Task 38625864

Name	p38_2_A31_A33_r0_1-QUICO_ATM_GAFF2_NAGL_p38_2-2-6-RND5393_0
Workunit	31576000
Created	24 Apr 2026, 3:23:21 UTC
Sent	24 Apr 2026, 3:23:28 UTC
Report deadline	29 Apr 2026, 3:23:28 UTC
Received	24 Apr 2026, 23:57:30 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	602271
Run time	5 hours 57 min 17 sec
CPU time	5 hours 47 min 49 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	9,299.16 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	614.85 MB
Peak swap size	5.21 GB
Peak disk usage	3.11 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:37:35 (24912): wrapper (7.9.26016): starting
12:37:35 (24912): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A33_0.pdb
QB_A31_A33_0.xml
QB_A31_A33.inpcrd
QB_A31_A33_input.yaml
QB_A31_A33.pdb
QB_A31_A33.prmtop
QB_A31_A33_sys.xml
run.bat
run.sh
12:37:37 (24912): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:37:37 (24912): 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\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 'C:\ProgramData\BOINC\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) : {3835520} normal block at 0x0000018C21987960, 8 bytes long.
 Data: <   !    > 00 00 94 21 8C 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3834070} normal block at 0x0000018C219C29D0, 1080 bytes long.
 Data: <0^      D       > 30 5E 00 00 CD CD CD CD 44 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000018C219914D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
14:04:32 (44272): wrapper (7.9.26016): starting
14:04:32 (44272): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1758} normal block at 0x00000229DD692410, 8 bytes long.
 Data: <  b )   > 00 00 62 DD 29 02 00 00 
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x00000229DD694A70, 1080 bytes long.
 Data: <        D       > 90 12 00 00 CD CD CD CD 44 01 00 00 00 00 00 00 
Object dump complete.
06:00:01 (15356): wrapper (7.9.26016): starting
06:00:01 (15356): 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\9\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
08:54:43 (15356): C:/Windows/system32/cmd.exe exited; CPU time 10299.015625
08:54:43 (15356): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 183413180 bytes.
Dumping objects ->
{1846} normal block at 0x000001DC6B57EAA0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1835} normal block at 0x000001DC6B57EBF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1824} normal block at 0x000001DC6B57EB80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1813} normal block at 0x000001DC6B57E800, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1802} normal block at 0x000001DC6B57E640, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1771} normal block at 0x000001DC6B57E3B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {1758} normal block at 0x000001DC6B5831B0, 8 bytes long.
 Data: <   l    > 00 00 E7 6C DC 01 00 00 
{309} normal block at 0x000001DC6B582850, 8 bytes long.
 Data: <@PXk    > 40 50 58 6B DC 01 00 00 
{300} normal block at 0x000001DC6B56B460, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001DC6B583020, 16 bytes long.
 Data: <HOXk            > 48 4F 58 6B DC 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001DC6B582B70, 16 bytes long.
 Data: < OXk            > 20 4F 58 6B DC 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001DC6B57CCC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001DC6B5837A0, 16 bytes long.
 Data: < NXk            > F8 4E 58 6B DC 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001DC6B582B20, 16 bytes long.
 Data: < NXk            > D0 4E 58 6B DC 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001DC6B583660, 16 bytes long.
 Data: < NXk            > A8 4E 58 6B DC 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DC6B582FD0, 16 bytes long.
 Data: < NXk            > 80 4E 58 6B DC 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001DC6B57E950, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001DC6B582A30, 16 bytes long.
 Data: < eVk            > 18 65 56 6B DC 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DC6B57C7E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001DC6B582AD0, 16 bytes long.
 Data: < dVk            > F0 64 56 6B DC 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DC6B583610, 16 bytes long.
 Data: < dVk            > C8 64 56 6B DC 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DC6B583520, 16 bytes long.
 Data: < dVk            > A0 64 56 6B DC 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DC6B583390, 16 bytes long.
 Data: <xdVk            > 78 64 56 6B DC 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001DC6B5829E0, 16 bytes long.
 Data: <PdVk            > 50 64 56 6B DC 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DC6B582D00, 16 bytes long.
 Data: <(dVk            > 28 64 56 6B DC 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001DC6B57CC00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001DC6B583110, 16 bytes long.
 Data: < dVk            > 00 64 56 6B DC 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DC6B566400, 320 bytes long.
 Data: < 1Xk      Wk    > 10 31 58 6B DC 01 00 00 00 CC 57 6B DC 01 00 00 
{279} normal block at 0x000001DC6B582DF0, 16 bytes long.
 Data: <`NXk            > 60 4E 58 6B DC 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DC6B5832F0, 16 bytes long.
 Data: <8NXk            > 38 4E 58 6B DC 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DC6B57C300, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001DC6B583200, 16 bytes long.
 Data: < NXk            > 10 4E 58 6B DC 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DC6B57C180, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001DC6B582990, 16 bytes long.
 Data: <XMXk            > 58 4D 58 6B DC 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DC6B5834D0, 16 bytes long.
 Data: <0MXk            > 30 4D 58 6B DC 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001DC6B583750, 16 bytes long.
 Data: < MXk            > 08 4D 58 6B DC 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DC6B583430, 16 bytes long.
 Data: < LXk            > E0 4C 58 6B DC 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DC6B583250, 16 bytes long.
 Data: < LXk            > B8 4C 58 6B DC 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001DC6B582E90, 16 bytes long.
 Data: < LXk            > 90 4C 58 6B DC 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001DC6B582940, 16 bytes long.
 Data: <  Wk            > E0 E8 57 6B DC 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DC6B57E8E0, 40 bytes long.
 Data: <@)Xk      Wk    > 40 29 58 6B DC 01 00 00 B0 E3 57 6B DC 01 00 00 
{265} normal block at 0x000001DC6B5832A0, 16 bytes long.
 Data: <pLXk            > 70 4C 58 6B DC 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DC6B582E40, 16 bytes long.
 Data: <HLXk            > 48 4C 58 6B DC 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DC6B57CD20, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001DC6B5830C0, 16 bytes long.
 Data: < LXk            > 20 4C 58 6B DC 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001DC6B584C20, 992 bytes long.
 Data: < 0Xk      Wk    > C0 30 58 6B DC 01 00 00 20 CD 57 6B DC 01 00 00 
{97} normal block at 0x000001DC6B57C960, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001DC6B5782B0, 16 bytes long.
 Data: <  Wk            > D0 E5 57 6B DC 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001DC6B57E5D0, 40 bytes long.
 Data: <  Wk    ` Wk    > B0 82 57 6B DC 01 00 00 60 C9 57 6B DC 01 00 00 
{72} normal block at 0x000001DC6B577770, 16 bytes long.
 Data: <  6             > 80 EA 36 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001DC6B577D10, 16 bytes long.
 Data: <@ 6             > 40 E9 36 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001DC6B578260, 16 bytes long.
 Data: < W3             > F8 57 33 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001DC6B5777C0, 16 bytes long.
 Data: < W3             > D8 57 33 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001DC6B5780D0, 16 bytes long.
 Data: <P 3             > 50 04 33 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001DC6B577B30, 16 bytes long.
 Data: <0 3             > 30 04 33 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DC6B577540, 16 bytes long.
 Data: <  3             > E0 02 33 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DC6B5781C0, 16 bytes long.
 Data: <  3             > 10 04 33 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DC6B5774F0, 16 bytes long.
 Data: <p 3             > 70 04 33 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DC6B578210, 16 bytes long.
 Data: <  1             > 18 C0 31 DC F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>