Task 38608438

Name hif2a_A17_A16_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND4950_0
Workunit 31561754
Created 14 Apr 2026, 16:09:42 UTC
Sent 14 Apr 2026, 16:09:48 UTC
Report deadline 19 Apr 2026, 16:09:48 UTC
Received 17 Apr 2026, 11:36:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628932
Run time 3 hours 21 min 16 sec
CPU time 3 hours 21 min 16 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 12,746.83 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 455.12 MB
Peak swap size 4.96 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:15:59 (11252): wrapper (7.9.26016): starting
17:15:59 (11252): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A17_A16_0.pdb
QB_A17_A16_0.xml
QB_A17_A16.inpcrd
QB_A17_A16_input.yaml
QB_A17_A16.pdb
QB_A17_A16.prmtop
QB_A17_A16_sys.xml
run.bat
run.sh
17:16:00 (11252): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:16:00 (11252): 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
20:36:32 (11252): C:/Windows/system32/cmd.exe exited; CPU time 12076.687500
20:36:32 (11252): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 165536141 bytes.
Dumping objects ->
{3835324} normal block at 0x0000022D5D9B90A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835313} normal block at 0x0000022D5D9B9EA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835302} normal block at 0x0000022D5D994850, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835291} normal block at 0x0000022D5D9947E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x0000022D5D994AF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835249} normal block at 0x0000022D5F9E5D80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x0000022D5D9EB1B0, 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) : {3835235} normal block at 0x0000022D5D98DAD0, 8 bytes long.
 Data: <   ]-   > 00 00 95 5D 2D 02 00 00 
{3834639} normal block at 0x0000022D5D9EC050, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834057} normal block at 0x0000022D5D98D9E0, 8 bytes long.
 Data: <@&#215; ]-   > 40 D7 97 5D 2D 02 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000022D5D9821A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000022D5D97F790, 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 0x0000022D5D996080, 16 bytes long.
 Data: < e ]-           > F8 65 99 5D 2D 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022D5D995C20, 16 bytes long.
 Data: <&#208;e ]-           > D0 65 99 5D 2D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000022D5D9913E0, 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 0x0000022D5D9958B0, 16 bytes long.
 Data: <&#168;e ]-           > A8 65 99 5D 2D 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022D5D995D10, 16 bytes long.
 Data: < e ]-           > 80 65 99 5D 2D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000022D5D995A90, 16 bytes long.
 Data: <Xe ]-           > 58 65 99 5D 2D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022D5D995770, 16 bytes long.
 Data: <0e ]-           > 30 65 99 5D 2D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022D5D994E00, 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 0x0000022D5D9961C0, 16 bytes long.
 Data: <&#216;&#180; ]-           > D8 B4 97 5D 2D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022D5D991380, 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 0x0000022D5D996210, 16 bytes long.
 Data: <&#176;&#180; ]-           > B0 B4 97 5D 2D 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000022D5D995810, 16 bytes long.
 Data: < &#180; ]-           > 88 B4 97 5D 2D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022D5D996030, 16 bytes long.
 Data: <`&#180; ]-           > 60 B4 97 5D 2D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022D5D995FE0, 16 bytes long.
 Data: <8&#180; ]-           > 38 B4 97 5D 2D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022D5D995EF0, 16 bytes long.
 Data: < &#180; ]-           > 10 B4 97 5D 2D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022D5D9956D0, 16 bytes long.
 Data: < &#179; ]-           > E8 B3 97 5D 2D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022D5D990B40, 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 0x0000022D5D995F90, 16 bytes long.
 Data: <&#192;&#179; ]-           > C0 B3 97 5D 2D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022D5D97B3C0, 320 bytes long.
 Data: < _ ]-   @  ]-   > 90 5F 99 5D 2D 02 00 00 40 0B 99 5D 2D 02 00 00 
{276} normal block at 0x0000022D5D995E00, 16 bytes long.
 Data: < e ]-           > 10 65 99 5D 2D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022D5D995BD0, 16 bytes long.
 Data: < d ]-           > E8 64 99 5D 2D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000022D5D9911A0, 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 0x0000022D5D995F40, 16 bytes long.
 Data: <&#192;d ]-           > C0 64 99 5D 2D 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022D5D990A20, 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 0x0000022D5D995B30, 16 bytes long.
 Data: < d ]-           > 08 64 99 5D 2D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022D5D995950, 16 bytes long.
 Data: < c ]-           > E0 63 99 5D 2D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000022D5D995AE0, 16 bytes long.
 Data: <&#184;c ]-           > B8 63 99 5D 2D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022D5D995D60, 16 bytes long.
 Data: < c ]-           > 90 63 99 5D 2D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022D5D995DB0, 16 bytes long.
 Data: <hc ]-           > 68 63 99 5D 2D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022D5D996120, 16 bytes long.
 Data: <@c ]-           > 40 63 99 5D 2D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022D5D9959F0, 16 bytes long.
 Data: <&#192;H ]-           > C0 48 99 5D 2D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022D5D9948C0, 40 bytes long.
 Data: < Y ]-    ] _-   > F0 59 99 5D 2D 02 00 00 80 5D 9E 5F 2D 02 00 00 
{262} normal block at 0x0000022D5D995860, 16 bytes long.
 Data: < c ]-           > 20 63 99 5D 2D 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022D5D995A40, 16 bytes long.
 Data: < b ]-           > F8 62 99 5D 2D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022D5D991260, 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 0x0000022D5D9957C0, 16 bytes long.
 Data: <&#208;b ]-           > D0 62 99 5D 2D 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022D5D9962D0, 992 bytes long.
 Data: <&#192;W ]-   `  ]-   > C0 57 99 5D 2D 02 00 00 60 12 99 5D 2D 02 00 00 
{94} normal block at 0x0000022D5D990AE0, 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 0x0000022D5D98D210, 16 bytes long.
 Data: <0  ]-           > 30 FE 97 5D 2D 02 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x0000022D5D97FE30, 40 bytes long.
 Data: < &#210; ]-      ]-   > 10 D2 98 5D 2D 02 00 00 E0 0A 99 5D 2D 02 00 00 
{69} normal block at 0x0000022D5D98DD00, 16 bytes long.
 Data: <   &            > 80 EA 87 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022D5D98D8F0, 16 bytes long.
 Data: <@  &            > 40 E9 87 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022D5D98DCB0, 16 bytes long.
 Data: < W &            > F8 57 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022D5D98DA30, 16 bytes long.
 Data: <&#216;W &            > D8 57 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022D5D98D5D0, 16 bytes long.
 Data: <P  &            > 50 04 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022D5D98CEF0, 16 bytes long.
 Data: <0  &            > 30 04 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022D5D98D440, 16 bytes long.
 Data: <   &            > E0 02 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022D5D98D7B0, 16 bytes long.
 Data: <   &            > 10 04 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022D5D98D350, 16 bytes long.
 Data: <p  &            > 70 04 84 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022D5D98DC60, 16 bytes long.
 Data: < &#192; &            > 18 C0 82 26 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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