Task 38581472

Name HIF2A_A29_A22_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-0-5-RND8300_0
Workunit 31545993
Created 12 Dec 2025, 10:49:20 UTC
Sent 12 Dec 2025, 10:50:15 UTC
Report deadline 17 Dec 2025, 10:50:15 UTC
Received 13 Dec 2025, 9:56:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 623084
Run time 5 hours 38 min 47 sec
CPU time 5 hours 38 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 2,507.63 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 512.95 MB
Peak swap size 12.45 GB
Peak disk usage 2.93 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
13:18:55 (10352): wrapper (7.9.26016): starting
13:18:55 (10352): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A22_0.pdb
QB_A29_A22_0.xml
QB_A29_A22_equil.pdb
QB_A29_A22.inpcrd
QB_A29_A22_input.yaml
QB_A29_A22_mdlambda.pdb
QB_A29_A22_min.pdb
QB_A29_A22_npt.pdb
QB_A29_A22.pdb
QB_A29_A22.prmtop
QB_A29_A22_sys.xml
QB_A29_A22_therm.pdb
run.bat
run.sh
13:18:56 (10352): Library/usr/bin/tar.exe exited; CPU time 0.000000
13:18:56 (10352): 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\34\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\34\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
18:56:08 (10352): C:/Windows/system32/cmd.exe exited; CPU time 20327.203125
18:56:08 (10352): called boinc_finish(0)
0 bytes in 0 Free Blocks.
464 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: 362230169 bytes.
Dumping objects ->
{3835584} normal block at 0x0000025B2EEC9DC0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835573} normal block at 0x0000025B2EEC97A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835562} normal block at 0x0000025B2EEC9B90, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835551} normal block at 0x0000025B2EEC9FF0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835540} normal block at 0x0000025B2EECA5A0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835509} normal block at 0x0000025B30F9AD80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835498} normal block at 0x0000025B30FAEB30, 104 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) : {3835495} normal block at 0x0000025B2EE9E350, 8 bytes long.
 Data: <  U/[   > 00 00 55 2F 5B 02 00 00 
{3834781} normal block at 0x0000025B30FAEF50, 104 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834089} normal block at 0x0000025B2EE9DF90, 8 bytes long.
 Data: <&#208;  0[   > D0 E5 EA 30 5B 02 00 00 
..\zip\boinc_zip.cpp(122) : {320} normal block at 0x0000025B2EE91180, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{305} normal block at 0x0000025B2EE92810, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{304} normal block at 0x0000025B2EEA6B70, 16 bytes long.
 Data: < t .[           > F8 74 EA 2E 5B 02 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x0000025B2EEA7110, 16 bytes long.
 Data: <&#208;t .[           > D0 74 EA 2E 5B 02 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000025B2EEA0370, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{301} normal block at 0x0000025B2EEA68F0, 16 bytes long.
 Data: <&#168;t .[           > A8 74 EA 2E 5B 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000025B2EEA6440, 16 bytes long.
 Data: < t .[           > 80 74 EA 2E 5B 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000025B2EEA63F0, 16 bytes long.
 Data: <Xt .[           > 58 74 EA 2E 5B 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000025B2EEA64E0, 16 bytes long.
 Data: <0t .[           > 30 74 EA 2E 5B 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000025B2EEA4710, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{296} normal block at 0x0000025B2EEA70C0, 16 bytes long.
 Data: < &#186; .[           > E8 BA E8 2E 5B 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000025B2EEA0250, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{294} normal block at 0x0000025B2EEA6E40, 16 bytes long.
 Data: <&#192;&#186; .[           > C0 BA E8 2E 5B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000025B2EEA6B20, 16 bytes long.
 Data: < &#186; .[           > 98 BA E8 2E 5B 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000025B2EEA6DF0, 16 bytes long.
 Data: <p&#186; .[           > 70 BA E8 2E 5B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000025B2EEA6D50, 16 bytes long.
 Data: <H&#186; .[           > 48 BA E8 2E 5B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000025B2EEA63A0, 16 bytes long.
 Data: < &#186; .[           > 20 BA E8 2E 5B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000025B2EEA6350, 16 bytes long.
 Data: < &#185; .[           > F8 B9 E8 2E 5B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000025B2EEA0130, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{286} normal block at 0x0000025B2EEA6D00, 16 bytes long.
 Data: <&#208;&#185; .[           > D0 B9 E8 2E 5B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000025B2EE8B9D0, 320 bytes long.
 Data: < m .[   0  .[   > 00 6D EA 2E 5B 02 00 00 30 01 EA 2E 5B 02 00 00 
{284} normal block at 0x0000025B2EEA7070, 16 bytes long.
 Data: < t .[           > 10 74 EA 2E 5B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000025B2EEA68A0, 16 bytes long.
 Data: < s .[           > E8 73 EA 2E 5B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000025B2EEA0670, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{281} normal block at 0x0000025B2EEA6EE0, 16 bytes long.
 Data: <&#192;s .[           > C0 73 EA 2E 5B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000025B2EEA06D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{279} normal block at 0x0000025B2EEA6CB0, 16 bytes long.
 Data: < s .[           > 08 73 EA 2E 5B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000025B2EEA6300, 16 bytes long.
 Data: < r .[           > E0 72 EA 2E 5B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000025B2EEA6F80, 16 bytes long.
 Data: <&#184;r .[           > B8 72 EA 2E 5B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000025B2EEA6760, 16 bytes long.
 Data: < r .[           > 90 72 EA 2E 5B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000025B2EEA6940, 16 bytes long.
 Data: <hr .[           > 68 72 EA 2E 5B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000025B2EEA6C10, 16 bytes long.
 Data: <@r .[           > 40 72 EA 2E 5B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000025B2EEA6A30, 16 bytes long.
 Data: <@I .[           > 40 49 EA 2E 5B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000025B2EEA4940, 40 bytes long.
 Data: <0j .[    &#173; 0[   > 30 6A EA 2E 5B 02 00 00 80 AD F9 30 5B 02 00 00 
{270} normal block at 0x0000025B2EEA66C0, 16 bytes long.
 Data: < r .[           > 20 72 EA 2E 5B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000025B2EEA69E0, 16 bytes long.
 Data: < q .[           > F8 71 EA 2E 5B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000025B2EEA00D0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{267} normal block at 0x0000025B2EEA7020, 16 bytes long.
 Data: <&#208;q .[           > D0 71 EA 2E 5B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000025B2EEA71D0, 992 bytes long.
 Data: < p .[   &#208;  .[   > 20 70 EA 2E 5B 02 00 00 D0 00 EA 2E 5B 02 00 00 
{102} normal block at 0x0000025B2EEA0430, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{101} normal block at 0x0000025B2EE9E7B0, 16 bytes long.
 Data: <0F .[           > 30 46 EA 2E 5B 02 00 00 00 00 00 00 00 00 00 00 
{100} normal block at 0x0000025B2EEA4630, 40 bytes long.
 Data: <&#176;  .[   0  .[   > B0 E7 E9 2E 5B 02 00 00 30 04 EA 2E 5B 02 00 00 
{77} normal block at 0x0000025B2EE9DB80, 16 bytes long.
 Data: <  (&#211;            > 80 EA 28 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000025B2EE9DEA0, 16 bytes long.
 Data: <@ (&#211;            > 40 E9 28 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000025B2EE9E800, 16 bytes long.
 Data: < W%&#211;            > F8 57 25 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000025B2EE9E260, 16 bytes long.
 Data: <&#216;W%&#211;            > D8 57 25 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000025B2EE9E530, 16 bytes long.
 Data: <P %&#211;            > 50 04 25 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000025B2EE9DE00, 16 bytes long.
 Data: <0 %&#211;            > 30 04 25 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000025B2EE9E620, 16 bytes long.
 Data: <  %&#211;            > E0 02 25 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000025B2EE9E4E0, 16 bytes long.
 Data: <  %&#211;            > 10 04 25 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000025B2EE9E300, 16 bytes long.
 Data: <p %&#211;            > 70 04 25 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000025B2EE9E490, 16 bytes long.
 Data: < &#192;#&#211;            > 18 C0 23 D3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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