Task 38623680

Name hif2a_A11_A07_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND2614_0
Workunit 31574254
Created 21 Apr 2026, 19:51:58 UTC
Sent 21 Apr 2026, 19:52:01 UTC
Report deadline 26 Apr 2026, 19:52:01 UTC
Received 21 Apr 2026, 22:25:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 615534
Run time 2 hours 33 min 20 sec
CPU time 2 hours 28 min 12 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 467.98 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>
21:53:22 (11408): wrapper (7.9.26016): starting
21:53:22 (11408): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A11_A07_0.pdb
QB_A11_A07_0.xml
QB_A11_A07.inpcrd
QB_A11_A07_input.yaml
QB_A11_A07.pdb
QB_A11_A07.prmtop
QB_A11_A07_sys.xml
run.bat
run.sh
21:53:23 (11408): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:53:23 (11408): 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
00:25:34 (11408): C:/Windows/system32/cmd.exe exited; CPU time 8892.343750
00:25:34 (11408): 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: 107962101 bytes.
Dumping objects ->
{3835309} normal block at 0x0000027A3757C490, 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 0x0000027A3757C8F0, 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 0x0000027A359B4AB0, 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 0x0000027A359B49D0, 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 0x0000027A359B4960, 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 0x0000027A375C35C0, 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 0x0000027A35A19A30, 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 0x0000027A359AD4A0, 8 bytes long.
 Data: <  &#146;5z   > 00 00 92 35 7A 02 00 00 
{3834573} normal block at 0x0000027A35A19FE0, 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 0x0000027A359AD180, 8 bytes long.
 Data: < &#213; 5z   > 90 D5 99 35 7A 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x0000027A359A1100, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000027A359A25B0, 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 0x0000027A359B5A00, 16 bytes long.
 Data: <&#232;g&#155;5z           > E8 67 9B 35 7A 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000027A359B5CD0, 16 bytes long.
 Data: <&#192;g&#155;5z           > C0 67 9B 35 7A 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027A359B0AD0, 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 0x0000027A359B55F0, 16 bytes long.
 Data: < g&#155;5z           > 98 67 9B 35 7A 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027A359B6450, 16 bytes long.
 Data: <pg&#155;5z           > 70 67 9B 35 7A 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027A359B6400, 16 bytes long.
 Data: <Hg&#155;5z           > 48 67 9B 35 7A 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027A359B6130, 16 bytes long.
 Data: < g&#155;5z           > 20 67 9B 35 7A 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027A359B4B90, 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 0x0000027A359B63B0, 16 bytes long.
 Data: <&#232;&#240; 5z           > E8 F0 99 35 7A 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027A359B1430, 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 0x0000027A359B59B0, 16 bytes long.
 Data: <&#192;&#240; 5z           > C0 F0 99 35 7A 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027A359B5E60, 16 bytes long.
 Data: < &#240; 5z           > 98 F0 99 35 7A 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027A359B5780, 16 bytes long.
 Data: <p&#240; 5z           > 70 F0 99 35 7A 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027A359B5910, 16 bytes long.
 Data: <H&#240; 5z           > 48 F0 99 35 7A 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027A359B62C0, 16 bytes long.
 Data: < &#240; 5z           > 20 F0 99 35 7A 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000027A359B55A0, 16 bytes long.
 Data: <&#248;&#239; 5z           > F8 EF 99 35 7A 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027A359B13D0, 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 0x0000027A359B5FF0, 16 bytes long.
 Data: <&#208;&#239; 5z           > D0 EF 99 35 7A 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027A3599EFD0, 320 bytes long.
 Data: <&#240;_&#155;5z   &#208; &#155;5z   > F0 5F 9B 35 7A 02 00 00 D0 13 9B 35 7A 02 00 00 
{273} normal block at 0x0000027A359B6090, 16 bytes long.
 Data: < g&#155;5z           > 00 67 9B 35 7A 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027A359B5FA0, 16 bytes long.
 Data: <&#216;f&#155;5z           > D8 66 9B 35 7A 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027A359B12B0, 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 0x0000027A359B5AA0, 16 bytes long.
 Data: <&#176;f&#155;5z           > B0 66 9B 35 7A 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027A359B0710, 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 0x0000027A359B5F50, 16 bytes long.
 Data: <&#248;e&#155;5z           > F8 65 9B 35 7A 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027A359B5960, 16 bytes long.
 Data: <&#208;e&#155;5z           > D0 65 9B 35 7A 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027A359B5E10, 16 bytes long.
 Data: <&#168;e&#155;5z           > A8 65 9B 35 7A 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027A359B6040, 16 bytes long.
 Data: < e&#155;5z           > 80 65 9B 35 7A 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027A359B5F00, 16 bytes long.
 Data: <Xe&#155;5z           > 58 65 9B 35 7A 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027A359B58C0, 16 bytes long.
 Data: <0e&#155;5z           > 30 65 9B 35 7A 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027A359B61D0, 16 bytes long.
 Data: < K&#155;5z           > 20 4B 9B 35 7A 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027A359B4B20, 40 bytes long.
 Data: <&#208;a&#155;5z   &#192;5\7z   > D0 61 9B 35 7A 02 00 00 C0 35 5C 37 7A 02 00 00 
{259} normal block at 0x0000027A359B5690, 16 bytes long.
 Data: < e&#155;5z           > 10 65 9B 35 7A 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000027A359B5DC0, 16 bytes long.
 Data: <&#232;d&#155;5z           > E8 64 9B 35 7A 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000027A359B0A10, 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 0x0000027A359B5550, 16 bytes long.
 Data: <&#192;d&#155;5z           > C0 64 9B 35 7A 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000027A359B64C0, 992 bytes long.
 Data: <PU&#155;5z     &#155;5z   > 50 55 9B 35 7A 02 00 00 10 0A 9B 35 7A 02 00 00 
{91} normal block at 0x0000027A359B0A70, 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 0x0000027A359AD770, 16 bytes long.
 Data: < &#227; 5z           > 80 E3 99 35 7A 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x0000027A3599E380, 40 bytes long.
 Data: <p&#215;&#154;5z   p &#155;5z   > 70 D7 9A 35 7A 02 00 00 70 0A 9B 35 7A 02 00 00 
{68} normal block at 0x0000027A359AD4F0, 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 0x0000027A359AD220, 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 0x0000027A359ADDB0, 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 0x0000027A359AD5E0, 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 0x0000027A359ADD10, 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 0x0000027A359AD1D0, 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 0x0000027A359ADD60, 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 0x0000027A359AD360, 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 0x0000027A359AD680, 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 0x0000027A359AD310, 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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