 60 3C 4D 28 BB 01 00 00 E0 D7 4C 28 BB 01 00 00 
{86} normal block at 0x000001BB284CD8A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001BB284C6D50, 16 bytes long.
 Data: <&#240;&#175;L(&#187;           > F0 AF 4C 28 BB 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001BB284CAFF0, 40 bytes long.
 Data: <PmL(&#187;   &#160;&#216;L(&#187;   > 50 6D 4C 28 BB 01 00 00 A0 D8 4C 28 BB 01 00 00 
{63} normal block at 0x000001BB284C68A0, 16 bytes long.
 Data: <&#128;&#234;&#156; &#247;           > 80 EA 9C 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001BB284C6350, 16 bytes long.
 Data: <@&#233;&#156; &#247;           > 40 E9 9C 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001BB284C6210, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 99 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001BB284C6BC0, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 99 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001BB284C6670, 16 bytes long.
 Data: <P   &#247;           > 50 04 99 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001BB284C6D00, 16 bytes long.
 Data: <0   &#247;           > 30 04 99 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001BB284C6760, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 99 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001BB284C6300, 16 bytes long.
 Data: <    &#247;           > 10 04 99 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001BB284C6990, 16 bytes long.
 Data: <p   &#247;           > 70 04 99 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001BB284C6940, 16 bytes long.
 Data: < &#192;&#151; &#247;           > 18 C0 97 11 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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