Task 38622999

Name HIF2A_2_A37_A07_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a_2-3-6-RND6686_1
Workunit 31573676
Created 21 Apr 2026, 3:36:45 UTC
Sent 21 Apr 2026, 3:36:54 UTC
Report deadline 26 Apr 2026, 3:36:54 UTC
Received 21 Apr 2026, 7:57:52 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648432
Run time 2 hours 22 min 48 sec
CPU time 2 hours 20 min 56 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 16,936.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 465.80 MB
Peak swap size 6.50 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:35:09 (19400): wrapper (7.9.26016): starting
00:35:09 (19400): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A37_A07_0.pdb
QB_A37_A07_0.xml
QB_A37_A07.inpcrd
QB_A37_A07_input.yaml
QB_A37_A07.pdb
QB_A37_A07.prmtop
QB_A37_A07_sys.xml
run.bat
run.sh
00:35:10 (19400): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:35:10 (19400): 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
02:57:18 (19400): C:/Windows/system32/cmd.exe exited; CPU time 8456.218750
02:57:18 (19400): 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: 163553693 bytes.
Dumping objects ->
{3835570} normal block at 0x000001EBC1851410, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835559} normal block at 0x000001EBC1850D10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835548} normal block at 0x000001EBC1850990, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835537} normal block at 0x000001EBC1850A70, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835526} normal block at 0x000001EBC1850CA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835495} normal block at 0x000001EBC194AA90, 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) : {3835482} normal block at 0x000001EBBFD2C0C0, 8 bytes long.
 Data: <   &#192;&#235;   > 00 00 08 C0 EB 01 00 00 
{3833973} normal block at 0x000001EBBFD2B670, 8 bytes long.
 Data: < Y &#193;&#235;   > 20 59 9D C1 EB 01 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x000001EBBFD21610, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{303} normal block at 0x000001EBBFD22CC0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x000001EBBFD37800, 16 bytes long.
 Data: < +&#211;&#191;&#235;           > 08 2B D3 BF EB 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001EBBFD37D00, 16 bytes long.
 Data: <&#224;*&#211;&#191;&#235;           > E0 2A D3 BF EB 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001EBBFD31650, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x000001EBBFD37B70, 16 bytes long.
 Data: <&#184;*&#211;&#191;&#235;           > B8 2A D3 BF EB 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001EBBFD37BC0, 16 bytes long.
 Data: < *&#211;&#191;&#235;           > 90 2A D3 BF EB 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001EBBFD37350, 16 bytes long.
 Data: <h*&#211;&#191;&#235;           > 68 2A D3 BF EB 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001EBBFD36E50, 16 bytes long.
 Data: <@*&#211;&#191;&#235;           > 40 2A D3 BF EB 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001EBBFD333F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x000001EBBFD37300, 16 bytes long.
 Data: <&#184;5&#210;&#191;&#235;           > B8 35 D2 BF EB 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001EBBFD31770, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x000001EBBFD37D50, 16 bytes long.
 Data: < 5&#210;&#191;&#235;           > 90 35 D2 BF EB 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001EBBFD372B0, 16 bytes long.
 Data: <h5&#210;&#191;&#235;           > 68 35 D2 BF EB 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001EBBFD37990, 16 bytes long.
 Data: <@5&#210;&#191;&#235;           > 40 35 D2 BF EB 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001EBBFD37120, 16 bytes long.
 Data: < 5&#210;&#191;&#235;           > 18 35 D2 BF EB 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001EBBFD36E00, 16 bytes long.
 Data: <&#240;4&#210;&#191;&#235;           > F0 34 D2 BF EB 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001EBBFD37030, 16 bytes long.
 Data: <&#200;4&#210;&#191;&#235;           > C8 34 D2 BF EB 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001EBBFD31890, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x000001EBBFD37260, 16 bytes long.
 Data: <&#160;4&#210;&#191;&#235;           > A0 34 D2 BF EB 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001EBBFD234A0, 320 bytes long.
 Data: <`r&#211;&#191;&#235;     &#211;&#191;&#235;   > 60 72 D3 BF EB 01 00 00 90 18 D3 BF EB 01 00 00 
{282} normal block at 0x000001EBBFD37210, 16 bytes long.
 Data: < *&#211;&#191;&#235;           > 20 2A D3 BF EB 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001EBBFD377B0, 16 bytes long.
 Data: <&#248;)&#211;&#191;&#235;           > F8 29 D3 BF EB 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001EBBFD31950, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x000001EBBFD37760, 16 bytes long.
 Data: <&#208;)&#211;&#191;&#235;           > D0 29 D3 BF EB 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001EBBFD311D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x000001EBBFD37C60, 16 bytes long.
 Data: < )&#211;&#191;&#235;           > 18 29 D3 BF EB 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001EBBFD373A0, 16 bytes long.
 Data: <&#240;(&#211;&#191;&#235;           > F0 28 D3 BF EB 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001EBBFD378A0, 16 bytes long.
 Data: <&#200;(&#211;&#191;&#235;           > C8 28 D3 BF EB 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001EBBFD37710, 16 bytes long.
 Data: <&#160;(&#211;&#191;&#235;           > A0 28 D3 BF EB 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001EBBFD376C0, 16 bytes long.
 Data: <x(&#211;&#191;&#235;           > 78 28 D3 BF EB 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001EBBFD371C0, 16 bytes long.
 Data: <P(&#211;&#191;&#235;           > 50 28 D3 BF EB 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001EBBFD37170, 16 bytes long.
 Data: < 6&#211;&#191;&#235;           > 20 36 D3 BF EB 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001EBBFD33620, 40 bytes long.
 Data: <pq&#211;&#191;&#235;    &#170;&#148;&#193;&#235;   > 70 71 D3 BF EB 01 00 00 90 AA 94 C1 EB 01 00 00 
{268} normal block at 0x000001EBBFD370D0, 16 bytes long.
 Data: <0(&#211;&#191;&#235;           > 30 28 D3 BF EB 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001EBBFD36F40, 16 bytes long.
 Data: < (&#211;&#191;&#235;           > 08 28 D3 BF EB 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001EBBFD31710, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x000001EBBFD375D0, 16 bytes long.
 Data: <&#224;'&#211;&#191;&#235;           > E0 27 D3 BF EB 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001EBBFD327E0, 992 bytes long.
 Data: <&#208;u&#211;&#191;&#235;     &#211;&#191;&#235;   > D0 75 D3 BF EB 01 00 00 10 17 D3 BF EB 01 00 00 
{100} normal block at 0x000001EBBFD30F90, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x000001EBBFD2BF80, 16 bytes long.
 Data: <&#176;5&#211;&#191;&#235;           > B0 35 D3 BF EB 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x000001EBBFD335B0, 40 bytes long.
 Data: < &#191;&#210;&#191;&#235;     &#211;&#191;&#235;   > 80 BF D2 BF EB 01 00 00 90 0F D3 BF EB 01 00 00 
{77} normal block at 0x000001EBBFD2C020, 16 bytes long.
 Data: < &#234;  &#247;           > 80 EA 1A 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001EBBFD2BD50, 16 bytes long.
 Data: <@&#233;  &#247;           > 40 E9 1A 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001EBBFD2C340, 16 bytes long.
 Data: <&#248;W  &#247;           > F8 57 17 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001EBBFD2C390, 16 bytes long.
 Data: <&#216;W  &#247;           > D8 57 17 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001EBBFD2C250, 16 bytes long.
 Data: <P   &#247;           > 50 04 17 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001EBBFD2BE90, 16 bytes long.
 Data: <0   &#247;           > 30 04 17 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001EBBFD2C1B0, 16 bytes long.
 Data: <&#224;   &#247;           > E0 02 17 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001EBBFD2C2F0, 16 bytes long.
 Data: <    &#247;           > 10 04 17 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001EBBFD2C070, 16 bytes long.
 Data: <p   &#247;           > 70 04 17 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001EBBFD2C160, 16 bytes long.
 Data: < &#192;  &#247;           > 18 C0 15 0D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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