Task 38608396

Name	hif2a_A01_A37_r0_1-QUICO_ATM_GAFF2_NAGL_hif2a-1-6-RND7645_4
Workunit	31561543
Created	14 Apr 2026, 15:53:40 UTC
Sent	14 Apr 2026, 15:53:57 UTC
Report deadline	19 Apr 2026, 15:53:57 UTC
Received	17 Apr 2026, 12:20:17 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	535578
Run time	6 hours 20 min 51 sec
CPU time	5 hours 49 min 58 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	3,942.84 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	391.59 MB
Peak swap size	4.89 GB
Peak disk usage	2.90 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
14:02:00 (18512): wrapper (7.9.26016): starting
14:02:00 (18512): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A37_0.pdb
QB_A01_A37_0.xml
QB_A01_A37.inpcrd
QB_A01_A37_input.yaml
QB_A01_A37.pdb
QB_A01_A37.prmtop
QB_A01_A37_sys.xml
run.bat
run.sh
14:02:01 (18512): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:02:01 (18512): 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 'G:\Settings\BOINC\slots\13\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 'G:\Settings\BOINC\slots\13\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.
10:09:36 (27592): wrapper (7.9.26016): starting
10:09:36 (27592): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file G:\Settings\BOINC\slots\13\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
13:19:23 (27592): C:/Windows/system32/cmd.exe exited; CPU time 10563.781250
13:19:23 (27592): called boinc_finish(0)
0 bytes in 0 Free Blocks.
358 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: 226762463 bytes.
Dumping objects ->
{1624} normal block at 0x0000028679653520, 48 bytes long.
 Data: <PATH=G:\Settings> 50 41 54 48 3D 47 3A 5C 53 65 74 74 69 6E 67 73 
{1613} normal block at 0x00000286796517D0, 32 bytes long.
 Data: <HOME=G:\Settings> 48 4F 4D 45 3D 47 3A 5C 53 65 74 74 69 6E 67 73 
{1602} normal block at 0x0000028679651590, 32 bytes long.
 Data: <TMP=G:\Settings\> 54 4D 50 3D 47 3A 5C 53 65 74 74 69 6E 67 73 5C 
{1591} normal block at 0x0000028679651770, 32 bytes long.
 Data: <TEMP=G:\Settings> 54 45 4D 50 3D 47 3A 5C 53 65 74 74 69 6E 67 73 
{1580} normal block at 0x0000028679653050, 48 bytes long.
 Data: <TMPDIR=G:\Settin> 54 4D 50 44 49 52 3D 47 3A 5C 53 65 74 74 69 6E 
{1549} normal block at 0x00000286796531A0, 48 bytes long.
 Data: <PATH=G:\Settings> 50 41 54 48 3D 47 3A 5C 53 65 74 74 69 6E 67 73 
{1538} normal block at 0x0000028679642540, 83 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) : {1535} normal block at 0x0000028679657E30, 8 bytes long.
 Data: <   y    > 00 00 C1 79 86 02 00 00 
{916} normal block at 0x00000286796431A0, 83 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{312} normal block at 0x0000028679656FD0, 8 bytes long.
 Data: < ~ey    > F0 7E 65 79 86 02 00 00 
{303} normal block at 0x0000028679643230, 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 0x0000028679657520, 16 bytes long.
 Data: <X+ey            > 58 2B 65 79 86 02 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x0000028679657110, 16 bytes long.
 Data: <0+ey            > 30 2B 65 79 86 02 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x0000028679650C90, 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 0x0000028679657DE0, 16 bytes long.
 Data: < +ey            > 08 2B 65 79 86 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000028679657D90, 16 bytes long.
 Data: < *ey            > E0 2A 65 79 86 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000028679657CA0, 16 bytes long.
 Data: < *ey            > B8 2A 65 79 86 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000286796579D0, 16 bytes long.
 Data: < *ey            > 90 2A 65 79 86 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000028679653600, 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 0x00000286796574D0, 16 bytes long.
 Data: <h dy            > 68 08 64 79 86 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000028679650B70, 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 0x0000028679657980, 16 bytes long.
 Data: <@ dy            > 40 08 64 79 86 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000028679657160, 16 bytes long.
 Data: <  dy            > 18 08 64 79 86 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000028679657B60, 16 bytes long.
 Data: <  dy            > F0 07 64 79 86 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000028679657D40, 16 bytes long.
 Data: <  dy            > C8 07 64 79 86 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000028679657A70, 16 bytes long.
 Data: <  dy            > A0 07 64 79 86 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000028679657CF0, 16 bytes long.
 Data: <x dy            > 78 07 64 79 86 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000028679651170, 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 0x0000028679656F80, 16 bytes long.
 Data: <P dy            > 50 07 64 79 86 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000028679640750, 320 bytes long.
 Data: < oey    p ey    > 80 6F 65 79 86 02 00 00 70 11 65 79 86 02 00 00 
{282} normal block at 0x0000028679657700, 16 bytes long.
 Data: <p*ey            > 70 2A 65 79 86 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000028679657BB0, 16 bytes long.
 Data: <H*ey            > 48 2A 65 79 86 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000028679650E70, 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 0x00000286796577F0, 16 bytes long.
 Data: < *ey            > 20 2A 65 79 86 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000028679650E10, 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 0x00000286796570C0, 16 bytes long.
 Data: <h)ey            > 68 29 65 79 86 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000028679657200, 16 bytes long.
 Data: <@)ey            > 40 29 65 79 86 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000028679657890, 16 bytes long.
 Data: < )ey            > 18 29 65 79 86 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000286796576B0, 16 bytes long.
 Data: < (ey            > F0 28 65 79 86 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000286796575C0, 16 bytes long.
 Data: < (ey            > C8 28 65 79 86 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000028679657340, 16 bytes long.
 Data: < (ey            > A0 28 65 79 86 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000286796572F0, 16 bytes long.
 Data: < 4ey            > B0 34 65 79 86 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000286796534B0, 40 bytes long.
 Data: < rey     1ey    > F0 72 65 79 86 02 00 00 A0 31 65 79 86 02 00 00 
{268} normal block at 0x0000028679657C50, 16 bytes long.
 Data: < (ey            > 80 28 65 79 86 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000028679657C00, 16 bytes long.
 Data: <X(ey            > 58 28 65 79 86 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000028679651110, 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 0x0000028679657660, 16 bytes long.
 Data: <0(ey            > 30 28 65 79 86 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000028679652830, 992 bytes long.
 Data: <`vey      ey    > 60 76 65 79 86 02 00 00 10 11 65 79 86 02 00 00 
{100} normal block at 0x0000028679651410, 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 0x000002867964C070, 16 bytes long.
 Data: <`3ey            > 60 33 65 79 86 02 00 00 00 00 00 00 00 00 00 00 
{98} normal block at 0x0000028679653360, 40 bytes long.
 Data: <p dy      ey    > 70 C0 64 79 86 02 00 00 10 14 65 79 86 02 00 00 
{77} normal block at 0x000002867964BE40, 16 bytes long.
 Data: <                > 80 EA FD 0E F6 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000002867964B9E0, 16 bytes long.
 Data: <@               > 40 E9 FD 0E F6 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000002867964BF80, 16 bytes long.
 Data: < W              > F8 57 FA 0E F6 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000002867964BD00, 16 bytes long.
 Data: < W              > D8 57 FA 0E F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002867964BBC0, 16 bytes long.
 Data: <P               > 50 04 FA 0E F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002867964BDF0, 16 bytes long.
 Data: <0               > 30 04 FA 0E F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002867964BAD0, 16 bytes long.
 Data: <                > E0 02 FA 0E F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002867964B940, 16 bytes long.
 Data: <                > 10 04 FA 0E F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002867964B710, 16 bytes long.
 Data: <p               > 70 04 FA 0E F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002867964C480, 16 bytes long.
 Data: <                > 18 C0 F8 0E F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>