Task 38631123

Name hif2a_A28_A22_r0_4-QUICO_ATM_GAFF2_NAGL_hif2a-3-6-RND9872_2
Workunit 31564187
Created 25 Apr 2026, 19:41:54 UTC
Sent 25 Apr 2026, 19:42:04 UTC
Report deadline 30 Apr 2026, 19:42:04 UTC
Received 25 Apr 2026, 22:39:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615534
Run time 2 hours 56 min 31 sec
CPU time 2 hours 47 min 51 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 9,067.58 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 442.63 MB
Peak swap size 3.41 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
21:43:48 (10768): wrapper (7.9.26016): starting
21:43:48 (10768): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A28_A22_0.pdb
QB_A28_A22_0.xml
QB_A28_A22.inpcrd
QB_A28_A22_input.yaml
QB_A28_A22.pdb
QB_A28_A22.prmtop
QB_A28_A22_sys.xml
run.bat
run.sh
21:43:49 (10768): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:43:49 (10768): 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
00:38:55 (10768): C:/Windows/system32/cmd.exe exited; CPU time 10071.390625
00:38:55 (10768): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 131824153 bytes.
Dumping objects ->
{3835309} normal block at 0x000002504F11BA60, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835298} normal block at 0x000002504F11B440, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835287} normal block at 0x000002504F0F0F30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835276} normal block at 0x000002504F0F0EC0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835265} normal block at 0x000002504F0F0E50, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835234} normal block at 0x0000025050C7C180, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835223} normal block at 0x000002504F14E700, 141 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) : {3835220} normal block at 0x000002504F0EE350, 8 bytes long.
 Data: <  ?OP   > 00 00 3F 4F 50 02 00 00 
{3834573} normal block at 0x000002504F14ECB0, 141 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 0x000002504F0EE170, 8 bytes long.
 Data: < &#213; OP   > 90 D5 0D 4F 50 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002504F0E1C50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002504F0E2CC0, 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 0x000002504F0F6090, 16 bytes long.
 Data: < r OP           > 88 72 0F 4F 50 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002504F0F6B30, 16 bytes long.
 Data: <`r OP           > 60 72 0F 4F 50 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002504F0F18D0, 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 0x000002504F0F6A40, 16 bytes long.
 Data: <8r OP           > 38 72 0F 4F 50 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002504F0F68B0, 16 bytes long.
 Data: < r OP           > 10 72 0F 4F 50 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002504F0F6DB0, 16 bytes long.
 Data: <&#232;q OP           > E8 71 0F 4F 50 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002504F0F6E00, 16 bytes long.
 Data: <&#192;q OP           > C0 71 0F 4F 50 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002504F0F0A60, 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 0x000002504F0F6EA0, 16 bytes long.
 Data: <&#216;&#255; OP           > D8 FF 0D 4F 50 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002504F0F1B70, 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 0x000002504F0F63B0, 16 bytes long.
 Data: <&#176;&#255; OP           > B0 FF 0D 4F 50 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002504F0F69A0, 16 bytes long.
 Data: < &#255; OP           > 88 FF 0D 4F 50 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002504F0F6D10, 16 bytes long.
 Data: <`&#255; OP           > 60 FF 0D 4F 50 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002504F0F6C20, 16 bytes long.
 Data: <8&#255; OP           > 38 FF 0D 4F 50 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002504F0F6860, 16 bytes long.
 Data: < &#255; OP           > 10 FF 0D 4F 50 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002504F0F5FF0, 16 bytes long.
 Data: <&#232;&#254; OP           > E8 FE 0D 4F 50 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002504F0F1990, 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 0x000002504F0F62C0, 16 bytes long.
 Data: <&#192;&#254; OP           > C0 FE 0D 4F 50 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002504F0DFEC0, 320 bytes long.
 Data: <&#192;b OP      OP   > C0 62 0F 4F 50 02 00 00 90 19 0F 4F 50 02 00 00 
{273} normal block at 0x000002504F0F6D60, 16 bytes long.
 Data: <&#160;q OP           > A0 71 0F 4F 50 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002504F0F69F0, 16 bytes long.
 Data: <xq OP           > 78 71 0F 4F 50 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002504F0F1B10, 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 0x000002504F0F6B80, 16 bytes long.
 Data: <Pq OP           > 50 71 0F 4F 50 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002504F0F1AB0, 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 0x000002504F0F6BD0, 16 bytes long.
 Data: < p OP           > 98 70 0F 4F 50 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002504F0F6CC0, 16 bytes long.
 Data: <pp OP           > 70 70 0F 4F 50 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002504F0F61D0, 16 bytes long.
 Data: <Hp OP           > 48 70 0F 4F 50 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002504F0F6040, 16 bytes long.
 Data: < p OP           > 20 70 0F 4F 50 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002504F0F6590, 16 bytes long.
 Data: <&#248;o OP           > F8 6F 0F 4F 50 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002504F0F6900, 16 bytes long.
 Data: <&#208;o OP           > D0 6F 0F 4F 50 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002504F0F6950, 16 bytes long.
 Data: <   OP           > 90 0C 0F 4F 50 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002504F0F0C90, 40 bytes long.
 Data: <Pi OP    &#193;&#199;PP   > 50 69 0F 4F 50 02 00 00 80 C1 C7 50 50 02 00 00 
{259} normal block at 0x000002504F0F60E0, 16 bytes long.
 Data: <&#176;o OP           > B0 6F 0F 4F 50 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002504F0F6220, 16 bytes long.
 Data: < o OP           > 88 6F 0F 4F 50 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002504F0F1630, 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 0x000002504F0F65E0, 16 bytes long.
 Data: <`o OP           > 60 6F 0F 4F 50 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002504F0F6F60, 992 bytes long.
 Data: <&#224;e OP   0  OP   > E0 65 0F 4F 50 02 00 00 30 16 0F 4F 50 02 00 00 
{91} normal block at 0x000002504F0F1870, 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 0x000002504F0EE7B0, 16 bytes long.
 Data: <&#160;&#191; OP           > A0 BF 0D 4F 50 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002504F0DBFA0, 40 bytes long.
 Data: <&#176;&#231; OP   p  OP   > B0 E7 0E 4F 50 02 00 00 70 18 0F 4F 50 02 00 00 
{68} normal block at 0x000002504F0EE620, 16 bytes long.
 Data: < &#234;~5&#247;           > 80 EA 7E 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002504F0EE760, 16 bytes long.
 Data: <@&#233;~5&#247;           > 40 E9 7E 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002504F0EDC20, 16 bytes long.
 Data: <&#248;W{5&#247;           > F8 57 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002504F0EE710, 16 bytes long.
 Data: <&#216;W{5&#247;           > D8 57 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002504F0EDBD0, 16 bytes long.
 Data: <P {5&#247;           > 50 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002504F0EDFE0, 16 bytes long.
 Data: <0 {5&#247;           > 30 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002504F0EDB30, 16 bytes long.
 Data: <&#224; {5&#247;           > E0 02 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002504F0EDD60, 16 bytes long.
 Data: <  {5&#247;           > 10 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002504F0EE6C0, 16 bytes long.
 Data: <p {5&#247;           > 70 04 7B 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002504F0EDD10, 16 bytes long.
 Data: < &#192;y5&#247;           > 18 C0 79 35 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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