Task 38610768

Name	hif2a_A30_A21_r0_5-QUICO_ATM_GAFF2_NAGL_hif2a-5-6-RND5496_1
Workunit	31563455
Created	15 Apr 2026, 12:54:12 UTC
Sent	15 Apr 2026, 12:54:20 UTC
Report deadline	20 Apr 2026, 12:54:20 UTC
Received	15 Apr 2026, 17:06:03 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	639933
Run time	3 hours 44 min 43 sec
CPU time	3 hours 29 min 2 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	16,204.33 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	438.57 MB
Peak swap size	6.50 GB
Peak disk usage	2.90 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
15:01:57 (19136): wrapper (7.9.26016): starting
15:01:57 (19136): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A21_0.pdb
QB_A30_A21_0.xml
QB_A30_A21.inpcrd
QB_A30_A21_input.yaml
QB_A30_A21.pdb
QB_A30_A21.prmtop
QB_A30_A21_sys.xml
run.bat
run.sh
15:01:58 (19136): Library/usr/bin/tar.exe exited; CPU time 0.015625
15:01:58 (19136): 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\20\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\20\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) : {3835193} normal block at 0x0000021D9487D1A0, 8 bytes long.
 Data: <        > 00 00 7F 94 1D 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833946} normal block at 0x0000021D9486D570, 1080 bytes long.
 Data: <                > 94 03 00 00 CD CD CD CD C4 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x0000021D94870BE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
15:11:27 (16648): wrapper (7.9.26016): starting
15:11:27 (16648): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\20\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1545} normal block at 0x0000022517FB5510, 8 bytes long.
 Data: <    %   > 00 00 A8 19 25 02 00 00 
..\lib\diagnostics_win.cpp(417) : {298} normal block at 0x0000022517FB6670, 1080 bytes long.
 Data: <                > 94 08 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
15:22:44 (10824): wrapper (7.9.26016): starting
15:22:44 (10824): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\20\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
19:05:19 (10824): C:/Windows/system32/cmd.exe exited; CPU time 12542.062500
19:05:19 (10824): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 193529507 bytes.
Dumping objects ->
{1620} normal block at 0x000001F89F074A40, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1609} normal block at 0x000001F89F074880, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1598} normal block at 0x000001F89F074650, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1587} normal block at 0x000001F89F074420, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1576} normal block at 0x000001F89F074570, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1545} normal block at 0x000001F89F060000, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1534} normal block at 0x000001F89F05B390, 102 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) : {1531} normal block at 0x000001F89F075D30, 8 bytes long.
 Data: <  i     > 00 00 69 9F F8 01 00 00 
{907} normal block at 0x000001F89F05FBC0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{299} normal block at 0x000001F89F075F10, 8 bytes long.
 Data: < c      > A0 63 07 9F F8 01 00 00 
{290} normal block at 0x000001F89F05F0B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{289} normal block at 0x000001F89F075CE0, 16 bytes long.
 Data: < b              > A8 62 07 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F89F075150, 16 bytes long.
 Data: < b              > 80 62 07 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F89F071210, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{286} normal block at 0x000001F89F0751A0, 16 bytes long.
 Data: <Xb              > 58 62 07 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F89F075C90, 16 bytes long.
 Data: <0b              > 30 62 07 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F89F075A60, 16 bytes long.
 Data: < b              > 08 62 07 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F89F0759C0, 16 bytes long.
 Data: < a              > E0 61 07 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F89F074730, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{281} normal block at 0x000001F89F075560, 16 bytes long.
 Data: <(               > 28 B3 05 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001F89F071390, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{279} normal block at 0x000001F89F075A10, 16 bytes long.
 Data: <                > 00 B3 05 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F89F0757E0, 16 bytes long.
 Data: <                > D8 B2 05 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F89F075380, 16 bytes long.
 Data: <                > B0 B2 05 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F89F075C40, 16 bytes long.
 Data: <                > 88 B2 05 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F89F075E20, 16 bytes long.
 Data: <`               > 60 B2 05 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F89F075100, 16 bytes long.
 Data: <8               > 38 B2 05 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F89F070F10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{271} normal block at 0x000001F89F075790, 16 bytes long.
 Data: <                > 10 B2 05 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F89F05B210, 320 bytes long.
 Data: < W              > 90 57 07 9F F8 01 00 00 10 0F 07 9F F8 01 00 00 
{269} normal block at 0x000001F89F075BF0, 16 bytes long.
 Data: < a              > C0 61 07 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F89F075830, 16 bytes long.
 Data: < a              > 98 61 07 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F89F0706D0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{266} normal block at 0x000001F89F075510, 16 bytes long.
 Data: <pa              > 70 61 07 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F89F070730, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{264} normal block at 0x000001F89F0754C0, 16 bytes long.
 Data: < `              > B8 60 07 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F89F0758D0, 16 bytes long.
 Data: < `              > 90 60 07 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F89F075330, 16 bytes long.
 Data: <h`              > 68 60 07 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F89F075010, 16 bytes long.
 Data: <@`              > 40 60 07 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001F89F075470, 16 bytes long.
 Data: < `              > 18 60 07 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F89F075650, 16 bytes long.
 Data: < _              > F0 5F 07 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001F89F0751F0, 16 bytes long.
 Data: <`I              > 60 49 07 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F89F074960, 40 bytes long.
 Data: < Q              > F0 51 07 9F F8 01 00 00 00 00 06 9F F8 01 00 00 
{255} normal block at 0x000001F89F0756F0, 16 bytes long.
 Data: < _              > D0 5F 07 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001F89F075BA0, 16 bytes long.
 Data: < _              > A8 5F 07 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001F89F070B50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{252} normal block at 0x000001F89F075EC0, 16 bytes long.
 Data: < _              > 80 5F 07 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001F89F075F80, 992 bytes long.
 Data: < ^      P       > C0 5E 07 9F F8 01 00 00 50 0B 07 9F F8 01 00 00 
{87} normal block at 0x000001F89F070910, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{86} normal block at 0x000001F89F06D380, 16 bytes long.
 Data: <                > F0 C4 05 9F F8 01 00 00 00 00 00 00 00 00 00 00 
{85} normal block at 0x000001F89F05C4F0, 40 bytes long.
 Data: <                > 80 D3 06 9F F8 01 00 00 10 09 07 9F F8 01 00 00 
{64} normal block at 0x000001F89F06CF20, 16 bytes long.
 Data: <   ,            > 80 EA DC 2C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F89F06DA10, 16 bytes long.
 Data: <@  ,            > 40 E9 DC 2C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F89F06DA60, 16 bytes long.
 Data: < W ,            > F8 57 D9 2C F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F89F06D420, 16 bytes long.
 Data: < W ,            > D8 57 D9 2C F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F89F06D290, 16 bytes long.
 Data: <P  ,            > 50 04 D9 2C F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F89F06CED0, 16 bytes long.
 Data: <0  ,            > 30 04 D9 2C F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F89F06D920, 16 bytes long.
 Data: <   ,            > E0 02 D9 2C F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F89F06D880, 16 bytes long.
 Data: <   ,            > 10 04 D9 2C F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001F89F06CE80, 16 bytes long.
 Data: <p  ,            > 70 04 D9 2C F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001F89F06CFC0, 16 bytes long.
 Data: <   ,            > 18 C0 D7 2C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>