Task 38582230

Name HIF2A_A07_A04_r0_2-QUICO_ATM_GAFF2_LOMAP_HIF2A-1-5-RND8573_0
Workunit 31546573
Created 12 Dec 2025, 23:51:41 UTC
Sent 12 Dec 2025, 23:51:47 UTC
Report deadline 17 Dec 2025, 23:51:47 UTC
Received 13 Dec 2025, 9:26:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632099
Run time 2 hours 8 min 27 sec
CPU time 2 hours 8 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,034.53 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 483.43 MB
Peak swap size 12.57 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
08:28:10 (13792): wrapper (7.9.26016): starting
08:28:10 (13792): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A04_0.pdb
QB_A07_A04_0.xml
QB_A07_A04_equil.pdb
QB_A07_A04.inpcrd
QB_A07_A04_input.yaml
QB_A07_A04_mdlambda.pdb
QB_A07_A04_min.pdb
QB_A07_A04_npt.pdb
QB_A07_A04.pdb
QB_A07_A04.prmtop
QB_A07_A04_sys.xml
QB_A07_A04_therm.pdb
run.bat
run.sh
08:28:11 (13792): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:28:11 (13792): 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
10:30:03 (13792): C:/Windows/system32/cmd.exe exited; CPU time 7707.500000
10:30:03 (13792): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 93406595 bytes.
Dumping objects ->
{3835329} normal block at 0x0000027769B71560, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835318} normal block at 0x0000027769B70ED0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835307} normal block at 0x0000027769B713A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835296} normal block at 0x0000027769B716B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835285} normal block at 0x0000027769B70990, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835254} normal block at 0x0000027769C1BA30, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835243} normal block at 0x0000027769B809E0, 160 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) : {3835240} normal block at 0x0000027767F86820, 8 bytes long.
 Data: <  &#245;gw   > 00 00 F5 67 77 02 00 00 
{3834598} normal block at 0x0000027769B80C80, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833971} normal block at 0x0000027767F867D0, 8 bytes long.
 Data: <&#240;\&#255;gw   > F0 5C FF 67 77 02 00 00 
..\zip\boinc_zip.cpp(122) : {317} normal block at 0x0000027767F91790, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x0000027767F7B250, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{301} normal block at 0x0000027767F92DC0, 16 bytes long.
 Data: <&#248;;&#249;gw           > F8 3B F9 67 77 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000027767F92E10, 16 bytes long.
 Data: <&#208;;&#249;gw           > D0 3B F9 67 77 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000027767F8D990, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{298} normal block at 0x0000027767F93630, 16 bytes long.
 Data: <&#168;;&#249;gw           > A8 3B F9 67 77 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000027767F935E0, 16 bytes long.
 Data: < ;&#249;gw           > 80 3B F9 67 77 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000027767F93770, 16 bytes long.
 Data: <X;&#249;gw           > 58 3B F9 67 77 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000027767F92CD0, 16 bytes long.
 Data: <0;&#249;gw           > 30 3B F9 67 77 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000027767F8B5A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{293} normal block at 0x0000027767F93590, 16 bytes long.
 Data: <(&#190;&#247;gw           > 28 BE F7 67 77 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027767F8D2D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{291} normal block at 0x0000027767F93540, 16 bytes long.
 Data: < &#190;&#247;gw           > 00 BE F7 67 77 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027767F933B0, 16 bytes long.
 Data: <&#216;&#189;&#247;gw           > D8 BD F7 67 77 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027767F932C0, 16 bytes long.
 Data: <&#176;&#189;&#247;gw           > B0 BD F7 67 77 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027767F929B0, 16 bytes long.
 Data: < &#189;&#247;gw           > 88 BD F7 67 77 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027767F934F0, 16 bytes long.
 Data: <`&#189;&#247;gw           > 60 BD F7 67 77 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000027767F93220, 16 bytes long.
 Data: <8&#189;&#247;gw           > 38 BD F7 67 77 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027767F8D210, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{283} normal block at 0x0000027767F93360, 16 bytes long.
 Data: < &#189;&#247;gw           > 10 BD F7 67 77 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027767F7BD10, 320 bytes long.
 Data: <`3&#249;gw    &#210;&#248;gw   > 60 33 F9 67 77 02 00 00 10 D2 F8 67 77 02 00 00 
{281} normal block at 0x0000027767F93130, 16 bytes long.
 Data: < ;&#249;gw           > 10 3B F9 67 77 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027767F93040, 16 bytes long.
 Data: <&#232;:&#249;gw           > E8 3A F9 67 77 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027767F8D090, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{278} normal block at 0x0000027767F93400, 16 bytes long.
 Data: <&#192;:&#249;gw           > C0 3A F9 67 77 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027767F8D8D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{276} normal block at 0x0000027767F92D70, 16 bytes long.
 Data: < :&#249;gw           > 08 3A F9 67 77 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027767F93310, 16 bytes long.
 Data: <&#224;9&#249;gw           > E0 39 F9 67 77 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027767F92960, 16 bytes long.
 Data: <&#184;9&#249;gw           > B8 39 F9 67 77 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027767F93180, 16 bytes long.
 Data: < 9&#249;gw           > 90 39 F9 67 77 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027767F92C80, 16 bytes long.
 Data: <h9&#249;gw           > 68 39 F9 67 77 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027767F92FF0, 16 bytes long.
 Data: <@9&#249;gw           > 40 39 F9 67 77 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027767F930E0, 16 bytes long.
 Data: <&#160;&#188;&#248;gw           > A0 BC F8 67 77 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027767F8BCA0, 40 bytes long.
 Data: <&#224;0&#249;gw   0&#186;&#193;iw   > E0 30 F9 67 77 02 00 00 30 BA C1 69 77 02 00 00 
{267} normal block at 0x0000027767F92FA0, 16 bytes long.
 Data: < 9&#249;gw           > 20 39 F9 67 77 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027767F934A0, 16 bytes long.
 Data: <&#248;8&#249;gw           > F8 38 F9 67 77 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027767F8CFD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{264} normal block at 0x0000027767F92C30, 16 bytes long.
 Data: <&#208;8&#249;gw           > D0 38 F9 67 77 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027767F938D0, 992 bytes long.
 Data: <0,&#249;gw   &#208;&#207;&#248;gw   > 30 2C F9 67 77 02 00 00 D0 CF F8 67 77 02 00 00 
{99} normal block at 0x0000027767F8D270, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{98} normal block at 0x0000027767F86F50, 16 bytes long.
 Data: <&#176;&#184;&#248;gw           > B0 B8 F8 67 77 02 00 00 00 00 00 00 00 00 00 00 
{97} normal block at 0x0000027767F8B8B0, 40 bytes long.
 Data: <Po&#248;gw   p&#210;&#248;gw   > 50 6F F8 67 77 02 00 00 70 D2 F8 67 77 02 00 00 
{76} normal block at 0x0000027767F87180, 16 bytes long.
 Data: < &#234;&#145;c&#247;           > 80 EA 91 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000027767F863C0, 16 bytes long.
 Data: <@&#233;&#145;c&#247;           > 40 E9 91 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000027767F86410, 16 bytes long.
 Data: <&#248;W&#142;c&#247;           > F8 57 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000027767F86BE0, 16 bytes long.
 Data: <&#216;W&#142;c&#247;           > D8 57 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000027767F86C80, 16 bytes long.
 Data: <P &#142;c&#247;           > 50 04 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000027767F86370, 16 bytes long.
 Data: <0 &#142;c&#247;           > 30 04 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000027767F865A0, 16 bytes long.
 Data: <&#224; &#142;c&#247;           > E0 02 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000027767F86AF0, 16 bytes long.
 Data: <  &#142;c&#247;           > 10 04 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000027767F86550, 16 bytes long.
 Data: <p &#142;c&#247;           > 70 04 8E 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000027767F869B0, 16 bytes long.
 Data: < &#192;&#140;c&#247;           > 18 C0 8C 63 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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