Task 38606863

Name	hif2a_A34_A04_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-0-6-RND4772_0
Workunit	31560613
Created	14 Apr 2026, 8:18:00 UTC
Sent	14 Apr 2026, 8:22:50 UTC
Report deadline	19 Apr 2026, 8:22:50 UTC
Received	14 Apr 2026, 14:34:05 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	651568
Run time	2 hours 56 min 59 sec
CPU time	2 hours 50 min 53 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	31,237.10 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	470.65 MB
Peak swap size	6.52 GB
Peak disk usage	2.87 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:23:01 (9444): wrapper (7.9.26016): starting
06:23:01 (9444): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A04_0.pdb
QB_A34_A04_0.xml
QB_A34_A04.inpcrd
QB_A34_A04_input.yaml
QB_A34_A04.pdb
QB_A34_A04.prmtop
QB_A34_A04_sys.xml
run.bat
run.sh
06:23:03 (9444): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:23:03 (9444): 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 'E:\BIONIC_DATA\slots\0\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 'E:\BIONIC_DATA\slots\0\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) : {3835150} normal block at 0x0000028E34BCD8F0, 8 bytes long.
 Data: <   5    > 00 00 09 35 8E 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x0000028E34BBDCB0, 1080 bytes long.
 Data: <p               > 70 99 00 00 CD CD CD CD E0 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000028E34BC1730, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
08:47:03 (34936): wrapper (7.9.26016): starting
08:47:03 (34936): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\BIONIC_DATA\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
09:33:46 (34936): C:/Windows/system32/cmd.exe exited; CPU time 2709.000000
09:33:46 (34936): 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: 56642400 bytes.
Dumping objects ->
{1581} normal block at 0x000001D0884B1220, 48 bytes long.
 Data: <PATH=E:\BIONIC_D> 50 41 54 48 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44 
{1570} normal block at 0x000001D0884AF6F0, 32 bytes long.
 Data: <HOME=E:\BIONIC_D> 48 4F 4D 45 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44 
{1559} normal block at 0x000001D0884B03B0, 32 bytes long.
 Data: <TMP=E:\BIONIC_DA> 54 4D 50 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44 41 
{1548} normal block at 0x000001D0884AF570, 32 bytes long.
 Data: <TEMP=E:\BIONIC_D> 54 45 4D 50 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44 
{1537} normal block at 0x000001D0884B01D0, 32 bytes long.
 Data: <TMPDIR=E:\BIONIC> 54 4D 50 44 49 52 3D 45 3A 5C 42 49 4F 4E 49 43 
{1506} normal block at 0x000001D0884B1140, 48 bytes long.
 Data: <PATH=E:\BIONIC_D> 50 41 54 48 3D 45 3A 5C 42 49 4F 4E 49 43 5F 44 
..\api\boinc_api.cpp(309) : {1493} normal block at 0x000001D0884B5C20, 8 bytes long.
 Data: <        > 00 00 82 88 D0 01 00 00 
{308} normal block at 0x000001D0884B6710, 8 bytes long.
 Data: < lK     > E0 6C 4B 88 D0 01 00 00 
{299} normal block at 0x000001D0884A2680, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x000001D0884B5EF0, 16 bytes long.
 Data: < kK             > E8 6B 4B 88 D0 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D0884B5B30, 16 bytes long.
 Data: < kK             > C0 6B 4B 88 D0 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001D0884B0050, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x000001D0884B5A90, 16 bytes long.
 Data: < kK             > 98 6B 4B 88 D0 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D0884B5F90, 16 bytes long.
 Data: <pkK             > 70 6B 4B 88 D0 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D0884B6350, 16 bytes long.
 Data: <HkK             > 48 6B 4B 88 D0 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D0884B63A0, 16 bytes long.
 Data: < kK             > 20 6B 4B 88 D0 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D0884B13E0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x000001D0884B59A0, 16 bytes long.
 Data: <  I             > F8 FE 49 88 D0 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001D0884B00B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x000001D0884B5D60, 16 bytes long.
 Data: <  I             > D0 FE 49 88 D0 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D0884B5A40, 16 bytes long.
 Data: <  I             > A8 FE 49 88 D0 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D0884B6800, 16 bytes long.
 Data: <  I             > 80 FE 49 88 D0 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D0884B5AE0, 16 bytes long.
 Data: <X I             > 58 FE 49 88 D0 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D0884B63F0, 16 bytes long.
 Data: <0 I             > 30 FE 49 88 D0 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D0884B66C0, 16 bytes long.
 Data: <  I             > 08 FE 49 88 D0 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001D0884AFF90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x000001D0884B6170, 16 bytes long.
 Data: <  I             > E0 FD 49 88 D0 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D08849FDE0, 320 bytes long.
 Data: <paK       J     > 70 61 4B 88 D0 01 00 00 90 FF 4A 88 D0 01 00 00 
{278} normal block at 0x000001D0884B6620, 16 bytes long.
 Data: < kK             > 00 6B 4B 88 D0 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D0884B65D0, 16 bytes long.
 Data: < jK             > D8 6A 4B 88 D0 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D0884AFAB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x000001D0884B5900, 16 bytes long.
 Data: < jK             > B0 6A 4B 88 D0 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001D0884AF630, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x000001D0884B6580, 16 bytes long.
 Data: < iK             > F8 69 4B 88 D0 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D0884B67B0, 16 bytes long.
 Data: < iK             > D0 69 4B 88 D0 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D0884B6760, 16 bytes long.
 Data: < iK             > A8 69 4B 88 D0 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D0884B6490, 16 bytes long.
 Data: < iK             > 80 69 4B 88 D0 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D0884B5950, 16 bytes long.
 Data: <XiK             > 58 69 4B 88 D0 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D0884B6080, 16 bytes long.
 Data: <0iK             > 30 69 4B 88 D0 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D0884B5CC0, 16 bytes long.
 Data: <  K             > C0 14 4B 88 D0 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D0884B14C0, 40 bytes long.
 Data: < \K     @ K     > C0 5C 4B 88 D0 01 00 00 40 11 4B 88 D0 01 00 00 
{264} normal block at 0x000001D0884B62B0, 16 bytes long.
 Data: < iK             > 10 69 4B 88 D0 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D0884B6670, 16 bytes long.
 Data: < hK             > E8 68 4B 88 D0 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D0884AFED0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x000001D0884B6440, 16 bytes long.
 Data: < hK             > C0 68 4B 88 D0 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D0884B68C0, 992 bytes long.
 Data: <@dK       J     > 40 64 4B 88 D0 01 00 00 D0 FE 4A 88 D0 01 00 00 
{96} normal block at 0x000001D0884AF5D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x000001D0884ADA90, 16 bytes long.
 Data: <  K             > B0 11 4B 88 D0 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000001D0884B11B0, 40 bytes long.
 Data: <  J       J     > 90 DA 4A 88 D0 01 00 00 D0 F5 4A 88 D0 01 00 00 
{73} normal block at 0x000001D0884AD590, 16 bytes long.
 Data: <   ^            > 80 EA 89 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001D0884AE120, 16 bytes long.
 Data: <@  ^            > 40 E9 89 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D0884AD2C0, 16 bytes long.
 Data: < W ^            > F8 57 86 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D0884AE080, 16 bytes long.
 Data: < W ^            > D8 57 86 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D0884AD860, 16 bytes long.
 Data: <P  ^            > 50 04 86 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D0884AD9F0, 16 bytes long.
 Data: <0  ^            > 30 04 86 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D0884AD220, 16 bytes long.
 Data: <   ^            > E0 02 86 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D0884AD450, 16 bytes long.
 Data: <   ^            > 10 04 86 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D0884AD950, 16 bytes long.
 Data: <p  ^            > 70 04 86 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001D0884AE0D0, 16 bytes long.
 Data: <   ^            > 18 C0 84 5E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>