Task 38619530

Name	hif2a_2_A39_A31_r0_4-QUICO_ATM_OpenFF_NAGL_hif2a_2-4-6-RND0078_0
Workunit	31570882
Created	18 Apr 2026, 23:07:01 UTC
Sent	18 Apr 2026, 23:07:05 UTC
Report deadline	23 Apr 2026, 23:07:05 UTC
Received	19 Apr 2026, 5:52:16 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	644444
Run time	5 hours 19 min 14 sec
CPU time	5 hours 10 min 26 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	12,854.18 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	451.88 MB
Peak swap size	4.96 GB
Peak disk usage	2.91 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:17:54 (24584): wrapper (7.9.26016): starting
01:17:54 (24584): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A31_0.pdb
QB_A39_A31_0.xml
QB_A39_A31.inpcrd
QB_A39_A31_input.yaml
QB_A39_A31.pdb
QB_A39_A31.prmtop
QB_A39_A31_sys.xml
run.bat
run.sh
01:17:58 (24584): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:17:58 (24584): 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\6\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\6\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) : {3835208} normal block at 0x000001DF41642A30, 8 bytes long.
 Data: <  `A    > 00 00 60 41 DF 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833965} normal block at 0x000001DF41627E10, 1080 bytes long.
 Data: <                > E4 12 00 00 CD CD CD CD F4 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001DF4162E890, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
06:31:06 (28404): wrapper (7.9.26016): starting
06:31:06 (28404): 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\6\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
07:51:54 (28404): C:/Windows/system32/cmd.exe exited; CPU time 4750.109375
07:51:54 (28404): called boinc_finish(0)
0 bytes in 0 Free Blocks.
536 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: 85266128 bytes.
Dumping objects ->
{1637} normal block at 0x00000198E01B31A0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1626} normal block at 0x00000198E01B2D40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1615} normal block at 0x00000198E01AC330, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1604} normal block at 0x00000198E01AC170, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1593} normal block at 0x00000198E01AC800, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1562} normal block at 0x00000198E019C460, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1551} normal block at 0x00000198E01AEC90, 140 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) : {1548} normal block at 0x00000198E01B1510, 8 bytes long.
 Data: <        > 00 00 12 E0 98 01 00 00 
{921} normal block at 0x00000198E01AE880, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{306} normal block at 0x00000198E01B1290, 8 bytes long.
 Data: <@       > 40 1A 1B E0 98 01 00 00 
{297} normal block at 0x00000198E0199B00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{296} normal block at 0x00000198E01B0A20, 16 bytes long.
 Data: <H               > 48 19 1B E0 98 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000198E01B0930, 16 bytes long.
 Data: <                > 20 19 1B E0 98 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000198E01A9C50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{293} normal block at 0x00000198E01B08E0, 16 bytes long.
 Data: <                > F8 18 1B E0 98 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000198E01B1560, 16 bytes long.
 Data: <                > D0 18 1B E0 98 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000198E01B0700, 16 bytes long.
 Data: <                > A8 18 1B E0 98 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000198E01B1240, 16 bytes long.
 Data: <                > 80 18 1B E0 98 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000198E01AC6B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{288} normal block at 0x00000198E01B09D0, 16 bytes long.
 Data: <H               > 48 C0 1A E0 98 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000198E01A99B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{286} normal block at 0x00000198E01B0BB0, 16 bytes long.
 Data: <                > 20 C0 1A E0 98 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000198E01B1380, 16 bytes long.
 Data: <                > F8 BF 1A E0 98 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000198E01B0B10, 16 bytes long.
 Data: <                > D0 BF 1A E0 98 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000198E01B0980, 16 bytes long.
 Data: <                > A8 BF 1A E0 98 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000198E01B0890, 16 bytes long.
 Data: <                > 80 BF 1A E0 98 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000198E01B1330, 16 bytes long.
 Data: <X               > 58 BF 1A E0 98 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000198E01A9F50, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{278} normal block at 0x00000198E01B0C00, 16 bytes long.
 Data: <0               > 30 BF 1A E0 98 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000198E01ABF30, 320 bytes long.
 Data: <        P       > 00 0C 1B E0 98 01 00 00 50 9F 1A E0 98 01 00 00 
{276} normal block at 0x00000198E01B0AC0, 16 bytes long.
 Data: <`               > 60 18 1B E0 98 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000198E01B10B0, 16 bytes long.
 Data: <8               > 38 18 1B E0 98 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000198E01A9710, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{273} normal block at 0x00000198E01B12E0, 16 bytes long.
 Data: <                > 10 18 1B E0 98 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000198E01A9E90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{271} normal block at 0x00000198E01B0E80, 16 bytes long.
 Data: <X               > 58 17 1B E0 98 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000198E01B1060, 16 bytes long.
 Data: <0               > 30 17 1B E0 98 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000198E01B0840, 16 bytes long.
 Data: <                > 08 17 1B E0 98 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000198E01B14C0, 16 bytes long.
 Data: <                > E0 16 1B E0 98 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000198E01B06B0, 16 bytes long.
 Data: <                > B8 16 1B E0 98 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000198E01B11A0, 16 bytes long.
 Data: <                > 90 16 1B E0 98 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000198E01B1150, 16 bytes long.
 Data: <                > A0 C3 1A E0 98 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000198E01AC3A0, 40 bytes long.
 Data: <P       `       > 50 11 1B E0 98 01 00 00 60 C4 19 E0 98 01 00 00 
{262} normal block at 0x00000198E01B1420, 16 bytes long.
 Data: <p               > 70 16 1B E0 98 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000198E01B13D0, 16 bytes long.
 Data: <H               > 48 16 1B E0 98 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000198E01A9E30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{259} normal block at 0x00000198E01B15B0, 16 bytes long.
 Data: <                > 20 16 1B E0 98 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000198E01B1620, 992 bytes long.
 Data: <        0       > B0 15 1B E0 98 01 00 00 30 9E 1A E0 98 01 00 00 
{94} normal block at 0x00000198E01A9A70, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{93} normal block at 0x00000198E019B4D0, 16 bytes long.
 Data: <                > 90 C7 1A E0 98 01 00 00 00 00 00 00 00 00 00 00 
{92} normal block at 0x00000198E01AC790, 40 bytes long.
 Data: <        p       > D0 B4 19 E0 98 01 00 00 70 9A 1A E0 98 01 00 00 
{71} normal block at 0x00000198E019B430, 16 bytes long.
 Data: <   %            > 80 EA B2 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000198E019B3E0, 16 bytes long.
 Data: <@  %            > 40 E9 B2 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000198E019BF20, 16 bytes long.
 Data: < W %            > F8 57 AF 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000198E019BD40, 16 bytes long.
 Data: < W %            > D8 57 AF 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000198E019BED0, 16 bytes long.
 Data: <P  %            > 50 04 AF 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000198E019B340, 16 bytes long.
 Data: <0  %            > 30 04 AF 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000198E019C1F0, 16 bytes long.
 Data: <   %            > E0 02 AF 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000198E019BCF0, 16 bytes long.
 Data: <   %            > 10 04 AF 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000198E019BE80, 16 bytes long.
 Data: <p  %            > 70 04 AF 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000198E019B390, 16 bytes long.
 Data: <   %            > 18 C0 AD 25 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>