Task 38621170

Name	hif2a_A39_A30_r0_3-QUICO_ATM_GAFF2_NAGL_hif2a-2-6-RND1495_1
Workunit	31562719
Created	20 Apr 2026, 2:17:55 UTC
Sent	20 Apr 2026, 2:17:57 UTC
Report deadline	25 Apr 2026, 2:17:57 UTC
Received	20 Apr 2026, 20:23:58 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	627914
Run time	2 hours 2 min 17 sec
CPU time	2 hours 2 min 17 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	84,059.67 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	474.50 MB
Peak swap size	12.76 GB
Peak disk usage	3.46 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
09:02:16 (1040): wrapper (7.9.26016): starting
09:02:16 (1040): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A39_A30_0.pdb
QB_A39_A30_0.xml
QB_A39_A30.inpcrd
QB_A39_A30_input.yaml
QB_A39_A30.pdb
QB_A39_A30.prmtop
QB_A39_A30_sys.xml
run.bat
run.sh
09:02:17 (1040): Library/usr/bin/tar.exe exited; CPU time 0.015625
09:02:17 (1040): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: Retrying (Retry(total=4, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ConnectTimeoutError(<pip._vendor.urllib3.connection.HTTPSConnection object at 0x00000284A4683E50>, 'Connection to pypi.org timed out. (connect timeout=15)')': /simple/pyaml/
WARNING: Retrying (Retry(total=3, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ConnectTimeoutError(<pip._vendor.urllib3.connection.HTTPSConnection object at 0x00000284A468C790>, 'Connection to pypi.org timed out. (connect timeout=15)')': /simple/pyaml/
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\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: Retrying (Retry(total=4, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ConnectTimeoutError(<pip._vendor.urllib3.connection.HTTPSConnection object at 0x00000238ADF993D0>, 'Connection to pypi.org timed out. (connect timeout=15)')': /simple/atom-openmm/
WARNING: Retrying (Retry(total=3, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ConnectTimeoutError(<pip._vendor.urllib3.connection.HTTPSConnection object at 0x00000238ADF9AC10>, 'Connection to pypi.org timed out. (connect timeout=15)')': /simple/atom-openmm/
  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\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.
10:25:45 (31564): wrapper (7.9.26016): starting
10:25:45 (31564): 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\13\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1873} normal block at 0x000001E50E2C5CB0, 8 bytes long.
 Data: <  i     > 00 00 69 0E E5 01 00 00 
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x000001E50E2C7090, 1080 bytes long.
 Data: <LR              > 4C 52 00 00 CD CD CD CD A0 01 00 00 00 00 00 00 
Object dump complete.
10:40:30 (3624): wrapper (7.9.26016): starting
10:40:30 (3624): 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\13\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1873} normal block at 0x0000013CA69C6AF0, 8 bytes long.
 Data: <    <   > 00 00 98 A6 3C 01 00 00 
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x0000013CA69C77F0, 1080 bytes long.
 Data: < Z              > D4 5A 00 00 CD CD CD CD B0 00 00 00 00 00 00 00 
Object dump complete.
10:48:55 (37340): wrapper (7.9.26016): starting
10:48:55 (37340): 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\13\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1873} normal block at 0x000001C3CC8F6100, 8 bytes long.
 Data: <        > 00 00 E5 CC C3 01 00 00 
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x000001C3CC8F6A90, 1080 bytes long.
 Data: <                > CC AE 00 00 CD CD CD CD B0 00 00 00 00 00 00 00 
Object dump complete.
11:05:43 (37256): wrapper (7.9.26016): starting
11:05:43 (37256): 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\13\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1873} normal block at 0x000001BA538C80B0, 8 bytes long.
 Data: <   S    > 00 00 CC 53 BA 01 00 00 
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x000001BA538C8590, 1080 bytes long.
 Data: <                > 00 AF 00 00 CD CD CD CD C4 01 00 00 00 00 00 00 
Object dump complete.
12:57:01 (2076): wrapper (7.9.26016): starting
12:57:01 (2076): 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\13\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1873} normal block at 0x0000019DC8386140, 8 bytes long.
 Data: <        > 00 00 EA C9 9D 01 00 00 
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x0000019DC8386E90, 1080 bytes long.
 Data: <d`              > 64 60 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
Object dump complete.
13:13:57 (44164): wrapper (7.9.26016): starting
13:13:57 (44164): 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\13\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1873} normal block at 0x000002DBAB775800, 8 bytes long.
 Data: <        > 00 00 D3 AB DB 02 00 00 
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x000002DBAB776820, 1080 bytes long.
 Data: <                > 18 8D 00 00 CD CD CD CD B4 01 00 00 00 00 00 00 
Object dump complete.
13:30:03 (20792): wrapper (7.9.26016): starting
13:30:03 (20792): 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\13\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1873} normal block at 0x000002062B0A6A00, 8 bytes long.
 Data: <   ,    > 00 00 A7 2C 06 02 00 00 
..\lib\diagnostics_win.cpp(417) : {309} normal block at 0x000002062B0A6E90, 1080 bytes long.
 Data: < @              > 04 40 00 00 CD CD CD CD 94 01 00 00 00 00 00 00 
Object dump complete.
15:54:35 (8104): wrapper (7.9.26016): starting
15:54:35 (8104): 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\13\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
16:23:32 (8104): C:/Windows/system32/cmd.exe exited; CPU time 1782.140625
16:23:32 (8104): 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: 39088211 bytes.
Dumping objects ->
{1962} normal block at 0x000001F3B3E560D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1951} normal block at 0x000001F3B3E55AB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1940} normal block at 0x000001F3B3E559D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1929} normal block at 0x000001F3B3E56060, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1918} normal block at 0x000001F3B3E55F10, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1887} normal block at 0x000001F3B3E411F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1876} normal block at 0x000001F3B3E40D90, 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) : {1873} normal block at 0x000001F3B3E575E0, 8 bytes long.
 Data: <  /     > 00 00 2F B4 F3 01 00 00 
{1068} normal block at 0x000001F3B3E42270, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{310} normal block at 0x000001F3B3E57540, 8 bytes long.
 Data: <        > 00 86 E5 B3 F3 01 00 00 
{301} normal block at 0x000001F3B3E44280, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{300} normal block at 0x000001F3B3E57900, 16 bytes long.
 Data: <                > 08 85 E5 B3 F3 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001F3B3E57810, 16 bytes long.
 Data: <                > E0 84 E5 B3 F3 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001F3B3E513E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{297} normal block at 0x000001F3B3E57DB0, 16 bytes long.
 Data: <                > B8 84 E5 B3 F3 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001F3B3E57E50, 16 bytes long.
 Data: <                > 90 84 E5 B3 F3 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001F3B3E57C70, 16 bytes long.
 Data: <h               > 68 84 E5 B3 F3 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001F3B3E57CC0, 16 bytes long.
 Data: <@               > 40 84 E5 B3 F3 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001F3B3E55EA0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{292} normal block at 0x000001F3B3E57590, 16 bytes long.
 Data: < &              > 88 26 E4 B3 F3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001F3B3E51860, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{290} normal block at 0x000001F3B3E574A0, 16 bytes long.
 Data: <`&              > 60 26 E4 B3 F3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001F3B3E57C20, 16 bytes long.
 Data: <8&              > 38 26 E4 B3 F3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F3B3E578B0, 16 bytes long.
 Data: < &              > 10 26 E4 B3 F3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F3B3E577C0, 16 bytes long.
 Data: < %              > E8 25 E4 B3 F3 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F3B3E57400, 16 bytes long.
 Data: < %              > C0 25 E4 B3 F3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F3B3E58170, 16 bytes long.
 Data: < %              > 98 25 E4 B3 F3 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001F3B3E51CE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{282} normal block at 0x000001F3B3E57BD0, 16 bytes long.
 Data: <p%              > 70 25 E4 B3 F3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001F3B3E42570, 320 bytes long.
 Data: < {              > D0 7B E5 B3 F3 01 00 00 E0 1C E5 B3 F3 01 00 00 
{280} normal block at 0x000001F3B3E57FE0, 16 bytes long.
 Data: <                > 20 84 E5 B3 F3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F3B3E57720, 16 bytes long.
 Data: <                > F8 83 E5 B3 F3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F3B3E51AA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{277} normal block at 0x000001F3B3E57360, 16 bytes long.
 Data: <                > D0 83 E5 B3 F3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F3B3E51560, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{275} normal block at 0x000001F3B3E57B80, 16 bytes long.
 Data: <                > 18 83 E5 B3 F3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F3B3E573B0, 16 bytes long.
 Data: <                > F0 82 E5 B3 F3 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001F3B3E57D60, 16 bytes long.
 Data: <                > C8 82 E5 B3 F3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F3B3E579A0, 16 bytes long.
 Data: <                > A0 82 E5 B3 F3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001F3B3E57B30, 16 bytes long.
 Data: <x               > 78 82 E5 B3 F3 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F3B3E574F0, 16 bytes long.
 Data: <P               > 50 82 E5 B3 F3 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001F3B3E57A90, 16 bytes long.
 Data: <0^              > 30 5E E5 B3 F3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F3B3E55E30, 40 bytes long.
 Data: < z              > 90 7A E5 B3 F3 01 00 00 F0 11 E4 B3 F3 01 00 00 
{266} normal block at 0x000001F3B3E57310, 16 bytes long.
 Data: <0               > 30 82 E5 B3 F3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F3B3E57450, 16 bytes long.
 Data: <                > 08 82 E5 B3 F3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F3B3E515C0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{263} normal block at 0x000001F3B3E57A40, 16 bytes long.
 Data: <                > E0 81 E5 B3 F3 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F3B3E581E0, 992 bytes long.
 Data: <@z              > 40 7A E5 B3 F3 01 00 00 C0 15 E5 B3 F3 01 00 00 
{98} normal block at 0x000001F3B3E51200, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{97} normal block at 0x000001F3B3E4ED30, 16 bytes long.
 Data: < ]              > C0 5D E5 B3 F3 01 00 00 00 00 00 00 00 00 00 00 
{96} normal block at 0x000001F3B3E55DC0, 40 bytes long.
 Data: <0               > 30 ED E4 B3 F3 01 00 00 00 12 E5 B3 F3 01 00 00 
{75} normal block at 0x000001F3B3E4F9B0, 16 bytes long.
 Data: <  Kr            > 80 EA 4B 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001F3B3E4F960, 16 bytes long.
 Data: <@ Kr            > 40 E9 4B 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001F3B3E4F910, 16 bytes long.
 Data: < WHr            > F8 57 48 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001F3B3E4F8C0, 16 bytes long.
 Data: < WHr            > D8 57 48 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001F3B3E4F0A0, 16 bytes long.
 Data: <P Hr            > 50 04 48 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001F3B3E4F320, 16 bytes long.
 Data: <0 Hr            > 30 04 48 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001F3B3E4EF60, 16 bytes long.
 Data: <  Hr            > E0 02 48 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001F3B3E4F870, 16 bytes long.
 Data: <  Hr            > 10 04 48 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001F3B3E4F730, 16 bytes long.
 Data: <p Hr            > 70 04 48 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001F3B3E4F3C0, 16 bytes long.
 Data: <  Fr            > 18 C0 46 72 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>