Task 38607040

Name hif2a_A20_A19_r0_2-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND2698_2
Workunit 31560392
Created 14 Apr 2026, 8:33:47 UTC
Sent 14 Apr 2026, 8:33:56 UTC
Report deadline 19 Apr 2026, 8:33:56 UTC
Received 14 Apr 2026, 10:20:37 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650482
Run time 1 hours 46 min 41 sec
CPU time 1 hours 46 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 62,982.38 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 506.97 MB
Peak swap size 12.97 GB
Peak disk usage 2.86 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
10:34:36 (12992): wrapper (7.9.26016): starting
10:34:36 (12992): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A19_0.pdb
QB_A20_A19_0.xml
QB_A20_A19.inpcrd
QB_A20_A19_input.yaml
QB_A20_A19.pdb
QB_A20_A19.prmtop
QB_A20_A19_sys.xml
run.bat
run.sh
10:34:37 (12992): Library/usr/bin/tar.exe exited; CPU time 0.015625
10:34:37 (12992): 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\20\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\20\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
12:20:20 (12992): C:/Windows/system32/cmd.exe exited; CPU time 6407.265625
12:20:20 (12992): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 93476425 bytes.
Dumping objects ->
{3835629} normal block at 0x000002132A936750, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835618} normal block at 0x000002132A9366E0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835607} normal block at 0x000002132A936360, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835596} normal block at 0x000002132A936670, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835585} normal block at 0x000002132A936600, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835554} normal block at 0x000002132C4FACB0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835543} normal block at 0x000002132C50E550, 102 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) : {3835540} normal block at 0x000002132A92DC20, 8 bytes long.
 Data: <  &#198;*    > 00 00 C6 2A 13 02 00 00 
{3834716} normal block at 0x000002132C50E6B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x000002132A92DD10, 8 bytes long.
 Data: <&#160;B&#147;*    > A0 42 93 2A 13 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002132A920980, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002132A922670, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000002132A935300, 16 bytes long.
 Data: <&#232;_&#147;*            > E8 5F 93 2A 13 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002132A934C20, 16 bytes long.
 Data: <&#192;_&#147;*            > C0 5F 93 2A 13 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002132A931280, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000002132A934A90, 16 bytes long.
 Data: < _&#147;*            > 98 5F 93 2A 13 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002132A9352B0, 16 bytes long.
 Data: <p_&#147;*            > 70 5F 93 2A 13 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002132A935170, 16 bytes long.
 Data: <H_&#147;*            > 48 5F 93 2A 13 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002132A9354E0, 16 bytes long.
 Data: < _&#147;*            > 20 5F 93 2A 13 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002132A936520, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000002132A935710, 16 bytes long.
 Data: < &#251;&#145;*            > 88 FB 91 2A 13 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002132A931460, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000002132A935620, 16 bytes long.
 Data: <`&#251;&#145;*            > 60 FB 91 2A 13 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002132A934A40, 16 bytes long.
 Data: <8&#251;&#145;*            > 38 FB 91 2A 13 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002132A935120, 16 bytes long.
 Data: < &#251;&#145;*            > 10 FB 91 2A 13 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002132A935490, 16 bytes long.
 Data: <&#232;&#250;&#145;*            > E8 FA 91 2A 13 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002132A934E00, 16 bytes long.
 Data: <&#192;&#250;&#145;*            > C0 FA 91 2A 13 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002132A934D10, 16 bytes long.
 Data: < &#250;&#145;*            > 98 FA 91 2A 13 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002132A9305C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000002132A934BD0, 16 bytes long.
 Data: <p&#250;&#145;*            > 70 FA 91 2A 13 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002132A91FA70, 320 bytes long.
 Data: <&#208;K&#147;*    &#192; &#147;*    > D0 4B 93 2A 13 02 00 00 C0 05 93 2A 13 02 00 00 
{273} normal block at 0x000002132A935030, 16 bytes long.
 Data: < _&#147;*            > 00 5F 93 2A 13 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002132A934CC0, 16 bytes long.
 Data: <&#216;^&#147;*            > D8 5E 93 2A 13 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002132A930980, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000002132A935850, 16 bytes long.
 Data: <&#176;^&#147;*            > B0 5E 93 2A 13 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002132A930D40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000002132A934FE0, 16 bytes long.
 Data: <&#248;]&#147;*            > F8 5D 93 2A 13 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002132A934950, 16 bytes long.
 Data: <&#208;]&#147;*            > D0 5D 93 2A 13 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002132A9349F0, 16 bytes long.
 Data: <&#168;]&#147;*            > A8 5D 93 2A 13 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002132A9357B0, 16 bytes long.
 Data: < ]&#147;*            > 80 5D 93 2A 13 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002132A935800, 16 bytes long.
 Data: <X]&#147;*            > 58 5D 93 2A 13 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002132A934B80, 16 bytes long.
 Data: <0]&#147;*            > 30 5D 93 2A 13 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002132A934C70, 16 bytes long.
 Data: <&#160;&#212;&#145;*            > A0 D4 91 2A 13 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002132A91D4A0, 40 bytes long.
 Data: <pL&#147;*    &#176;&#172;O,    > 70 4C 93 2A 13 02 00 00 B0 AC 4F 2C 13 02 00 00 
{259} normal block at 0x000002132A934E50, 16 bytes long.
 Data: < ]&#147;*            > 10 5D 93 2A 13 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002132A935670, 16 bytes long.
 Data: <&#232;\&#147;*            > E8 5C 93 2A 13 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002132A930B60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000002132A934900, 16 bytes long.
 Data: <&#192;\&#147;*            > C0 5C 93 2A 13 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002132A935CC0, 992 bytes long.
 Data: < I&#147;*    ` &#147;*    > 00 49 93 2A 13 02 00 00 60 0B 93 2A 13 02 00 00 
{91} normal block at 0x000002132A930620, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002132A92D6D0, 16 bytes long.
 Data: <&#208;&#199;&#145;*            > D0 C7 91 2A 13 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002132A91C7D0, 40 bytes long.
 Data: <&#208;&#214;&#146;*      &#147;*    > D0 D6 92 2A 13 02 00 00 20 06 93 2A 13 02 00 00 
{68} normal block at 0x000002132A92DBD0, 16 bytes long.
 Data: < &#234;lg&#246;           > 80 EA 6C 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002132A92D680, 16 bytes long.
 Data: <@&#233;lg&#246;           > 40 E9 6C 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002132A92DB80, 16 bytes long.
 Data: <&#248;Wig&#246;           > F8 57 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002132A92CF00, 16 bytes long.
 Data: <&#216;Wig&#246;           > D8 57 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002132A92D590, 16 bytes long.
 Data: <P ig&#246;           > 50 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002132A92D4F0, 16 bytes long.
 Data: <0 ig&#246;           > 30 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002132A92D630, 16 bytes long.
 Data: <&#224; ig&#246;           > E0 02 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002132A92DCC0, 16 bytes long.
 Data: <  ig&#246;           > 10 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002132A92D3B0, 16 bytes long.
 Data: <p ig&#246;           > 70 04 69 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002132A92D900, 16 bytes long.
 Data: < &#192;gg&#246;           > 18 C0 67 67 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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