Task 38616276

Name HIF2A_2_A39_A27_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a_2-1-6-RND3541_0
Workunit 31568222
Created 17 Apr 2026, 19:27:23 UTC
Sent 17 Apr 2026, 19:27:32 UTC
Report deadline 22 Apr 2026, 19:27:32 UTC
Received 17 Apr 2026, 23:49:41 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 603186
Run time 2 hours 37 min 54 sec
CPU time 2 hours 32 min 51 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 486.24 MB
Peak swap size 9.53 GB
Peak disk usage 2.89 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
23:12:11 (3604): wrapper (7.9.26016): starting
23:12:11 (3604): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A27_0.pdb
QB_A39_A27_0.xml
QB_A39_A27.inpcrd
QB_A39_A27_input.yaml
QB_A39_A27.pdb
QB_A39_A27.prmtop
QB_A39_A27_sys.xml
run.bat
run.sh
23:12:12 (3604): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:12:12 (3604): 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
01:49:17 (3604): C:/Windows/system32/cmd.exe exited; CPU time 9171.000000
01:49:17 (3604): 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: 122905719 bytes.
Dumping objects ->
{3835246} normal block at 0x00000265F6AC5A10, 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 0x00000265F6AC6110, 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 0x00000265F6AC60A0, 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 0x00000265F6AC6030, 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 0x00000265F6AC5D20, 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 0x00000265F8809600, 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 0x00000265F6ABD680, 8 bytes long.
 Data: <  &#169;&#246;e   > 00 00 A9 F6 65 02 00 00 
{3833963} normal block at 0x00000265F6ABDDB0, 8 bytes long.
 Data: <`E&#134;&#248;e   > 60 45 86 F8 65 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000265F6AB1530, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000265F6AB1C90, 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 0x00000265F6AC4DD0, 16 bytes long.
 Data: <&#248;d&#172;&#246;e           > F8 64 AC F6 65 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000265F6AC52D0, 16 bytes long.
 Data: <&#208;d&#172;&#246;e           > D0 64 AC F6 65 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000265F6AC0C00, 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 0x00000265F6AC4A60, 16 bytes long.
 Data: <&#168;d&#172;&#246;e           > A8 64 AC F6 65 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000265F6AC5500, 16 bytes long.
 Data: < d&#172;&#246;e           > 80 64 AC F6 65 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000265F6AC4D30, 16 bytes long.
 Data: <Xd&#172;&#246;e           > 58 64 AC F6 65 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000265F6AC4C40, 16 bytes long.
 Data: <0d&#172;&#246;e           > 30 64 AC F6 65 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000265F6AC5D90, 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 0x00000265F6AC5550, 16 bytes long.
 Data: <X&#241;&#170;&#246;e           > 58 F1 AA F6 65 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000265F6AC1320, 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 0x00000265F6AC4D80, 16 bytes long.
 Data: <0&#241;&#170;&#246;e           > 30 F1 AA F6 65 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000265F6AC4A10, 16 bytes long.
 Data: < &#241;&#170;&#246;e           > 08 F1 AA F6 65 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000265F6AC5460, 16 bytes long.
 Data: <&#224;&#240;&#170;&#246;e           > E0 F0 AA F6 65 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000265F6AC5140, 16 bytes long.
 Data: <&#184;&#240;&#170;&#246;e           > B8 F0 AA F6 65 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000265F6AC5050, 16 bytes long.
 Data: < &#240;&#170;&#246;e           > 90 F0 AA F6 65 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000265F6AC54B0, 16 bytes long.
 Data: <h&#240;&#170;&#246;e           > 68 F0 AA F6 65 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000265F6AC10E0, 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 0x00000265F6AC4880, 16 bytes long.
 Data: <@&#240;&#170;&#246;e           > 40 F0 AA F6 65 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000265F6AAF040, 320 bytes long.
 Data: < H&#172;&#246;e   &#224; &#172;&#246;e   > 80 48 AC F6 65 02 00 00 E0 10 AC F6 65 02 00 00 
{277} normal block at 0x00000265F6AC5000, 16 bytes long.
 Data: < d&#172;&#246;e           > 10 64 AC F6 65 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000265F6AC4970, 16 bytes long.
 Data: <&#232;c&#172;&#246;e           > E8 63 AC F6 65 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000265F6AC1560, 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 0x00000265F6AC4790, 16 bytes long.
 Data: <&#192;c&#172;&#246;e           > C0 63 AC F6 65 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000265F6AC1080, 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 0x00000265F6AC4600, 16 bytes long.
 Data: < c&#172;&#246;e           > 08 63 AC F6 65 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000265F6AC46F0, 16 bytes long.
 Data: <&#224;b&#172;&#246;e           > E0 62 AC F6 65 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000265F6AC51E0, 16 bytes long.
 Data: <&#184;b&#172;&#246;e           > B8 62 AC F6 65 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000265F6AC5410, 16 bytes long.
 Data: < b&#172;&#246;e           > 90 62 AC F6 65 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000265F6AC4830, 16 bytes long.
 Data: <hb&#172;&#246;e           > 68 62 AC F6 65 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000265F6AC48D0, 16 bytes long.
 Data: <@b&#172;&#246;e           > 40 62 AC F6 65 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000265F6AC4BA0, 16 bytes long.
 Data: < ^&#172;&#246;e           > 00 5E AC F6 65 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000265F6AC5E00, 40 bytes long.
 Data: <&#160;K&#172;&#246;e    &#150; &#248;e   > A0 4B AC F6 65 02 00 00 00 96 80 F8 65 02 00 00 
{263} normal block at 0x00000265F6AC4920, 16 bytes long.
 Data: < b&#172;&#246;e           > 20 62 AC F6 65 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000265F6AC4F10, 16 bytes long.
 Data: <&#248;a&#172;&#246;e           > F8 61 AC F6 65 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000265F6AC0840, 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 0x00000265F6AC4AB0, 16 bytes long.
 Data: <&#208;a&#172;&#246;e           > D0 61 AC F6 65 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000265F6AC61D0, 992 bytes long.
 Data: <&#176;J&#172;&#246;e   @ &#172;&#246;e   > B0 4A AC F6 65 02 00 00 40 08 AC F6 65 02 00 00 
{95} normal block at 0x00000265F6AC09C0, 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 0x00000265F6ABD630, 16 bytes long.
 Data: <&#240;&#209;&#170;&#246;e           > F0 D1 AA F6 65 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000265F6AAD1F0, 40 bytes long.
 Data: <0&#214;&#171;&#246;e   &#192;	&#172;&#246;e   > 30 D6 AB F6 65 02 00 00 C0 09 AC F6 65 02 00 00 
{72} normal block at 0x00000265F6ABD950, 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 0x00000265F6ABD360, 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 0x00000265F6ABD310, 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 0x00000265F6ABD900, 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 0x00000265F6ABD810, 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 0x00000265F6ABD220, 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 0x00000265F6ABD540, 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 0x00000265F6ABD7C0, 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 0x00000265F6ABD590, 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 0x00000265F6ABD1D0, 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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