Task 38620045

Name hif2a_2_A41_A31_r0_5-QUICO_ATM_OpenFF_NAGL_hif2a_2-5-6-RND1336_0
Workunit 31571321
Created 19 Apr 2026, 4:33:01 UTC
Sent 19 Apr 2026, 4:33:06 UTC
Report deadline 24 Apr 2026, 4:33:06 UTC
Received 19 Apr 2026, 8:34:53 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649098
Run time 2 hours 4 min 6 sec
CPU time 1 hours 44 min 22 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 91,069.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 498.31 MB
Peak swap size 18.81 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
08:31:15 (30208): wrapper (7.9.26016): starting
08:31:15 (30208): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A31_0.pdb
QB_A41_A31_0.xml
QB_A41_A31.inpcrd
QB_A41_A31_input.yaml
QB_A41_A31.pdb
QB_A41_A31.prmtop
QB_A41_A31_sys.xml
run.bat
run.sh
08:31:16 (30208): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:31:16 (30208): 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
10:34:38 (30208): C:/Windows/system32/cmd.exe exited; CPU time 6262.343750
10:34:38 (30208): 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: 116838167 bytes.
Dumping objects ->
{3835250} normal block at 0x000001F1AA91C680, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x000001F1AA91CDF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x000001F1AA91CFB0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x000001F1AA91CD10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000001F1A89C0460, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x000001F1AA965620, 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) : {3835162} normal block at 0x000001F1A89BD1F0, 8 bytes long.
 Data: <  &#241;&#168;&#241;   > 00 00 F1 A8 F1 01 00 00 
{3833959} normal block at 0x000001F1A89BD240, 8 bytes long.
 Data: <&#176;%&#159;&#170;&#241;   > B0 25 9F AA F1 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001F1A89B0D50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F1A89B2430, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000001F1A89C6490, 16 bytes long.
 Data: <&#184;i&#156;&#168;&#241;           > B8 69 9C A8 F1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F1A89C6350, 16 bytes long.
 Data: < i&#156;&#168;&#241;           > 90 69 9C A8 F1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F1A89C10F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000001F1A89C5E00, 16 bytes long.
 Data: <hi&#156;&#168;&#241;           > 68 69 9C A8 F1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F1A89C59F0, 16 bytes long.
 Data: <@i&#156;&#168;&#241;           > 40 69 9C A8 F1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F1A89C6210, 16 bytes long.
 Data: < i&#156;&#168;&#241;           > 18 69 9C A8 F1 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F1A89C61C0, 16 bytes long.
 Data: <&#240;h&#156;&#168;&#241;           > F0 68 9C A8 F1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F1A89C08C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000001F1A89C6300, 16 bytes long.
 Data: <  &#155;&#168;&#241;           > 18 07 9B A8 F1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F1A89C1270, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000001F1A89C6120, 16 bytes long.
 Data: <&#240; &#155;&#168;&#241;           > F0 06 9B A8 F1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F1A89C5860, 16 bytes long.
 Data: <&#200; &#155;&#168;&#241;           > C8 06 9B A8 F1 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F1A89C5B80, 16 bytes long.
 Data: <&#160; &#155;&#168;&#241;           > A0 06 9B A8 F1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F1A89C60D0, 16 bytes long.
 Data: <x &#155;&#168;&#241;           > 78 06 9B A8 F1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F1A89C6030, 16 bytes long.
 Data: <P &#155;&#168;&#241;           > 50 06 9B A8 F1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F1A89C5C70, 16 bytes long.
 Data: <( &#155;&#168;&#241;           > 28 06 9B A8 F1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F1A89C0D90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000001F1A89C5B30, 16 bytes long.
 Data: <  &#155;&#168;&#241;           > 00 06 9B A8 F1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F1A89B0600, 320 bytes long.
 Data: <0[&#156;&#168;&#241;     &#156;&#168;&#241;   > 30 5B 9C A8 F1 01 00 00 90 0D 9C A8 F1 01 00 00 
{275} normal block at 0x000001F1A89C5FE0, 16 bytes long.
 Data: <&#208;h&#156;&#168;&#241;           > D0 68 9C A8 F1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F1A89C59A0, 16 bytes long.
 Data: <&#168;h&#156;&#168;&#241;           > A8 68 9C A8 F1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F1A89C0C70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000001F1A89C6260, 16 bytes long.
 Data: < h&#156;&#168;&#241;           > 80 68 9C A8 F1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F1A89C1990, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000001F1A89C5720, 16 bytes long.
 Data: <&#200;g&#156;&#168;&#241;           > C8 67 9C A8 F1 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F1A89C64E0, 16 bytes long.
 Data: <&#160;g&#156;&#168;&#241;           > A0 67 9C A8 F1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F1A89C6440, 16 bytes long.
 Data: <xg&#156;&#168;&#241;           > 78 67 9C A8 F1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F1A89C5A90, 16 bytes long.
 Data: <Pg&#156;&#168;&#241;           > 50 67 9C A8 F1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001F1A89C5F90, 16 bytes long.
 Data: <(g&#156;&#168;&#241;           > 28 67 9C A8 F1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F1A89C5F40, 16 bytes long.
 Data: < g&#156;&#168;&#241;           > 00 67 9C A8 F1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F1A89C5EF0, 16 bytes long.
 Data: <P &#156;&#168;&#241;           > 50 08 9C A8 F1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F1A89C0850, 40 bytes long.
 Data: <&#240;^&#156;&#168;&#241;    V&#150;&#170;&#241;   > F0 5E 9C A8 F1 01 00 00 20 56 96 AA F1 01 00 00 
{261} normal block at 0x000001F1A89C5DB0, 16 bytes long.
 Data: <&#224;f&#156;&#168;&#241;           > E0 66 9C A8 F1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F1A89C5950, 16 bytes long.
 Data: <&#184;f&#156;&#168;&#241;           > B8 66 9C A8 F1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F1A89C0CD0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000001F1A89C6580, 16 bytes long.
 Data: < f&#156;&#168;&#241;           > 90 66 9C A8 F1 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F1A89C6690, 992 bytes long.
 Data: < e&#156;&#168;&#241;   &#208; &#156;&#168;&#241;   > 80 65 9C A8 F1 01 00 00 D0 0C 9C A8 F1 01 00 00 
{93} normal block at 0x000001F1A89C0E50, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000001F1A89BDAB0, 16 bytes long.
 Data: <&#224; &#156;&#168;&#241;           > E0 07 9C A8 F1 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000001F1A89C07E0, 40 bytes long.
 Data: <&#176;&#218;&#155;&#168;&#241;   P &#156;&#168;&#241;   > B0 DA 9B A8 F1 01 00 00 50 0E 9C A8 F1 01 00 00 
{70} normal block at 0x000001F1A89BDE20, 16 bytes long.
 Data: < &#234;&#205; &#247;           > 80 EA CD 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F1A89BDC40, 16 bytes long.
 Data: <@&#233;&#205; &#247;           > 40 E9 CD 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F1A89BD830, 16 bytes long.
 Data: <&#248;W&#202; &#247;           > F8 57 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F1A89BDA60, 16 bytes long.
 Data: <&#216;W&#202; &#247;           > D8 57 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F1A89BD7E0, 16 bytes long.
 Data: <P &#202; &#247;           > 50 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F1A89BDCE0, 16 bytes long.
 Data: <0 &#202; &#247;           > 30 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F1A89BDD80, 16 bytes long.
 Data: <&#224; &#202; &#247;           > E0 02 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F1A89BDBF0, 16 bytes long.
 Data: <  &#202; &#247;           > 10 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F1A89BD100, 16 bytes long.
 Data: <p &#202; &#247;           > 70 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F1A89BD150, 16 bytes long.
 Data: < &#192;&#200; &#247;           > 18 C0 C8 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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