Task 38609495

Name hif2a_A04_A06_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND7805_1
Workunit 31562537
Created 15 Apr 2026, 0:08:03 UTC
Sent 15 Apr 2026, 0:09:21 UTC
Report deadline 20 Apr 2026, 0:09:21 UTC
Received 15 Apr 2026, 14:46:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651831
Run time 3 hours 0 min 9 sec
CPU time 2 hours 35 min 3 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 19,474.73 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 535.32 MB
Peak swap size 12.57 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:47:24 (3244): wrapper (7.9.26016): starting
07:47:24 (3244): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A06_0.pdb
QB_A04_A06_0.xml
QB_A04_A06.inpcrd
QB_A04_A06_input.yaml
QB_A04_A06.pdb
QB_A04_A06.prmtop
QB_A04_A06_sys.xml
run.bat
run.sh
07:47:25 (3244): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:47:25 (3244): 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
10:46:28 (3244): C:/Windows/system32/cmd.exe exited; CPU time 9303.984375
10:46:28 (3244): 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: 184500129 bytes.
Dumping objects ->
{3835523} normal block at 0x0000012E252BC1A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835512} normal block at 0x0000012E23683F90, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835501} normal block at 0x0000012E23683E40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835490} normal block at 0x0000012E236839E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835479} normal block at 0x0000012E23683970, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835448} normal block at 0x0000012E25306F00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835437} normal block at 0x0000012E236DC800, 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) : {3835434} normal block at 0x0000012E2367CFF0, 8 bytes long.
 Data: <  e#.   > 00 00 65 23 2E 01 00 00 
{3834688} normal block at 0x0000012E236DD290, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000012E2367DDB0, 8 bytes long.
 Data: < &#215;f#.   > 20 D7 66 23 2E 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000012E23670FE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000012E23671900, 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 0x0000012E23684E40, 16 bytes long.
 Data: <hXh#.           > 68 58 68 23 2E 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000012E236851B0, 16 bytes long.
 Data: <@Xh#.           > 40 58 68 23 2E 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000012E23681540, 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 0x0000012E236848A0, 16 bytes long.
 Data: < Xh#.           > 18 58 68 23 2E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000012E23684B70, 16 bytes long.
 Data: <&#240;Wh#.           > F0 57 68 23 2E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000012E23684AD0, 16 bytes long.
 Data: <&#200;Wh#.           > C8 57 68 23 2E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000012E23684DF0, 16 bytes long.
 Data: <&#160;Wh#.           > A0 57 68 23 2E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000012E23684000, 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 0x0000012E236845D0, 16 bytes long.
 Data: < &#238;f#.           > 08 EE 66 23 2E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000012E23680CA0, 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 0x0000012E236853E0, 16 bytes long.
 Data: <&#224;&#237;f#.           > E0 ED 66 23 2E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000012E23684800, 16 bytes long.
 Data: <&#184;&#237;f#.           > B8 ED 66 23 2E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000012E23685390, 16 bytes long.
 Data: < &#237;f#.           > 90 ED 66 23 2E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000012E23685160, 16 bytes long.
 Data: <h&#237;f#.           > 68 ED 66 23 2E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000012E23685340, 16 bytes long.
 Data: <@&#237;f#.           > 40 ED 66 23 2E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000012E236854D0, 16 bytes long.
 Data: < &#237;f#.           > 18 ED 66 23 2E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000012E236808E0, 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 0x0000012E23684DA0, 16 bytes long.
 Data: <&#240;&#236;f#.           > F0 EC 66 23 2E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000012E2366ECF0, 320 bytes long.
 Data: <&#160;Mh#.   &#224; h#.   > A0 4D 68 23 2E 01 00 00 E0 08 68 23 2E 01 00 00 
{275} normal block at 0x0000012E236852A0, 16 bytes long.
 Data: < Wh#.           > 80 57 68 23 2E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000012E23684B20, 16 bytes long.
 Data: <XWh#.           > 58 57 68 23 2E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000012E23681300, 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 0x0000012E23684850, 16 bytes long.
 Data: <0Wh#.           > 30 57 68 23 2E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000012E236812A0, 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 0x0000012E236852F0, 16 bytes long.
 Data: <xVh#.           > 78 56 68 23 2E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000012E236846C0, 16 bytes long.
 Data: <PVh#.           > 50 56 68 23 2E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000012E23685110, 16 bytes long.
 Data: <(Vh#.           > 28 56 68 23 2E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000012E236850C0, 16 bytes long.
 Data: < Vh#.           > 00 56 68 23 2E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000012E23684760, 16 bytes long.
 Data: <&#216;Uh#.           > D8 55 68 23 2E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000012E23684D00, 16 bytes long.
 Data: <&#176;Uh#.           > B0 55 68 23 2E 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000012E23684940, 16 bytes long.
 Data: <0;h#.           > 30 3B 68 23 2E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000012E23683B30, 40 bytes long.
 Data: <@Ih#.    o0%.   > 40 49 68 23 2E 01 00 00 00 6F 30 25 2E 01 00 00 
{261} normal block at 0x0000012E23684BC0, 16 bytes long.
 Data: < Uh#.           > 90 55 68 23 2E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000012E23684A80, 16 bytes long.
 Data: <hUh#.           > 68 55 68 23 2E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000012E23680BE0, 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 0x0000012E23685020, 16 bytes long.
 Data: <@Uh#.           > 40 55 68 23 2E 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000012E23685540, 992 bytes long.
 Data: < Ph#.   &#224; h#.   > 20 50 68 23 2E 01 00 00 E0 0B 68 23 2E 01 00 00 
{93} normal block at 0x0000012E236811E0, 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 0x0000012E2367D220, 16 bytes long.
 Data: < &#210;f#.           > 80 D2 66 23 2E 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000012E2366D280, 40 bytes long.
 Data: < &#210;g#.   &#224; h#.   > 20 D2 67 23 2E 01 00 00 E0 11 68 23 2E 01 00 00 
{70} normal block at 0x0000012E2367D680, 16 bytes long.
 Data: < &#234;Wd&#247;           > 80 EA 57 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000012E2367D040, 16 bytes long.
 Data: <@&#233;Wd&#247;           > 40 E9 57 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000012E2367DA90, 16 bytes long.
 Data: <&#248;WTd&#247;           > F8 57 54 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000012E2367D900, 16 bytes long.
 Data: <&#216;WTd&#247;           > D8 57 54 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000012E2367D770, 16 bytes long.
 Data: <P Td&#247;           > 50 04 54 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000012E2367D180, 16 bytes long.
 Data: <0 Td&#247;           > 30 04 54 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000012E2367D270, 16 bytes long.
 Data: <&#224; Td&#247;           > E0 02 54 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000012E2367DBD0, 16 bytes long.
 Data: <  Td&#247;           > 10 04 54 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000012E2367D400, 16 bytes long.
 Data: <p Td&#247;           > 70 04 54 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000012E2367DA40, 16 bytes long.
 Data: < &#192;Rd&#247;           > 18 C0 52 64 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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