Task 38642741

Name	shp2_A20_A15_r0_3-QUICO_ATM_GAFF2_NAGL_shp2-4-6-RND6183_0
Workunit	31589405
Created	6 May 2026, 20:53:37 UTC
Sent	6 May 2026, 20:53:39 UTC
Report deadline	11 May 2026, 20:53:39 UTC
Received	8 May 2026, 11:26:36 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	622623
Run time	18 hours 4 min 39 sec
CPU time	17 hours 44 min 23 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	4,703.63 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	867.19 MB
Peak swap size	5.48 GB
Peak disk usage	3.77 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
00:07:34 (35148): wrapper (7.9.26016): starting
00:07:34 (35148): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A15_0.pdb
QB_A20_A15_0.xml
QB_A20_A15.inpcrd
QB_A20_A15_input.yaml
QB_A20_A15.pdb
QB_A20_A15.prmtop
QB_A20_A15_sys.xml
run.bat
run.sh
00:07:41 (35148): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:07:41 (35148): 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 'B:\Boinc\Boinc-data\slots\9\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 'B:\Boinc\Boinc-data\slots\9\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) : {3835191} normal block at 0x000002D3E2A07360, 8 bytes long.
 Data: <        > 00 00 9E E2 D3 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x000002D3E456EA30, 1080 bytes long.
 Data: <        ,       > C0 84 00 00 CD CD CD CD 2C 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002D3E2A10B70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
00:00:01 (36008): wrapper (7.9.26016): starting
00:00:01 (36008): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file B:\Boinc\Boinc-data\slots\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
04:26:02 (36008): C:/Windows/system32/cmd.exe exited; CPU time 15851.953125
04:26:02 (36008): called boinc_finish(0)
0 bytes in 0 Free Blocks.
522 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: 269712685 bytes.
Dumping objects ->
{1629} normal block at 0x0000029D85E0D910, 48 bytes long.
 Data: <PATH=B:\Boinc\Bo> 50 41 54 48 3D 42 3A 5C 42 6F 69 6E 63 5C 42 6F 
{1618} normal block at 0x0000029D85E0DD70, 48 bytes long.
 Data: <HOME=B:\Boinc\Bo> 48 4F 4D 45 3D 42 3A 5C 42 6F 69 6E 63 5C 42 6F 
{1607} normal block at 0x0000029D85E0C470, 32 bytes long.
 Data: <TMP=B:\Boinc\Boi> 54 4D 50 3D 42 3A 5C 42 6F 69 6E 63 5C 42 6F 69 
{1596} normal block at 0x0000029D85E0DD00, 48 bytes long.
 Data: <TEMP=B:\Boinc\Bo> 54 45 4D 50 3D 42 3A 5C 42 6F 69 6E 63 5C 42 6F 
{1585} normal block at 0x0000029D85E0DDE0, 48 bytes long.
 Data: <TMPDIR=B:\Boinc\> 54 4D 50 44 49 52 3D 42 3A 5C 42 6F 69 6E 63 5C 
{1554} normal block at 0x0000029D85DFAFF0, 64 bytes long.
 Data: <PATH=B:\Boinc\Bo> 50 41 54 48 3D 42 3A 5C 42 6F 69 6E 63 5C 42 6F 
{1543} normal block at 0x0000029D85E0D2C0, 141 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) : {1540} normal block at 0x0000029D85E12060, 8 bytes long.
 Data: <  w     > 00 00 77 87 9D 02 00 00 
{914} normal block at 0x0000029D85E0D1F0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{302} normal block at 0x0000029D85E11F70, 8 bytes long.
 Data: < B      > B0 42 E1 85 9D 02 00 00 
{293} normal block at 0x0000029D85DF6160, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000029D85E12A10, 16 bytes long.
 Data: < A              > B8 41 E1 85 9D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029D85E12470, 16 bytes long.
 Data: < A              > 90 41 E1 85 9D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029D85E0C350, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000029D85E12880, 16 bytes long.
 Data: <hA              > 68 41 E1 85 9D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029D85E122E0, 16 bytes long.
 Data: <@A              > 40 41 E1 85 9D 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000029D85E123D0, 16 bytes long.
 Data: < A              > 18 41 E1 85 9D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000029D85E12970, 16 bytes long.
 Data: < @              > F0 40 E1 85 9D 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029D85E0DF30, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000029D85E12380, 16 bytes long.
 Data: < `              > F8 60 DF 85 9D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029D85E0C7D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000029D85E11D90, 16 bytes long.
 Data: < `              > D0 60 DF 85 9D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029D85E11F20, 16 bytes long.
 Data: < `              > A8 60 DF 85 9D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000029D85E12830, 16 bytes long.
 Data: < `              > 80 60 DF 85 9D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029D85E121F0, 16 bytes long.
 Data: <X`              > 58 60 DF 85 9D 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000029D85E12740, 16 bytes long.
 Data: <0`              > 30 60 DF 85 9D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029D85E11ED0, 16 bytes long.
 Data: < `              > 08 60 DF 85 9D 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029D85E0BF30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000029D85E127E0, 16 bytes long.
 Data: < _              > E0 5F DF 85 9D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029D85DF5FE0, 320 bytes long.
 Data: < '      0       > E0 27 E1 85 9D 02 00 00 30 BF E0 85 9D 02 00 00 
{272} normal block at 0x0000029D85E12510, 16 bytes long.
 Data: < @              > D0 40 E1 85 9D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029D85E11E80, 16 bytes long.
 Data: < @              > A8 40 E1 85 9D 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029D85E0C230, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000029D85E12100, 16 bytes long.
 Data: < @              > 80 40 E1 85 9D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029D85E0BBD0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000029D85E11FC0, 16 bytes long.
 Data: < ?              > C8 3F E1 85 9D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000029D85E12920, 16 bytes long.
 Data: < ?              > A0 3F E1 85 9D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029D85E126F0, 16 bytes long.
 Data: <x?              > 78 3F E1 85 9D 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029D85E12420, 16 bytes long.
 Data: <P?              > 50 3F E1 85 9D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000029D85E120B0, 16 bytes long.
 Data: <(?              > 28 3F E1 85 9D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029D85E126A0, 16 bytes long.
 Data: < ?              > 00 3F E1 85 9D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000029D85E12010, 16 bytes long.
 Data: <                > B0 DB E0 85 9D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029D85E0DBB0, 40 bytes long.
 Data: <                > 10 20 E1 85 9D 02 00 00 F0 AF DF 85 9D 02 00 00 
{258} normal block at 0x0000029D85E12560, 16 bytes long.
 Data: < >              > E0 3E E1 85 9D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000029D85E11E30, 16 bytes long.
 Data: < >              > B8 3E E1 85 9D 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000029D85E0C6B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000029D85E11D40, 16 bytes long.
 Data: < >              > 90 3E E1 85 9D 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000029D85E13E90, 992 bytes long.
 Data: <@               > 40 1D E1 85 9D 02 00 00 B0 C6 E0 85 9D 02 00 00 
{90} normal block at 0x0000029D85E0BFF0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x0000029D85E06FF0, 16 bytes long.
 Data: <                > 90 DC E0 85 9D 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x0000029D85E0DC90, 40 bytes long.
 Data: < o              > F0 6F E0 85 9D 02 00 00 F0 BF E0 85 9D 02 00 00 
{67} normal block at 0x0000029D85E070E0, 16 bytes long.
 Data: <                > 80 EA FD 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029D85E06CD0, 16 bytes long.
 Data: <@               > 40 E9 FD 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029D85E06DC0, 16 bytes long.
 Data: < W              > F8 57 FA 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029D85E06E60, 16 bytes long.
 Data: < W              > D8 57 FA 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029D85E07400, 16 bytes long.
 Data: <P               > 50 04 FA 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000029D85E07540, 16 bytes long.
 Data: <0               > 30 04 FA 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000029D85E07950, 16 bytes long.
 Data: <                > E0 02 FA 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000029D85E07450, 16 bytes long.
 Data: <                > 10 04 FA 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000029D85E06FA0, 16 bytes long.
 Data: <p               > 70 04 FA 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000029D85E06D20, 16 bytes long.
 Data: <                > 18 C0 F8 0C F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>