Task 38582300

Name HIF2A_A03_A42_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-4-5-RND7896_0
Workunit 31546631
Created 13 Dec 2025, 1:13:22 UTC
Sent 13 Dec 2025, 1:13:31 UTC
Report deadline 18 Dec 2025, 1:13:31 UTC
Received 13 Dec 2025, 13:58:11 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610949
Run time 3 hours 20 min 30 sec
CPU time 2 hours 56 min 24 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 20,322.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 480.38 MB
Peak swap size 9.56 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
19:35:37 (6684): wrapper (7.9.26016): starting
19:35:37 (6684): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A42_0.pdb
QB_A03_A42_0.xml
QB_A03_A42_equil.pdb
QB_A03_A42.inpcrd
QB_A03_A42_input.yaml
QB_A03_A42_mdlambda.pdb
QB_A03_A42_min.pdb
QB_A03_A42_npt.pdb
QB_A03_A42.pdb
QB_A03_A42.prmtop
QB_A03_A42_sys.xml
QB_A03_A42_therm.pdb
run.bat
run.sh
19:35:38 (6684): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:35:38 (6684): 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\1\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\1\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
22:55:07 (6684): C:/Windows/system32/cmd.exe exited; CPU time 10584.875000
22:55:07 (6684): 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: 258839227 bytes.
Dumping objects ->
{3835369} normal block at 0x000001B176F5E620, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835358} normal block at 0x000001B176F5E9A0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835347} normal block at 0x000001B176F5F3B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835336} normal block at 0x000001B176F5F180, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835325} normal block at 0x000001B176F5EB60, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835294} normal block at 0x000001B17AA4A930, 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) : {3835281} normal block at 0x000001B176F565F0, 8 bytes long.
 Data: <  Mw&#177;   > 00 00 4D 77 B1 01 00 00 
{3834073} normal block at 0x000001B176F561E0, 8 bytes long.
 Data: < g&#169;z&#177;   > 90 67 A9 7A B1 01 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x000001B176F41A60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001B176F41F30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001B176F5B940, 16 bytes long.
 Data: < &#180; v&#177;           > 88 B4 F5 76 B1 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001B176F5B8A0, 16 bytes long.
 Data: <`&#180; v&#177;           > 60 B4 F5 76 B1 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001B176F545E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001B176F5BDA0, 16 bytes long.
 Data: <8&#180; v&#177;           > 38 B4 F5 76 B1 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B176F5C340, 16 bytes long.
 Data: < &#180; v&#177;           > 10 B4 F5 76 B1 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001B176F5B850, 16 bytes long.
 Data: < &#179; v&#177;           > E8 B3 F5 76 B1 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B176F5C2F0, 16 bytes long.
 Data: <&#192;&#179; v&#177;           > C0 B3 F5 76 B1 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001B176F55B30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001B176F5BD50, 16 bytes long.
 Data: <xR v&#177;           > 78 52 F5 76 B1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B176F539E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001B176F5BE90, 16 bytes long.
 Data: <PR v&#177;           > 50 52 F5 76 B1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B176F5B800, 16 bytes long.
 Data: <(R v&#177;           > 28 52 F5 76 B1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B176F5B9E0, 16 bytes long.
 Data: < R v&#177;           > 00 52 F5 76 B1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B176F5C160, 16 bytes long.
 Data: <&#216;Q v&#177;           > D8 51 F5 76 B1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001B176F5B7B0, 16 bytes long.
 Data: <&#176;Q v&#177;           > B0 51 F5 76 B1 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B176F5BAD0, 16 bytes long.
 Data: < Q v&#177;           > 88 51 F5 76 B1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001B176F54280, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001B176F5BFD0, 16 bytes long.
 Data: <`Q v&#177;           > 60 51 F5 76 B1 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B176F55160, 320 bytes long.
 Data: <&#208;&#191; v&#177;    B v&#177;   > D0 BF F5 76 B1 01 00 00 80 42 F5 76 B1 01 00 00 
{280} normal block at 0x000001B176F5BF80, 16 bytes long.
 Data: < &#179; v&#177;           > A0 B3 F5 76 B1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B176F5BD00, 16 bytes long.
 Data: <x&#179; v&#177;           > 78 B3 F5 76 B1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001B176F53920, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001B176F5C1B0, 16 bytes long.
 Data: <P&#179; v&#177;           > 50 B3 F5 76 B1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B176F53A40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001B176F5BB70, 16 bytes long.
 Data: < &#178; v&#177;           > 98 B2 F5 76 B1 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B176F5C2A0, 16 bytes long.
 Data: <p&#178; v&#177;           > 70 B2 F5 76 B1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B176F5B8F0, 16 bytes long.
 Data: <H&#178; v&#177;           > 48 B2 F5 76 B1 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001B176F56B90, 16 bytes long.
 Data: < &#178; v&#177;           > 20 B2 F5 76 B1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B176F56190, 16 bytes long.
 Data: < &#177; v&#177;           > F8 B1 F5 76 B1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B176F56AF0, 16 bytes long.
 Data: <&#208;&#177; v&#177;           > D0 B1 F5 76 B1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B176F56AA0, 16 bytes long.
 Data: <PZ v&#177;           > 50 5A F5 76 B1 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B176F55A50, 40 bytes long.
 Data: < j v&#177;   0&#169;&#164;z&#177;   > A0 6A F5 76 B1 01 00 00 30 A9 A4 7A B1 01 00 00 
{266} normal block at 0x000001B176F56140, 16 bytes long.
 Data: <&#176;&#177; v&#177;           > B0 B1 F5 76 B1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B176F56A00, 16 bytes long.
 Data: < &#177; v&#177;           > 88 B1 F5 76 B1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001B176F54100, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001B176F569B0, 16 bytes long.
 Data: <`&#177; v&#177;           > 60 B1 F5 76 B1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001B176F5B160, 992 bytes long.
 Data: <&#176;i v&#177;    A v&#177;   > B0 69 F5 76 B1 01 00 00 00 41 F5 76 B1 01 00 00 
{98} normal block at 0x000001B176F54400, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001B176F56640, 16 bytes long.
 Data: <&#208;V v&#177;           > D0 56 F5 76 B1 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001B176F556D0, 40 bytes long.
 Data: <@f v&#177;    D v&#177;   > 40 66 F5 76 B1 01 00 00 00 44 F5 76 B1 01 00 00 
{73} normal block at 0x000001B176F565A0, 16 bytes long.
 Data: <   &#207;            > 80 EA 9E CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001B176F56370, 16 bytes long.
 Data: <@  &#207;            > 40 E9 9E CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B176F56550, 16 bytes long.
 Data: < W &#207;            > F8 57 9B CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B176F56DC0, 16 bytes long.
 Data: <&#216;W &#207;            > D8 57 9B CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B176F562D0, 16 bytes long.
 Data: <P  &#207;            > 50 04 9B CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001B176F56D70, 16 bytes long.
 Data: <0  &#207;            > 30 04 9B CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001B176F56C80, 16 bytes long.
 Data: <   &#207;            > E0 02 9B CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001B176F56960, 16 bytes long.
 Data: <   &#207;            > 10 04 9B CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001B176F56500, 16 bytes long.
 Data: <p  &#207;            > 70 04 9B CF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001B176F56EB0, 16 bytes long.
 Data: < &#192; &#207;            > 18 C0 99 CF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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