Task 38583138

Name HIF2A_A08_A36_r0_4-QUICO_ATM_GAFF2_LOMAP_HIF2A-2-5-RND5725_0
Workunit 31547324
Created 13 Dec 2025, 20:12:05 UTC
Sent 13 Dec 2025, 20:12:12 UTC
Report deadline 18 Dec 2025, 20:12:12 UTC
Received 14 Dec 2025, 0:09:02 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 605335
Run time 3 hours 50 min 27 sec
CPU time 3 hours 38 min 58 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,744.79 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 468.38 MB
Peak swap size 6.43 GB
Peak disk usage 4.12 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
15:13:52 (13192): wrapper (7.9.26016): starting
15:13:52 (13192): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A36_0.pdb
QB_A08_A36_0.xml
QB_A08_A36_equil.pdb
QB_A08_A36.inpcrd
QB_A08_A36_input.yaml
QB_A08_A36_mdlambda.pdb
QB_A08_A36_min.pdb
QB_A08_A36_npt.pdb
QB_A08_A36.pdb
QB_A08_A36.prmtop
QB_A08_A36_sys.xml
QB_A08_A36_therm.pdb
run.bat
run.sh
15:13:54 (13192): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:13:54 (13192): 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 'D:\BOINC\data\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 'D:\BOINC\data\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
19:08:36 (13192): C:/Windows/system32/cmd.exe exited; CPU time 13138.734375
19:08:36 (13192): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 394973907 bytes.
Dumping objects ->
{3835289} normal block at 0x0000021E4C2C9530, 48 bytes long.
 Data: <PATH=D:\BOINC\da> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835278} normal block at 0x0000021E4DFD18A0, 32 bytes long.
 Data: <HOME=D:\BOINC\da> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835267} normal block at 0x0000021E4DFD1660, 32 bytes long.
 Data: <TMP=D:\BOINC\dat> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 64 61 74 
{3835256} normal block at 0x0000021E4DFD1600, 32 bytes long.
 Data: <TEMP=D:\BOINC\da> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835245} normal block at 0x0000021E4DFD17E0, 32 bytes long.
 Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C 
{3835214} normal block at 0x0000021E4C2C90D0, 48 bytes long.
 Data: <PATH=D:\BOINC\da> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 64 61 
..\api\boinc_api.cpp(309) : {3835201} normal block at 0x0000021E4C29DE10, 8 bytes long.
 Data: <  #L    > 00 00 23 4C 1E 02 00 00 
{3833969} normal block at 0x0000021E4C29D5F0, 8 bytes long.
 Data: <&#224;&#220;(L    > E0 DC 28 4C 1E 02 00 00 
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000021E4C2909F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000021E4C291F60, 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 0x0000021E4C2A5EC0, 16 bytes long.
 Data: <Hm*L            > 48 6D 2A 4C 1E 02 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000021E4C2A5DD0, 16 bytes long.
 Data: < m*L            > 20 6D 2A 4C 1E 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000021E4C2A01C0, 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 0x0000021E4C2A6550, 16 bytes long.
 Data: <&#248;l*L            > F8 6C 2A 4C 1E 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000021E4C2A64B0, 16 bytes long.
 Data: <&#208;l*L            > D0 6C 2A 4C 1E 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000021E4C2A5CE0, 16 bytes long.
 Data: <&#168;l*L            > A8 6C 2A 4C 1E 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000021E4C2A6460, 16 bytes long.
 Data: < l*L            > 80 6C 2A 4C 1E 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000021E4C2A17D0, 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 0x0000021E4C2A5A60, 16 bytes long.
 Data: <&#200;&#243;(L            > C8 F3 28 4C 1E 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000021E4C29F860, 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 0x0000021E4C2A6230, 16 bytes long.
 Data: <&#160;&#243;(L            > A0 F3 28 4C 1E 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000021E4C2A5BF0, 16 bytes long.
 Data: <x&#243;(L            > 78 F3 28 4C 1E 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000021E4C2A5BA0, 16 bytes long.
 Data: <P&#243;(L            > 50 F3 28 4C 1E 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000021E4C2A5B50, 16 bytes long.
 Data: <(&#243;(L            > 28 F3 28 4C 1E 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000021E4C2A5C40, 16 bytes long.
 Data: < &#243;(L            > 00 F3 28 4C 1E 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000021E4C2A65F0, 16 bytes long.
 Data: <&#216;&#242;(L            > D8 F2 28 4C 1E 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000021E4C2A06A0, 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 0x0000021E4C2A5F10, 16 bytes long.
 Data: <&#176;&#242;(L            > B0 F2 28 4C 1E 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000021E4C28F2B0, 320 bytes long.
 Data: < _*L    &#160; *L    > 10 5F 2A 4C 1E 02 00 00 A0 06 2A 4C 1E 02 00 00 
{280} normal block at 0x0000021E4C2A63C0, 16 bytes long.
 Data: <`l*L            > 60 6C 2A 4C 1E 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000021E4C2A6370, 16 bytes long.
 Data: <8l*L            > 38 6C 2A 4C 1E 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000021E4C29FB00, 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 0x0000021E4C2A61E0, 16 bytes long.
 Data: < l*L            > 10 6C 2A 4C 1E 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000021E4C29F7A0, 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 0x0000021E4C2A6190, 16 bytes long.
 Data: <Xk*L            > 58 6B 2A 4C 1E 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000021E4C2A5AB0, 16 bytes long.
 Data: <0k*L            > 30 6B 2A 4C 1E 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000021E4C2A5F60, 16 bytes long.
 Data: < k*L            > 08 6B 2A 4C 1E 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000021E4C2A6960, 16 bytes long.
 Data: <&#224;j*L            > E0 6A 2A 4C 1E 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000021E4C2A6320, 16 bytes long.
 Data: <&#184;j*L            > B8 6A 2A 4C 1E 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000021E4C2A65A0, 16 bytes long.
 Data: < j*L            > 90 6A 2A 4C 1E 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000021E4C2A6410, 16 bytes long.
 Data: <  *L            > 90 19 2A 4C 1E 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000021E4C2A1990, 40 bytes long.
 Data: < d*L    &#208; ,L    > 10 64 2A 4C 1E 02 00 00 D0 90 2C 4C 1E 02 00 00 
{266} normal block at 0x0000021E4C2A6500, 16 bytes long.
 Data: <pj*L            > 70 6A 2A 4C 1E 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000021E4C2A6140, 16 bytes long.
 Data: <Hj*L            > 48 6A 2A 4C 1E 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000021E4C2A0640, 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 0x0000021E4C2A62D0, 16 bytes long.
 Data: < j*L            > 20 6A 2A 4C 1E 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000021E4C2A6A20, 992 bytes long.
 Data: <&#208;b*L    @ *L    > D0 62 2A 4C 1E 02 00 00 40 06 2A 4C 1E 02 00 00 
{98} normal block at 0x0000021E4C2A0580, 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 0x0000021E4C29DB40, 16 bytes long.
 Data: <p *L            > 70 1A 2A 4C 1E 02 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x0000021E4C2A1A70, 40 bytes long.
 Data: <@&#219;)L      *L    > 40 DB 29 4C 1E 02 00 00 80 05 2A 4C 1E 02 00 00 
{75} normal block at 0x0000021E4C29DA50, 16 bytes long.
 Data: < &#234;]Q&#247;           > 80 EA 5D 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000021E4C29DDC0, 16 bytes long.
 Data: <@&#233;]Q&#247;           > 40 E9 5D 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000021E4C29E090, 16 bytes long.
 Data: <&#248;WZQ&#247;           > F8 57 5A 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000021E4C29E130, 16 bytes long.
 Data: <&#216;WZQ&#247;           > D8 57 5A 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000021E4C29DD70, 16 bytes long.
 Data: <P ZQ&#247;           > 50 04 5A 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000021E4C29E360, 16 bytes long.
 Data: <0 ZQ&#247;           > 30 04 5A 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000021E4C29DCD0, 16 bytes long.
 Data: <&#224; ZQ&#247;           > E0 02 5A 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000021E4C29D870, 16 bytes long.
 Data: <  ZQ&#247;           > 10 04 5A 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000021E4C29E2C0, 16 bytes long.
 Data: <p ZQ&#247;           > 70 04 5A 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000021E4C29DC80, 16 bytes long.
 Data: < &#192;XQ&#247;           > 18 C0 58 51 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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