Task 38616526

Name HIF2A_2_A28_A06_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a_2-0-6-RND4427_1
Workunit 31566970
Created 17 Apr 2026, 21:11:03 UTC
Sent 17 Apr 2026, 21:11:45 UTC
Report deadline 22 Apr 2026, 21:11:45 UTC
Received 18 Apr 2026, 2:43:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603186
Run time 2 hours 53 min 36 sec
CPU time 2 hours 40 min 37 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 24,125.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 490.02 MB
Peak swap size 9.53 GB
Peak disk usage 2.87 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:50:23 (7684): wrapper (7.9.26016): starting
01:50:23 (7684): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A06_0.pdb
QB_A28_A06_0.xml
QB_A28_A06.inpcrd
QB_A28_A06_input.yaml
QB_A28_A06.pdb
QB_A28_A06.prmtop
QB_A28_A06_sys.xml
run.bat
run.sh
01:50:24 (7684): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:50:24 (7684): 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\5\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\5\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
04:42:59 (7684): C:/Windows/system32/cmd.exe exited; CPU time 9637.906250
04:42:59 (7684): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 124770049 bytes.
Dumping objects ->
{3835246} normal block at 0x00000194ABF85CA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x00000194ABF85D80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835224} normal block at 0x00000194ABF85C30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835213} normal block at 0x00000194ABF85BC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835202} normal block at 0x00000194ABF85B50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835171} normal block at 0x00000194ADC95D80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835158} normal block at 0x00000194ABF7D570, 8 bytes long.
 Data: <  &#242;&#171;&#148;   > 00 00 F2 AB 94 01 00 00 
{3833963} normal block at 0x00000194ABF7D8E0, 8 bytes long.
 Data: < &#214;&#246;&#171;&#148;   > 90 D6 F6 AB 94 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000194ABF70F80, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000194ABF71AE0, 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 0x00000194ABF85080, 16 bytes long.
 Data: <&#200;e&#248;&#171;&#148;           > C8 65 F8 AB 94 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000194ABF84F90, 16 bytes long.
 Data: <&#160;e&#248;&#171;&#148;           > A0 65 F8 AB 94 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000194ABF81030, 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 0x00000194ABF85030, 16 bytes long.
 Data: <xe&#248;&#171;&#148;           > 78 65 F8 AB 94 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000194ABF84770, 16 bytes long.
 Data: <Pe&#248;&#171;&#148;           > 50 65 F8 AB 94 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000194ABF84720, 16 bytes long.
 Data: <(e&#248;&#171;&#148;           > 28 65 F8 AB 94 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000194ABF85170, 16 bytes long.
 Data: < e&#248;&#171;&#148;           > 00 65 F8 AB 94 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000194ABF85ED0, 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 0x00000194ABF84810, 16 bytes long.
 Data: <&#232;(&#247;&#171;&#148;           > E8 28 F7 AB 94 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000194ABF80F70, 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 0x00000194ABF84F40, 16 bytes long.
 Data: <&#192;(&#247;&#171;&#148;           > C0 28 F7 AB 94 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000194ABF851C0, 16 bytes long.
 Data: < (&#247;&#171;&#148;           > 98 28 F7 AB 94 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000194ABF84AE0, 16 bytes long.
 Data: <p(&#247;&#171;&#148;           > 70 28 F7 AB 94 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000194ABF85120, 16 bytes long.
 Data: <H(&#247;&#171;&#148;           > 48 28 F7 AB 94 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000194ABF84EF0, 16 bytes long.
 Data: < (&#247;&#171;&#148;           > 20 28 F7 AB 94 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000194ABF85530, 16 bytes long.
 Data: <&#248;'&#247;&#171;&#148;           > F8 27 F7 AB 94 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000194ABF80AF0, 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 0x00000194ABF84A40, 16 bytes long.
 Data: <&#208;'&#247;&#171;&#148;           > D0 27 F7 AB 94 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000194ABF727D0, 320 bytes long.
 Data: <@J&#248;&#171;&#148;   &#240; &#248;&#171;&#148;   > 40 4A F8 AB 94 01 00 00 F0 0A F8 AB 94 01 00 00 
{277} normal block at 0x00000194ABF849A0, 16 bytes long.
 Data: <&#224;d&#248;&#171;&#148;           > E0 64 F8 AB 94 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000194ABF84E50, 16 bytes long.
 Data: <&#184;d&#248;&#171;&#148;           > B8 64 F8 AB 94 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000194ABF815D0, 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 0x00000194ABF848B0, 16 bytes long.
 Data: < d&#248;&#171;&#148;           > 90 64 F8 AB 94 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000194ABF81570, 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 0x00000194ABF85350, 16 bytes long.
 Data: <&#216;c&#248;&#171;&#148;           > D8 63 F8 AB 94 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000194ABF846D0, 16 bytes long.
 Data: <&#176;c&#248;&#171;&#148;           > B0 63 F8 AB 94 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000194ABF84A90, 16 bytes long.
 Data: < c&#248;&#171;&#148;           > 88 63 F8 AB 94 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000194ABF85440, 16 bytes long.
 Data: <`c&#248;&#171;&#148;           > 60 63 F8 AB 94 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000194ABF84D10, 16 bytes long.
 Data: <8c&#248;&#171;&#148;           > 38 63 F8 AB 94 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000194ABF85300, 16 bytes long.
 Data: < c&#248;&#171;&#148;           > 10 63 F8 AB 94 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000194ABF85580, 16 bytes long.
 Data: <pa&#248;&#171;&#148;           > 70 61 F8 AB 94 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000194ABF86170, 40 bytes long.
 Data: < U&#248;&#171;&#148;    ]&#201;&#173;&#148;   > 80 55 F8 AB 94 01 00 00 80 5D C9 AD 94 01 00 00 
{263} normal block at 0x00000194ABF84950, 16 bytes long.
 Data: <&#240;b&#248;&#171;&#148;           > F0 62 F8 AB 94 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000194ABF852B0, 16 bytes long.
 Data: <&#200;b&#248;&#171;&#148;           > C8 62 F8 AB 94 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000194ABF80CD0, 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 0x00000194ABF84C70, 16 bytes long.
 Data: <&#160;b&#248;&#171;&#148;           > A0 62 F8 AB 94 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000194ABF862A0, 992 bytes long.
 Data: <pL&#248;&#171;&#148;   &#208; &#248;&#171;&#148;   > 70 4C F8 AB 94 01 00 00 D0 0C F8 AB 94 01 00 00 
{95} normal block at 0x00000194ABF808B0, 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 0x00000194ABF7D660, 16 bytes long.
 Data: <&#208;&#237;&#246;&#171;&#148;           > D0 ED F6 AB 94 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000194ABF6EDD0, 40 bytes long.
 Data: <`&#214;&#247;&#171;&#148;   &#176; &#248;&#171;&#148;   > 60 D6 F7 AB 94 01 00 00 B0 08 F8 AB 94 01 00 00 
{72} normal block at 0x00000194ABF7DC00, 16 bytes long.
 Data: < &#234; &#160;&#247;           > 80 EA 1D A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000194ABF7D840, 16 bytes long.
 Data: <@&#233; &#160;&#247;           > 40 E9 1D A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000194ABF7DCA0, 16 bytes long.
 Data: <&#248;W &#160;&#247;           > F8 57 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000194ABF7DE80, 16 bytes long.
 Data: <&#216;W &#160;&#247;           > D8 57 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000194ABF7DCF0, 16 bytes long.
 Data: <P  &#160;&#247;           > 50 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000194ABF7D7A0, 16 bytes long.
 Data: <0  &#160;&#247;           > 30 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000194ABF7D4D0, 16 bytes long.
 Data: <&#224;  &#160;&#247;           > E0 02 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000194ABF7D750, 16 bytes long.
 Data: <   &#160;&#247;           > 10 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000194ABF7D200, 16 bytes long.
 Data: <p  &#160;&#247;           > 70 04 1A A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000194ABF7D930, 16 bytes long.
 Data: < &#192; &#160;&#247;           > 18 C0 18 A0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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