Task 38623053

Name hif2a_A39_A13_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-4-6-RND3837_0
Workunit 31573729
Created 21 Apr 2026, 4:30:14 UTC
Sent 21 Apr 2026, 4:30:17 UTC
Report deadline 26 Apr 2026, 4:30:17 UTC
Received 21 Apr 2026, 9:35:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650843
Run time 2 hours 27 min 48 sec
CPU time 2 hours 27 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,187.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 488.40 MB
Peak swap size 8.01 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:08:16 (14316): wrapper (7.9.26016): starting
03:08:16 (14316): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A13_0.pdb
QB_A39_A13_0.xml
QB_A39_A13.inpcrd
QB_A39_A13_input.yaml
QB_A39_A13.pdb
QB_A39_A13.prmtop
QB_A39_A13_sys.xml
run.bat
run.sh
03:08:17 (14316): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:08:17 (14316): 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
05:35:24 (14316): C:/Windows/system32/cmd.exe exited; CPU time 8845.312500
05:35:24 (14316): 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: 137070631 bytes.
Dumping objects ->
{3835227} normal block at 0x0000017FCC970790, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x0000017FCC923A70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835205} normal block at 0x0000017FCC923A00, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835194} normal block at 0x0000017FCC923990, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835183} normal block at 0x0000017FCC923FB0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835152} normal block at 0x0000017FCE738130, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835141} normal block at 0x0000017FCE74DDC0, 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) : {3835138} normal block at 0x0000017FCC91D920, 8 bytes long.
 Data: <  &#139;&#204;    > 00 00 8B CC 7F 01 00 00 
{3834545} normal block at 0x0000017FCE74DB00, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000017FCC91D470, 8 bytes long.
 Data: <@9y&#206;    > 40 39 79 CE 7F 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000017FCC910C40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000017FCC911920, 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 0x0000017FCC924A30, 16 bytes long.
 Data: < X&#146;&#204;            > 18 58 92 CC 7F 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000017FCC924CB0, 16 bytes long.
 Data: <&#240;W&#146;&#204;            > F0 57 92 CC 7F 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000017FCC9208F0, 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 0x0000017FCC924530, 16 bytes long.
 Data: <&#200;W&#146;&#204;            > C8 57 92 CC 7F 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000017FCC9246C0, 16 bytes long.
 Data: <&#160;W&#146;&#204;            > A0 57 92 CC 7F 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000017FCC924850, 16 bytes long.
 Data: <xW&#146;&#204;            > 78 57 92 CC 7F 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000017FCC9251B0, 16 bytes long.
 Data: <PW&#146;&#204;            > 50 57 92 CC 7F 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000017FCC923CA0, 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 0x0000017FCC924C60, 16 bytes long.
 Data: <H &#145;&#204;            > 48 07 91 CC 7F 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000017FCC920E90, 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 0x0000017FCC924F80, 16 bytes long.
 Data: <  &#145;&#204;            > 20 07 91 CC 7F 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017FCC924C10, 16 bytes long.
 Data: <&#248; &#145;&#204;            > F8 06 91 CC 7F 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017FCC925430, 16 bytes long.
 Data: <&#208; &#145;&#204;            > D0 06 91 CC 7F 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000017FCC924B70, 16 bytes long.
 Data: <&#168; &#145;&#204;            > A8 06 91 CC 7F 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017FCC924620, 16 bytes long.
 Data: <  &#145;&#204;            > 80 06 91 CC 7F 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017FCC924FD0, 16 bytes long.
 Data: <X &#145;&#204;            > 58 06 91 CC 7F 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017FCC9209B0, 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 0x0000017FCC924940, 16 bytes long.
 Data: <0 &#145;&#204;            > 30 06 91 CC 7F 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000017FCC910630, 320 bytes long.
 Data: <@I&#146;&#204;    &#176;	&#146;&#204;    > 40 49 92 CC 7F 01 00 00 B0 09 92 CC 7F 01 00 00 
{277} normal block at 0x0000017FCC924B20, 16 bytes long.
 Data: <0W&#146;&#204;            > 30 57 92 CC 7F 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000017FCC925390, 16 bytes long.
 Data: < W&#146;&#204;            > 08 57 92 CC 7F 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000017FCC920890, 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 0x0000017FCC9245D0, 16 bytes long.
 Data: <&#224;V&#146;&#204;            > E0 56 92 CC 7F 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017FCC920CB0, 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 0x0000017FCC925110, 16 bytes long.
 Data: <(V&#146;&#204;            > 28 56 92 CC 7F 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017FCC924D50, 16 bytes long.
 Data: < V&#146;&#204;            > 00 56 92 CC 7F 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017FCC924BC0, 16 bytes long.
 Data: <&#216;U&#146;&#204;            > D8 55 92 CC 7F 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017FCC924AD0, 16 bytes long.
 Data: <&#176;U&#146;&#204;            > B0 55 92 CC 7F 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000017FCC924F30, 16 bytes long.
 Data: < U&#146;&#204;            > 88 55 92 CC 7F 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017FCC924670, 16 bytes long.
 Data: <`U&#146;&#204;            > 60 55 92 CC 7F 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017FCC9253E0, 16 bytes long.
 Data: <0<&#146;&#204;            > 30 3C 92 CC 7F 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017FCC923C30, 40 bytes long.
 Data: <&#224;S&#146;&#204;    0 s&#206;    > E0 53 92 CC 7F 01 00 00 30 81 73 CE 7F 01 00 00 
{263} normal block at 0x0000017FCC9248F0, 16 bytes long.
 Data: <@U&#146;&#204;            > 40 55 92 CC 7F 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017FCC925340, 16 bytes long.
 Data: < U&#146;&#204;            > 18 55 92 CC 7F 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000017FCC9215B0, 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 0x0000017FCC9250C0, 16 bytes long.
 Data: <&#240;T&#146;&#204;            > F0 54 92 CC 7F 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017FCC9254F0, 992 bytes long.
 Data: <&#192;P&#146;&#204;    &#176; &#146;&#204;    > C0 50 92 CC 7F 01 00 00 B0 15 92 CC 7F 01 00 00 
{95} normal block at 0x0000017FCC921370, 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 0x0000017FCC91D060, 16 bytes long.
 Data: <  &#146;&#204;            > 90 07 92 CC 7F 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000017FCC920790, 40 bytes long.
 Data: <`&#208;&#145;&#204;    p &#146;&#204;    > 60 D0 91 CC 7F 01 00 00 70 13 92 CC 7F 01 00 00 
{72} normal block at 0x0000017FCC91D7E0, 16 bytes long.
 Data: < &#234;F&#248;&#247;           > 80 EA 46 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000017FCC91D330, 16 bytes long.
 Data: <@&#233;F&#248;&#247;           > 40 E9 46 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000017FCC91DBA0, 16 bytes long.
 Data: <&#248;WC&#248;&#247;           > F8 57 43 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000017FCC91D6F0, 16 bytes long.
 Data: <&#216;WC&#248;&#247;           > D8 57 43 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000017FCC91D1F0, 16 bytes long.
 Data: <P C&#248;&#247;           > 50 04 43 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000017FCC91D3D0, 16 bytes long.
 Data: <0 C&#248;&#247;           > 30 04 43 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000017FCC91D0B0, 16 bytes long.
 Data: <&#224; C&#248;&#247;           > E0 02 43 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000017FCC91D6A0, 16 bytes long.
 Data: <  C&#248;&#247;           > 10 04 43 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000017FCC91D8D0, 16 bytes long.
 Data: <p C&#248;&#247;           > 70 04 43 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000017FCC91D5B0, 16 bytes long.
 Data: < &#192;A&#248;&#247;           > 18 C0 41 F8 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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