Task 38615777

Name	HIF2A_2_A41_A38_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a_2-0-6-RND1677_1
Workunit	31567668
Created	17 Apr 2026, 17:17:33 UTC
Sent	17 Apr 2026, 17:36:48 UTC
Report deadline	22 Apr 2026, 17:36:48 UTC
Received	20 Apr 2026, 10:30:09 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	649403
Run time	5 hours 3 min 55 sec
CPU time	4 hours 32 min 42 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	6,151.03 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	453.17 MB
Peak swap size	6.44 GB
Peak disk usage	2.88 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
01:56:37 (36104): wrapper (7.9.26016): starting
01:56:37 (36104): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A41_A38_0.pdb
QB_A41_A38_0.xml
QB_A41_A38.inpcrd
QB_A41_A38_input.yaml
QB_A41_A38.pdb
QB_A41_A38.prmtop
QB_A41_A38_sys.xml
run.bat
run.sh
01:56:39 (36104): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:56:39 (36104): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835158} normal block at 0x0000020C98DDE5F0, 8 bytes long.
 Data: <        > 00 00 DB 98 0C 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833972} normal block at 0x0000020C98DCDDB0, 1080 bytes long.
 Data: <                > 04 A1 00 00 CD CD CD CD D4 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000020C98DD1060, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
08:45:41 (27048): wrapper (7.9.26016): starting
08:45:41 (27048): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file C:\ProgramData\BOINC\slots\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
13:49:27 (27048): C:/Windows/system32/cmd.exe exited; CPU time 16362.359375
13:49:27 (27048): 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: 362136288 bytes.
Dumping objects ->
{1586} normal block at 0x0000015E411A5620, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1575} normal block at 0x0000015E411A5A10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1564} normal block at 0x0000015E411A57E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1553} normal block at 0x0000015E411A5770, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1542} normal block at 0x0000015E411A5460, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1511} normal block at 0x0000015E4118F500, 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) : {1497} normal block at 0x0000015E411A6E70, 8 bytes long.
 Data: <  zA^   > 00 00 7A 41 5E 01 00 00 
{312} normal block at 0x0000015E411A6790, 8 bytes long.
 Data: < s A^   > 00 73 1A 41 5E 01 00 00 
{303} normal block at 0x0000015E41192CB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{302} normal block at 0x0000015E411A5FC0, 16 bytes long.
 Data: < r A^           > 08 72 1A 41 5E 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000015E411A6D30, 16 bytes long.
 Data: < q A^           > E0 71 1A 41 5E 01 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000015E4119FC10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{299} normal block at 0x0000015E411A61F0, 16 bytes long.
 Data: < q A^           > B8 71 1A 41 5E 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000015E411A62E0, 16 bytes long.
 Data: < q A^           > 90 71 1A 41 5E 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000015E411A6740, 16 bytes long.
 Data: <hq A^           > 68 71 1A 41 5E 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000015E411A66F0, 16 bytes long.
 Data: <@q A^           > 40 71 1A 41 5E 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000015E411A5850, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{294} normal block at 0x0000015E411A6C90, 16 bytes long.
 Data: <   A^           > 98 00 19 41 5E 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000015E4119FF10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{292} normal block at 0x0000015E411A6C40, 16 bytes long.
 Data: <p  A^           > 70 00 19 41 5E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000015E411A64C0, 16 bytes long.
 Data: <H  A^           > 48 00 19 41 5E 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000015E411A6B50, 16 bytes long.
 Data: <   A^           > 20 00 19 41 5E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000015E411A6A60, 16 bytes long.
 Data: <   A^           > F8 FF 18 41 5E 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000015E411A66A0, 16 bytes long.
 Data: <   A^           > D0 FF 18 41 5E 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000015E411A5F20, 16 bytes long.
 Data: <   A^           > A8 FF 18 41 5E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000015E4119FD90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{284} normal block at 0x0000015E411A6DD0, 16 bytes long.
 Data: <   A^           > 80 FF 18 41 5E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000015E4118FF80, 320 bytes long.
 Data: < m A^      A^   > D0 6D 1A 41 5E 01 00 00 90 FD 19 41 5E 01 00 00 
{282} normal block at 0x0000015E411A6650, 16 bytes long.
 Data: < q A^           > 20 71 1A 41 5E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000015E411A6B00, 16 bytes long.
 Data: < p A^           > F8 70 1A 41 5E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000015E4119FD30, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{279} normal block at 0x0000015E411A67E0, 16 bytes long.
 Data: < p A^           > D0 70 1A 41 5E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000015E4119FC70, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{277} normal block at 0x0000015E411A69C0, 16 bytes long.
 Data: < p A^           > 18 70 1A 41 5E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000015E411A65B0, 16 bytes long.
 Data: < o A^           > F0 6F 1A 41 5E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000015E411A6510, 16 bytes long.
 Data: < o A^           > C8 6F 1A 41 5E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000015E411A6470, 16 bytes long.
 Data: < o A^           > A0 6F 1A 41 5E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000015E411A6380, 16 bytes long.
 Data: <xo A^           > 78 6F 1A 41 5E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000015E411A6CE0, 16 bytes long.
 Data: <Po A^           > 50 6F 1A 41 5E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000015E411A6010, 16 bytes long.
 Data: <@U A^           > 40 55 1A 41 5E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000015E411A5540, 40 bytes long.
 Data: < ` A^      A^   > 10 60 1A 41 5E 01 00 00 00 F5 18 41 5E 01 00 00 
{268} normal block at 0x0000015E411A63D0, 16 bytes long.
 Data: <0o A^           > 30 6F 1A 41 5E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000015E411A61A0, 16 bytes long.
 Data: < o A^           > 08 6F 1A 41 5E 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000015E411A0270, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{265} normal block at 0x0000015E411A6A10, 16 bytes long.
 Data: < n A^           > E0 6E 1A 41 5E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000015E411A6EE0, 992 bytes long.
 Data: < j A^   p  A^   > 10 6A 1A 41 5E 01 00 00 70 02 1A 41 5E 01 00 00 
{100} normal block at 0x0000015E411A0870, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{99} normal block at 0x0000015E4119DB40, 16 bytes long.
 Data: <   A^           > C0 C7 18 41 5E 01 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x0000015E4118C7C0, 40 bytes long.
 Data: <@  A^   p  A^   > 40 DB 19 41 5E 01 00 00 70 08 1A 41 5E 01 00 00 
{77} normal block at 0x0000015E4119D9B0, 16 bytes long.
 Data: <  k             > 80 EA 6B 99 F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x0000015E4119D960, 16 bytes long.
 Data: <@ k             > 40 E9 6B 99 F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x0000015E4119D8C0, 16 bytes long.
 Data: < Wh             > F8 57 68 99 F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x0000015E4119E770, 16 bytes long.
 Data: < Wh             > D8 57 68 99 F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x0000015E4119DDC0, 16 bytes long.
 Data: <P h             > 50 04 68 99 F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x0000015E4119E400, 16 bytes long.
 Data: <0 h             > 30 04 68 99 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000015E4119DBE0, 16 bytes long.
 Data: <  h             > E0 02 68 99 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000015E4119E1D0, 16 bytes long.
 Data: <  h             > 10 04 68 99 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000015E4119E590, 16 bytes long.
 Data: <p h             > 70 04 68 99 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000015E4119E0E0, 16 bytes long.
 Data: <  f             > 18 C0 66 99 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>