Task 38582097

Name HIF2A_A41_A08_r0_3-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND2790_0
Workunit 31546464
Created 12 Dec 2025, 20:57:43 UTC
Sent 12 Dec 2025, 20:57:49 UTC
Report deadline 17 Dec 2025, 20:57:49 UTC
Received 13 Dec 2025, 10:24:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 627682
Run time 2 hours 7 min 18 sec
CPU time 2 hours 0 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 57,422.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 487.70 MB
Peak swap size 5.15 GB
Peak disk usage 2.96 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:17:29 (14288): wrapper (7.9.26016): starting
09:17:29 (14288): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A08_0.pdb
QB_A41_A08_0.xml
QB_A41_A08_equil.pdb
QB_A41_A08.inpcrd
QB_A41_A08_input.yaml
QB_A41_A08_mdlambda.pdb
QB_A41_A08_min.pdb
QB_A41_A08_npt.pdb
QB_A41_A08.pdb
QB_A41_A08.prmtop
QB_A41_A08_sys.xml
QB_A41_A08_therm.pdb
run.bat
run.sh
09:17:30 (14288): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:17:30 (14288): 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\0\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\0\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
11:23:58 (14288): C:/Windows/system32/cmd.exe exited; CPU time 7251.750000
11:23:58 (14288): 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: 128297507 bytes.
Dumping objects ->
{3835313} normal block at 0x0000027FE784A980, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835302} normal block at 0x0000027FE784AF30, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x0000027FE784A520, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835280} normal block at 0x0000027FE78207E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835269} normal block at 0x0000027FE7820620, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835238} normal block at 0x0000027FE9445700, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835227} normal block at 0x0000027FE78493F0, 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) : {3835224} normal block at 0x0000027FE781DC40, 8 bytes long.
 Data: <  ~&#231;    > 00 00 7E E7 7F 02 00 00 
{3834593} normal block at 0x0000027FE7849990, 180 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 0x0000027FE781DD30, 8 bytes long.
 Data: < 9J&#233;    > 80 39 4A E9 7F 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000027FE7811000, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000027FE7811930, 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 0x0000027FE7825CF0, 16 bytes long.
 Data: <xf&#130;&#231;            > 78 66 82 E7 7F 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000027FE7825ED0, 16 bytes long.
 Data: <Pf&#130;&#231;            > 50 66 82 E7 7F 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000027FE7821640, 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 0x0000027FE7825CA0, 16 bytes long.
 Data: <(f&#130;&#231;            > 28 66 82 E7 7F 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000027FE7825520, 16 bytes long.
 Data: < f&#130;&#231;            > 00 66 82 E7 7F 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027FE78253E0, 16 bytes long.
 Data: <&#216;e&#130;&#231;            > D8 65 82 E7 7F 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027FE7825E80, 16 bytes long.
 Data: <&#176;e&#130;&#231;            > B0 65 82 E7 7F 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027FE78208C0, 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 0x0000027FE78259D0, 16 bytes long.
 Data: <X&#242; &#231;            > 58 F2 80 E7 7F 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027FE7821160, 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 0x0000027FE7825F70, 16 bytes long.
 Data: <0&#242; &#231;            > 30 F2 80 E7 7F 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027FE78257A0, 16 bytes long.
 Data: < &#242; &#231;            > 08 F2 80 E7 7F 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027FE7825750, 16 bytes long.
 Data: <&#224;&#241; &#231;            > E0 F1 80 E7 7F 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027FE7825610, 16 bytes long.
 Data: <&#184;&#241; &#231;            > B8 F1 80 E7 7F 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027FE7825E30, 16 bytes long.
 Data: < &#241; &#231;            > 90 F1 80 E7 7F 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027FE78257F0, 16 bytes long.
 Data: <h&#241; &#231;            > 68 F1 80 E7 7F 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027FE7821400, 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 0x0000027FE78254D0, 16 bytes long.
 Data: <@&#241; &#231;            > 40 F1 80 E7 7F 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027FE780F140, 320 bytes long.
 Data: <&#208;T&#130;&#231;      &#130;&#231;    > D0 54 82 E7 7F 02 00 00 00 14 82 E7 7F 02 00 00 
{277} normal block at 0x0000027FE7825D90, 16 bytes long.
 Data: < e&#130;&#231;            > 90 65 82 E7 7F 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027FE7826150, 16 bytes long.
 Data: <he&#130;&#231;            > 68 65 82 E7 7F 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027FE7821460, 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 0x0000027FE7825430, 16 bytes long.
 Data: <@e&#130;&#231;            > 40 65 82 E7 7F 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027FE7820B00, 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 0x0000027FE7825570, 16 bytes long.
 Data: < d&#130;&#231;            > 88 64 82 E7 7F 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027FE7825A70, 16 bytes long.
 Data: <`d&#130;&#231;            > 60 64 82 E7 7F 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000027FE7825B60, 16 bytes long.
 Data: <8d&#130;&#231;            > 38 64 82 E7 7F 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027FE7826240, 16 bytes long.
 Data: < d&#130;&#231;            > 10 64 82 E7 7F 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027FE7825F20, 16 bytes long.
 Data: <&#232;c&#130;&#231;            > E8 63 82 E7 7F 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027FE7825D40, 16 bytes long.
 Data: <&#192;c&#130;&#231;            > C0 63 82 E7 7F 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027FE78261F0, 16 bytes long.
 Data: <  &#130;&#231;            > 10 03 82 E7 7F 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027FE7820310, 40 bytes long.
 Data: <&#240;a&#130;&#231;     WD&#233;    > F0 61 82 E7 7F 02 00 00 00 57 44 E9 7F 02 00 00 
{263} normal block at 0x0000027FE7825C00, 16 bytes long.
 Data: <&#160;c&#130;&#231;            > A0 63 82 E7 7F 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027FE7826060, 16 bytes long.
 Data: <xc&#130;&#231;            > 78 63 82 E7 7F 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027FE7821880, 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 0x0000027FE7825390, 16 bytes long.
 Data: <Pc&#130;&#231;            > 50 63 82 E7 7F 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027FE7826350, 992 bytes long.
 Data: < S&#130;&#231;      &#130;&#231;    > 90 53 82 E7 7F 02 00 00 80 18 82 E7 7F 02 00 00 
{95} normal block at 0x0000027FE78218E0, 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 0x0000027FE781D420, 16 bytes long.
 Data: <p &#130;&#231;            > 70 07 82 E7 7F 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000027FE7820770, 40 bytes long.
 Data: < &#212; &#231;    &#224; &#130;&#231;    > 20 D4 81 E7 7F 02 00 00 E0 18 82 E7 7F 02 00 00 
{72} normal block at 0x0000027FE781DCE0, 16 bytes long.
 Data: < &#234;&#171; &#247;           > 80 EA AB 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000027FE781D880, 16 bytes long.
 Data: <@&#233;&#171; &#247;           > 40 E9 AB 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000027FE781DDD0, 16 bytes long.
 Data: <&#248;W&#168; &#247;           > F8 57 A8 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000027FE781D740, 16 bytes long.
 Data: <&#216;W&#168; &#247;           > D8 57 A8 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000027FE781DB00, 16 bytes long.
 Data: <P &#168; &#247;           > 50 04 A8 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000027FE781D150, 16 bytes long.
 Data: <0 &#168; &#247;           > 30 04 A8 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027FE781DAB0, 16 bytes long.
 Data: <&#224; &#168; &#247;           > E0 02 A8 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027FE781D790, 16 bytes long.
 Data: <  &#168; &#247;           > 10 04 A8 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027FE781D6A0, 16 bytes long.
 Data: <p &#168; &#247;           > 70 04 A8 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027FE781D6F0, 16 bytes long.
 Data: < &#192;&#166; &#247;           > 18 C0 A6 03 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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