Task 38616998

Name HIF2A_2_A18_A22_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a_2-1-6-RND1612_0
Workunit 31568743
Created 18 Apr 2026, 0:50:16 UTC
Sent 18 Apr 2026, 0:50:26 UTC
Report deadline 23 Apr 2026, 0:50:26 UTC
Received 18 Apr 2026, 5:39:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651720
Run time 4 hours 44 min 6 sec
CPU time 4 hours 39 min 40 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,951.11 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 422.67 MB
Peak swap size 4.94 GB
Peak disk usage 2.90 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:52:28 (11972): wrapper (7.9.26016): starting
09:52:28 (11972): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A18_A22_0.pdb
QB_A18_A22_0.xml
QB_A18_A22.inpcrd
QB_A18_A22_input.yaml
QB_A18_A22.pdb
QB_A18_A22.prmtop
QB_A18_A22_sys.xml
run.bat
run.sh
09:52:29 (11972): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:52:29 (11972): 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\2\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\2\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
14:37:40 (11972): C:/Windows/system32/cmd.exe exited; CPU time 16780.984375
14:37:40 (11972): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 264556279 bytes.
Dumping objects ->
{3835312} normal block at 0x0000019B26404F80, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835301} normal block at 0x0000019B26404F10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835290} normal block at 0x0000019B26404CE0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835279} normal block at 0x0000019B26404EA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835268} normal block at 0x0000019B26404E30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835237} normal block at 0x0000019B28434500, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835224} normal block at 0x0000019B263FD650, 8 bytes long.
 Data: <   &    > 00 00 8A 26 9B 01 00 00 
{3834025} normal block at 0x0000019B263FD0B0, 8 bytes long.
 Data: <P&#216;>&    > 50 D8 3E 26 9B 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000019B263F1320, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000019B263F23D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000019B26405D50, 16 bytes long.
 Data: <xg@&            > 78 67 40 26 9B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000019B264062F0, 16 bytes long.
 Data: <Pg@&            > 50 67 40 26 9B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000019B264013E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000019B26405990, 16 bytes long.
 Data: <(g@&            > 28 67 40 26 9B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000019B26406200, 16 bytes long.
 Data: < g@&            > 00 67 40 26 9B 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000019B26405940, 16 bytes long.
 Data: <&#216;f@&            > D8 66 40 26 9B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000019B264063E0, 16 bytes long.
 Data: <&#176;f@&            > B0 66 40 26 9B 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000019B26404B20, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000019B26405850, 16 bytes long.
 Data: <&#200; ?&            > C8 16 3F 26 9B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000019B264005A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000019B26405800, 16 bytes long.
 Data: <  ?&            > A0 16 3F 26 9B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000019B26405530, 16 bytes long.
 Data: <x ?&            > 78 16 3F 26 9B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000019B26406160, 16 bytes long.
 Data: <P ?&            > 50 16 3F 26 9B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000019B26405C10, 16 bytes long.
 Data: <( ?&            > 28 16 3F 26 9B 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000019B26406110, 16 bytes long.
 Data: <  ?&            > 00 16 3F 26 9B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000019B264054E0, 16 bytes long.
 Data: <&#216; ?&            > D8 15 3F 26 9B 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000019B26400780, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000019B26406020, 16 bytes long.
 Data: <&#176; ?&            > B0 15 3F 26 9B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000019B263F15B0, 320 bytes long.
 Data: < `@&      @&    > 20 60 40 26 9B 01 00 00 80 07 40 26 9B 01 00 00 
{268} normal block at 0x0000019B264058F0, 16 bytes long.
 Data: < f@&            > 90 66 40 26 9B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000019B264060C0, 16 bytes long.
 Data: <hf@&            > 68 66 40 26 9B 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000019B264010E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000019B26405CB0, 16 bytes long.
 Data: <@f@&            > 40 66 40 26 9B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000019B26400A20, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000019B26406070, 16 bytes long.
 Data: < e@&            > 88 65 40 26 9B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000019B264057B0, 16 bytes long.
 Data: <`e@&            > 60 65 40 26 9B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000019B26405670, 16 bytes long.
 Data: <8e@&            > 38 65 40 26 9B 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000019B26405DF0, 16 bytes long.
 Data: < e@&            > 10 65 40 26 9B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000019B264061B0, 16 bytes long.
 Data: < d@&            > E8 64 40 26 9B 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000019B26405710, 16 bytes long.
 Data: <&#192;d@&            > C0 64 40 26 9B 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000019B26405490, 16 bytes long.
 Data: <@J@&            > 40 4A 40 26 9B 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000019B26404A40, 40 bytes long.
 Data: < T@&     EC(    > 90 54 40 26 9B 01 00 00 00 45 43 28 9B 01 00 00 
{254} normal block at 0x0000019B26405620, 16 bytes long.
 Data: < d@&            > A0 64 40 26 9B 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000019B264058A0, 16 bytes long.
 Data: <xd@&            > 78 64 40 26 9B 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000019B26400F00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000019B26405DA0, 16 bytes long.
 Data: <Pd@&            > 50 64 40 26 9B 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000019B26406450, 992 bytes long.
 Data: < ]@&      @&    > A0 5D 40 26 9B 01 00 00 00 0F 40 26 9B 01 00 00 
{86} normal block at 0x0000019B26400540, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000019B263FD1A0, 16 bytes long.
 Data: <P&#199;>&            > 50 C7 3E 26 9B 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000019B263EC750, 40 bytes long.
 Data: < &#209;?&    @ @&    > A0 D1 3F 26 9B 01 00 00 40 05 40 26 9B 01 00 00 
{61} normal block at 0x0000019B263FD740, 16 bytes long.
 Data: <  i&#184;            > 80 EA 69 B8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000019B263FDCE0, 16 bytes long.
 Data: <@ i&#184;            > 40 E9 69 B8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000019B263FDDD0, 16 bytes long.
 Data: < Wf&#184;            > F8 57 66 B8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000019B263FDB00, 16 bytes long.
 Data: <&#216;Wf&#184;            > D8 57 66 B8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000019B263FDB50, 16 bytes long.
 Data: <P f&#184;            > 50 04 66 B8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000019B263FD240, 16 bytes long.
 Data: <0 f&#184;            > 30 04 66 B8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000019B263FDC90, 16 bytes long.
 Data: <  f&#184;            > E0 02 66 B8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000019B263FD830, 16 bytes long.
 Data: <  f&#184;            > 10 04 66 B8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000019B263FCF70, 16 bytes long.
 Data: <p f&#184;            > 70 04 66 B8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x0000019B263FD6A0, 16 bytes long.
 Data: < &#192;d&#184;            > 18 C0 64 B8 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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