Task 38607071

Name	hif2a_A17_A16_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND4950_3
Workunit	31560343
Created	14 Apr 2026, 8:35:42 UTC
Sent	14 Apr 2026, 8:35:51 UTC
Report deadline	19 Apr 2026, 8:35:51 UTC
Received	14 Apr 2026, 16:09:31 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	628932
Run time	5 hours 26 min 33 sec
CPU time	5 hours 26 min 19 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	449.73 MB
Peak swap size	4.95 GB
Peak disk usage	2.87 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:43:16 (11768): wrapper (7.9.26016): starting
19:43:16 (11768): 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
19:43:17 (11768): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:43:17 (11768): 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
01:09:11 (11768): C:/Windows/system32/cmd.exe exited; CPU time 19579.500000
01:09:11 (11768): 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: 261146345 bytes.
Dumping objects ->
{3835324} normal block at 0x000001819327D570, 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 0x000001819327D420, 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 0x0000018191345A00, 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 0x0000018191345920, 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 0x00000181913458B0, 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 0x00000181932CAAF0, 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 0x000001819138F3B0, 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 0x000001819133DB90, 8 bytes long.
 Data: <  |     > 00 00 7C 91 81 01 00 00 
{3834639} normal block at 0x0000018191390C10, 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 0x000001819133E1D0, 8 bytes long.
 Data: <@&#215;2     > 40 D7 32 91 81 01 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x0000018191331FA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x00000181913326F0, 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 0x0000018191346B20, 16 bytes long.
 Data: <&#200;r4             > C8 72 34 91 81 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018191346120, 16 bytes long.
 Data: < r4             > A0 72 34 91 81 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000018191342030, 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 0x0000018191346530, 16 bytes long.
 Data: <xr4             > 78 72 34 91 81 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018191346030, 16 bytes long.
 Data: <Pr4             > 50 72 34 91 81 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018191345FE0, 16 bytes long.
 Data: <(r4             > 28 72 34 91 81 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018191346F30, 16 bytes long.
 Data: < r4             > 00 72 34 91 81 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018191345E60, 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 0x00000181913468A0, 16 bytes long.
 Data: <  3             > 88 01 33 91 81 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018191342330, 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 0x0000018191346EE0, 16 bytes long.
 Data: <` 3             > 60 01 33 91 81 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018191346A80, 16 bytes long.
 Data: <8 3             > 38 01 33 91 81 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018191346AD0, 16 bytes long.
 Data: <  3             > 10 01 33 91 81 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000181913464E0, 16 bytes long.
 Data: <  3             > E8 00 33 91 81 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018191346350, 16 bytes long.
 Data: <&#192; 3             > C0 00 33 91 81 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018191346850, 16 bytes long.
 Data: <  3             > 98 00 33 91 81 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018191341D30, 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 0x0000018191346D50, 16 bytes long.
 Data: <p 3             > 70 00 33 91 81 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018191330070, 320 bytes long.
 Data: <Pm4     0 4     > 50 6D 34 91 81 01 00 00 30 1D 34 91 81 01 00 00 
{276} normal block at 0x0000018191346E90, 16 bytes long.
 Data: < q4             > E0 71 34 91 81 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018191346760, 16 bytes long.
 Data: <&#184;q4             > B8 71 34 91 81 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000181913420F0, 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 0x00000181913469E0, 16 bytes long.
 Data: < q4             > 90 71 34 91 81 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018191341AF0, 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 0x0000018191346710, 16 bytes long.
 Data: <&#216;p4             > D8 70 34 91 81 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018191346800, 16 bytes long.
 Data: <&#176;p4             > B0 70 34 91 81 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018191346300, 16 bytes long.
 Data: < p4             > 88 70 34 91 81 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018191346E40, 16 bytes long.
 Data: <`p4             > 60 70 34 91 81 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000181913466C0, 16 bytes long.
 Data: <8p4             > 38 70 34 91 81 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000018191346DF0, 16 bytes long.
 Data: < p4             > 10 70 34 91 81 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018191346B70, 16 bytes long.
 Data: < ]4             > 80 5D 34 91 81 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018191345D80, 40 bytes long.
 Data: <pk4      &#170;,     > 70 6B 34 91 81 01 00 00 F0 AA 2C 93 81 01 00 00 
{262} normal block at 0x0000018191346620, 16 bytes long.
 Data: < o4             > F0 6F 34 91 81 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018191346490, 16 bytes long.
 Data: <&#200;o4             > C8 6F 34 91 81 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000181913414F0, 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 0x00000181913467B0, 16 bytes long.
 Data: < o4             > A0 6F 34 91 81 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018191346FA0, 992 bytes long.
 Data: <&#176;g4       4     > B0 67 34 91 81 01 00 00 F0 14 34 91 81 01 00 00 
{94} normal block at 0x0000018191341C70, 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 0x000001819133E7C0, 16 bytes long.
 Data: <0 2             > 30 E5 32 91 81 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x000001819132E530, 40 bytes long.
 Data: <&#192; 3     p 4     > C0 E7 33 91 81 01 00 00 70 1C 34 91 81 01 00 00 
{69} normal block at 0x000001819133E040, 16 bytes long.
 Data: <                > 80 EA 9A 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001819133DF50, 16 bytes long.
 Data: <@               > 40 E9 9A 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001819133DE60, 16 bytes long.
 Data: < W              > F8 57 97 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001819133E900, 16 bytes long.
 Data: <&#216;W              > D8 57 97 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001819133E720, 16 bytes long.
 Data: <P               > 50 04 97 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001819133E4F0, 16 bytes long.
 Data: <0               > 30 04 97 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001819133EA90, 16 bytes long.
 Data: <                > E0 02 97 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001819133DEB0, 16 bytes long.
 Data: <                > 10 04 97 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001819133EA40, 16 bytes long.
 Data: <p               > 70 04 97 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001819133E3B0, 16 bytes long.
 Data: < &#192;              > 18 C0 95 98 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>