Task 38582607

Name HIF2A_A40_A25_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-3-5-RND2943_0
Workunit 31546898
Created 13 Dec 2025, 8:09:19 UTC
Sent 13 Dec 2025, 8:09:25 UTC
Report deadline 18 Dec 2025, 8:09:25 UTC
Received 13 Dec 2025, 18:25:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 621809
Run time 5 hours 5 min 54 sec
CPU time 5 hours 5 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,047.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 748.98 MB
Peak swap size 12.57 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:20:32 (14068): wrapper (7.9.26016): starting
08:20:32 (14068): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A40_A25_0.pdb
QB_A40_A25_0.xml
QB_A40_A25_equil.pdb
QB_A40_A25.inpcrd
QB_A40_A25_input.yaml
QB_A40_A25_mdlambda.pdb
QB_A40_A25_min.pdb
QB_A40_A25_npt.pdb
QB_A40_A25.pdb
QB_A40_A25.prmtop
QB_A40_A25_sys.xml
QB_A40_A25_therm.pdb
run.bat
run.sh
08:20:34 (14068): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:20:34 (14068): 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
13:24:27 (14068): C:/Windows/system32/cmd.exe exited; CPU time 18343.937500
13:24:27 (14068): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 236073719 bytes.
Dumping objects ->
{3835528} normal block at 0x0000000000455A90, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835517} normal block at 0x0000000000455A20, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835506} normal block at 0x00000000004557F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835495} normal block at 0x0000000000455780, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835484} normal block at 0x00000000004559B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835453} normal block at 0x00000000024A6C00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835442} normal block at 0x00000000004BB930, 141 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) : {3835439} normal block at 0x000000000044DC20, 8 bytes long.
 Data: <  &#130;     > 00 00 82 00 00 00 00 00 
{3834693} normal block at 0x00000000004BB520, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000000000044E1C0, 8 bytes long.
 Data: < &#234;;     > 90 EA 3B 02 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000000000440B50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000000000441AB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x0000000000456FD0, 16 bytes long.
 Data: < uE             > 18 75 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000000004569E0, 16 bytes long.
 Data: <&#240;tE             > F0 74 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000000004506D0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x0000000000456A80, 16 bytes long.
 Data: <&#200;tE             > C8 74 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000000000456990, 16 bytes long.
 Data: <&#160;tE             > A0 74 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000000004563F0, 16 bytes long.
 Data: <xtE             > 78 74 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000000000456800, 16 bytes long.
 Data: <PtE             > 50 74 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000000004558D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x0000000000456E40, 16 bytes long.
 Data: <H&#238;C             > 48 EE 43 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000000000450670, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x00000000004560D0, 16 bytes long.
 Data: < &#238;C             > 20 EE 43 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000000000456EE0, 16 bytes long.
 Data: <&#248;&#237;C             > F8 ED 43 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000000000456260, 16 bytes long.
 Data: <&#208;&#237;C             > D0 ED 43 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000000004567B0, 16 bytes long.
 Data: <&#168;&#237;C             > A8 ED 43 00 00 00 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000000000456580, 16 bytes long.
 Data: < &#237;C             > 80 ED 43 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000000000456210, 16 bytes long.
 Data: <X&#237;C             > 58 ED 43 00 00 00 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000000000450550, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x00000000004561C0, 16 bytes long.
 Data: <0&#237;C             > 30 ED 43 00 00 00 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000000000043ED30, 320 bytes long.
 Data: <&#192;aE     P E     > C0 61 45 00 00 00 00 00 50 05 45 00 00 00 00 00 
{279} normal block at 0x0000000000456F80, 16 bytes long.
 Data: <0tE             > 30 74 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000000000456DF0, 16 bytes long.
 Data: < tE             > 08 74 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000000000450370, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x0000000000456080, 16 bytes long.
 Data: <&#224;sE             > E0 73 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000000004502B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x0000000000456B70, 16 bytes long.
 Data: <(sE             > 28 73 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000000000456710, 16 bytes long.
 Data: < sE             > 00 73 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000000000456940, 16 bytes long.
 Data: <&#216;rE             > D8 72 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000000000456300, 16 bytes long.
 Data: <&#176;rE             > B0 72 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000000000456760, 16 bytes long.
 Data: < rE             > 88 72 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000000000456670, 16 bytes long.
 Data: <`rE             > 60 72 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000000004565D0, 16 bytes long.
 Data: <`XE             > 60 58 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000000000455860, 40 bytes long.
 Data: <&#208;eE      lJ     > D0 65 45 00 00 00 00 00 00 6C 4A 02 00 00 00 00 
{265} normal block at 0x0000000000456D50, 16 bytes long.
 Data: <@rE             > 40 72 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000000000456C10, 16 bytes long.
 Data: < rE             > 18 72 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000000000450A90, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x0000000000456DA0, 16 bytes long.
 Data: <&#240;qE             > F0 71 45 00 00 00 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000000004571F0, 992 bytes long.
 Data: <&#160;mE       E     > A0 6D 45 00 00 00 00 00 90 0A 45 00 00 00 00 00 
{97} normal block at 0x00000000004505B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000000000044DBD0, 16 bytes long.
 Data: <&#176; D             > B0 04 44 00 00 00 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x00000000004404B0, 40 bytes long.
 Data: <&#208;&#219;D     &#176; E     > D0 DB 44 00 00 00 00 00 B0 05 45 00 00 00 00 00 
{74} normal block at 0x000000000044E300, 16 bytes long.
 Data: < &#234; 9&#247;           > 80 EA 08 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000000000044E170, 16 bytes long.
 Data: <@&#233; 9&#247;           > 40 E9 08 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000000000044DB30, 16 bytes long.
 Data: <&#248;W 9&#247;           > F8 57 05 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000000000044DAE0, 16 bytes long.
 Data: <&#216;W 9&#247;           > D8 57 05 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000000000044E670, 16 bytes long.
 Data: <P  9&#247;           > 50 04 05 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000000000044E620, 16 bytes long.
 Data: <0  9&#247;           > 30 04 05 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000000000044DE00, 16 bytes long.
 Data: <&#224;  9&#247;           > E0 02 05 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000000000044E6C0, 16 bytes long.
 Data: <   9&#247;           > 10 04 05 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000000000044E350, 16 bytes long.
 Data: <p  9&#247;           > 70 04 05 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000000000044DF90, 16 bytes long.
 Data: < &#192; 9&#247;           > 18 C0 03 39 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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