Task 38610841

Name hif2a_A02_A35_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND2328_0
Workunit 31563668
Created 15 Apr 2026, 13:35:41 UTC
Sent 15 Apr 2026, 13:36:01 UTC
Report deadline 20 Apr 2026, 13:36:01 UTC
Received 16 Apr 2026, 6:19:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651946
Run time 3 hours 41 min 52 sec
CPU time 3 hours 20 min 54 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,676.52 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 505.56 MB
Peak swap size 12.69 GB
Peak disk usage 4.15 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
04:38:17 (28616): wrapper (7.9.26016): starting
04:38:17 (28616): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A35_0.pdb
QB_A02_A35_0.xml
QB_A02_A35.inpcrd
QB_A02_A35_input.yaml
QB_A02_A35.pdb
QB_A02_A35.prmtop
QB_A02_A35_sys.xml
run.bat
run.sh
04:38:18 (28616): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:38:18 (28616): 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:\Boinc\005\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:\Boinc\005\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
08:19:23 (28616): C:/Windows/system32/cmd.exe exited; CPU time 12054.531250
08:19:23 (28616): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 434078105 bytes.
Dumping objects ->
{3835554} normal block at 0x0000012897420620, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835543} normal block at 0x0000012899116A10, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835532} normal block at 0x0000012899116E90, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835521} normal block at 0x0000012899117130, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835510} normal block at 0x00000128991170D0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835479} normal block at 0x00000128974205B0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835468} normal block at 0x000001289748A940, 140 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) : {3835465} normal block at 0x000001289741DF40, 8 bytes long.
 Data: <  ;&#151;(   > 00 00 3B 97 28 01 00 00 
{3834689} normal block at 0x000001289748A870, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833961} normal block at 0x000001289741DC70, 8 bytes long.
 Data: < &#215;@&#151;(   > 80 D7 40 97 28 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x00000128974112C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000128974122F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000128974255A0, 16 bytes long.
 Data: < fB&#151;(           > 08 66 42 97 28 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000012897425C30, 16 bytes long.
 Data: <&#224;eB&#151;(           > E0 65 42 97 28 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000128974213F0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x0000012897425500, 16 bytes long.
 Data: <&#184;eB&#151;(           > B8 65 42 97 28 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000128974254B0, 16 bytes long.
 Data: < eB&#151;(           > 90 65 42 97 28 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000012897425320, 16 bytes long.
 Data: <heB&#151;(           > 68 65 42 97 28 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000012897426270, 16 bytes long.
 Data: <@eB&#151;(           > 40 65 42 97 28 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000128974201C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000128974261D0, 16 bytes long.
 Data: <h&#238;@&#151;(           > 68 EE 40 97 28 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000012897420C70, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x0000012897425AA0, 16 bytes long.
 Data: <@&#238;@&#151;(           > 40 EE 40 97 28 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000012897425460, 16 bytes long.
 Data: < &#238;@&#151;(           > 18 EE 40 97 28 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000012897425410, 16 bytes long.
 Data: <&#240;&#237;@&#151;(           > F0 ED 40 97 28 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000012897426130, 16 bytes long.
 Data: <&#200;&#237;@&#151;(           > C8 ED 40 97 28 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000128974253C0, 16 bytes long.
 Data: <&#160;&#237;@&#151;(           > A0 ED 40 97 28 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000012897425640, 16 bytes long.
 Data: <x&#237;@&#151;(           > 78 ED 40 97 28 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000128974212D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x0000012897425C80, 16 bytes long.
 Data: <P&#237;@&#151;(           > 50 ED 40 97 28 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001289740ED50, 320 bytes long.
 Data: < \B&#151;(   &#208; B&#151;(   > 80 5C 42 97 28 01 00 00 D0 12 42 97 28 01 00 00 
{276} normal block at 0x0000012897425A50, 16 bytes long.
 Data: < eB&#151;(           > 20 65 42 97 28 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000012897425F00, 16 bytes long.
 Data: <&#248;dB&#151;(           > F8 64 42 97 28 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000012897421390, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000128974258C0, 16 bytes long.
 Data: <&#208;dB&#151;(           > D0 64 42 97 28 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000012897421690, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x0000012897425EB0, 16 bytes long.
 Data: < dB&#151;(           > 18 64 42 97 28 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000012897425B40, 16 bytes long.
 Data: <&#240;cB&#151;(           > F0 63 42 97 28 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000128974255F0, 16 bytes long.
 Data: <&#200;cB&#151;(           > C8 63 42 97 28 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000012897425960, 16 bytes long.
 Data: <&#160;cB&#151;(           > A0 63 42 97 28 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000012897426090, 16 bytes long.
 Data: <xcB&#151;(           > 78 63 42 97 28 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000012897425FA0, 16 bytes long.
 Data: <PcB&#151;(           > 50 63 42 97 28 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000012897425A00, 16 bytes long.
 Data: <&#192; B&#151;(           > C0 08 42 97 28 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000128974208C0, 40 bytes long.
 Data: < ZB&#151;(   &#176; B&#151;(   > 00 5A 42 97 28 01 00 00 B0 05 42 97 28 01 00 00 
{262} normal block at 0x0000012897425FF0, 16 bytes long.
 Data: <0cB&#151;(           > 30 63 42 97 28 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000012897425550, 16 bytes long.
 Data: < cB&#151;(           > 08 63 42 97 28 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000012897420A30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x0000012897426180, 16 bytes long.
 Data: <&#224;bB&#151;(           > E0 62 42 97 28 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000128974262E0, 992 bytes long.
 Data: < aB&#151;(   0 B&#151;(   > 80 61 42 97 28 01 00 00 30 0A 42 97 28 01 00 00 
{94} normal block at 0x0000012897421210, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x000001289741DF90, 16 bytes long.
 Data: < &#193;@&#151;(           > 20 C1 40 97 28 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001289740C120, 40 bytes long.
 Data: < &#223;A&#151;(     B&#151;(   > 90 DF 41 97 28 01 00 00 10 12 42 97 28 01 00 00 
{71} normal block at 0x000001289741D630, 16 bytes long.
 Data: < &#234;&#222;&#170;&#246;           > 80 EA DE AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001289741D360, 16 bytes long.
 Data: <@&#233;&#222;&#170;&#246;           > 40 E9 DE AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001289741D400, 16 bytes long.
 Data: <&#248;W&#219;&#170;&#246;           > F8 57 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001289741D900, 16 bytes long.
 Data: <&#216;W&#219;&#170;&#246;           > D8 57 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001289741D5E0, 16 bytes long.
 Data: <P &#219;&#170;&#246;           > 50 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001289741DBD0, 16 bytes long.
 Data: <0 &#219;&#170;&#246;           > 30 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001289741D8B0, 16 bytes long.
 Data: <&#224; &#219;&#170;&#246;           > E0 02 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001289741D2C0, 16 bytes long.
 Data: <  &#219;&#170;&#246;           > 10 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001289741DA40, 16 bytes long.
 Data: <p &#219;&#170;&#246;           > 70 04 DB AA F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001289741D720, 16 bytes long.
 Data: < &#192;&#217;&#170;&#246;           > 18 C0 D9 AA F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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