Task 38582031

Name HIF2A_A14_A09_r0_1-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND2574_0
Workunit 31546404
Created 12 Dec 2025, 19:32:44 UTC
Sent 12 Dec 2025, 19:32:53 UTC
Report deadline 17 Dec 2025, 19:32:53 UTC
Received 13 Dec 2025, 2:11:30 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628467
Run time 6 hours 31 min 11 sec
CPU time 6 hours 29 min 31 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,212.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 487.04 MB
Peak swap size 12.51 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
11:40:27 (11056): wrapper (7.9.26016): starting
11:40:27 (11056): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A09_0.pdb
QB_A14_A09_0.xml
QB_A14_A09_equil.pdb
QB_A14_A09.inpcrd
QB_A14_A09_input.yaml
QB_A14_A09_mdlambda.pdb
QB_A14_A09_min.pdb
QB_A14_A09_npt.pdb
QB_A14_A09.pdb
QB_A14_A09.prmtop
QB_A14_A09_sys.xml
QB_A14_A09_therm.pdb
run.bat
run.sh
11:40:28 (11056): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:40:28 (11056): 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\3\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\3\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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
18:10:42 (11056): C:/Windows/system32/cmd.exe exited; CPU time 23371.312500
18:10:42 (11056): called boinc_finish(0)
0 bytes in 0 Free Blocks.
726 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: 352553219 bytes.
Dumping objects ->
{3835333} normal block at 0x000002120568CA40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835322} normal block at 0x0000021203944950, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835311} normal block at 0x0000021203944A30, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835300} normal block at 0x00000212039449C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835289} normal block at 0x0000021203944870, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835258} normal block at 0x00000212056DB3A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835247} normal block at 0x0000021205683A90, 235 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) : {3835244} normal block at 0x000002120393D570, 8 bytes long.
 Data: <        > 00 00 8F 03 12 02 00 00 
{3834596} normal block at 0x0000021205683960, 235 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 0x000002120393D250, 8 bytes long.
 Data: <&#160;&#213;&#146;     > A0 D5 92 03 12 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000021203930710, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021203932020, 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 0x00000212039457B0, 16 bytes long.
 Data: < f&#148;             > 88 66 94 03 12 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021203945440, 16 bytes long.
 Data: <`f&#148;             > 60 66 94 03 12 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021203941590, 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 0x00000212039458F0, 16 bytes long.
 Data: <8f&#148;             > 38 66 94 03 12 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021203945F30, 16 bytes long.
 Data: < f&#148;             > 10 66 94 03 12 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000212039453A0, 16 bytes long.
 Data: <&#232;e&#148;             > E8 65 94 03 12 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000021203945FD0, 16 bytes long.
 Data: <&#192;e&#148;             > C0 65 94 03 12 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021203944BF0, 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 0x0000021203945EE0, 16 bytes long.
 Data: <x&#191;&#146;             > 78 BF 92 03 12 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021203941350, 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 0x00000212039460C0, 16 bytes long.
 Data: <P&#191;&#146;             > 50 BF 92 03 12 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000212039462A0, 16 bytes long.
 Data: <(&#191;&#146;             > 28 BF 92 03 12 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000021203945620, 16 bytes long.
 Data: < &#191;&#146;             > 00 BF 92 03 12 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021203945BC0, 16 bytes long.
 Data: <&#216;&#190;&#146;             > D8 BE 92 03 12 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000021203946250, 16 bytes long.
 Data: <&#176;&#190;&#146;             > B0 BE 92 03 12 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021203945760, 16 bytes long.
 Data: < &#190;&#146;             > 88 BE 92 03 12 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021203941230, 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 0x00000212039454E0, 16 bytes long.
 Data: <`&#190;&#146;             > 60 BE 92 03 12 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002120392BE60, 320 bytes long.
 Data: <&#224;T&#148;     0 &#148;     > E0 54 94 03 12 02 00 00 30 12 94 03 12 02 00 00 
{275} normal block at 0x0000021203945C60, 16 bytes long.
 Data: <&#160;e&#148;             > A0 65 94 03 12 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000212039461B0, 16 bytes long.
 Data: <xe&#148;             > 78 65 94 03 12 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021203941530, 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 0x0000021203945850, 16 bytes long.
 Data: <Pe&#148;             > 50 65 94 03 12 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021203941410, 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 0x0000021203946070, 16 bytes long.
 Data: < d&#148;             > 98 64 94 03 12 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000021203945670, 16 bytes long.
 Data: <pd&#148;             > 70 64 94 03 12 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021203946110, 16 bytes long.
 Data: <Hd&#148;             > 48 64 94 03 12 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000212039455D0, 16 bytes long.
 Data: < d&#148;             > 20 64 94 03 12 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000021203945B70, 16 bytes long.
 Data: <&#248;c&#148;             > F8 63 94 03 12 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021203946200, 16 bytes long.
 Data: <&#208;c&#148;             > D0 63 94 03 12 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000021203945DF0, 16 bytes long.
 Data: < H&#148;             > 00 48 94 03 12 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021203944800, 40 bytes long.
 Data: <&#240;]&#148;     &#160;&#179;m     > F0 5D 94 03 12 02 00 00 A0 B3 6D 05 12 02 00 00 
{261} normal block at 0x0000021203945C10, 16 bytes long.
 Data: <&#176;c&#148;             > B0 63 94 03 12 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000021203946160, 16 bytes long.
 Data: < c&#148;             > 88 63 94 03 12 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000212039414D0, 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 0x0000021203945800, 16 bytes long.
 Data: <`c&#148;             > 60 63 94 03 12 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000021203946360, 992 bytes long.
 Data: < X&#148;     &#208; &#148;     > 00 58 94 03 12 02 00 00 D0 14 94 03 12 02 00 00 
{93} normal block at 0x0000021203940D50, 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 0x000002120393DA20, 16 bytes long.
 Data: < &#197;&#146;             > 20 C5 92 03 12 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002120392C520, 40 bytes long.
 Data: < &#218;&#147;     P &#148;     > 20 DA 93 03 12 02 00 00 50 0D 94 03 12 02 00 00 
{70} normal block at 0x000002120393D1B0, 16 bytes long.
 Data: < &#234;&#159;&#209;&#247;           > 80 EA 9F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002120393DDE0, 16 bytes long.
 Data: <@&#233;&#159;&#209;&#247;           > 40 E9 9F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002120393D160, 16 bytes long.
 Data: <&#248;W&#156;&#209;&#247;           > F8 57 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002120393D480, 16 bytes long.
 Data: <&#216;W&#156;&#209;&#247;           > D8 57 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002120393DED0, 16 bytes long.
 Data: <P &#156;&#209;&#247;           > 50 04 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002120393DD40, 16 bytes long.
 Data: <0 &#156;&#209;&#247;           > 30 04 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002120393D4D0, 16 bytes long.
 Data: <&#224; &#156;&#209;&#247;           > E0 02 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002120393D930, 16 bytes long.
 Data: <  &#156;&#209;&#247;           > 10 04 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002120393DD90, 16 bytes long.
 Data: <p &#156;&#209;&#247;           > 70 04 9C D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002120393D5C0, 16 bytes long.
 Data: < &#192;&#154;&#209;&#247;           > 18 C0 9A D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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