Task 38641908

Name	shp2_A21_A16_r0_4-QUICO_ATM_GAFF2_NAGL_shp2-0-6-RND4429_1
Workunit	31583922
Created	3 May 2026, 13:16:19 UTC
Sent	3 May 2026, 13:16:22 UTC
Report deadline	8 May 2026, 13:16:22 UTC
Received	6 May 2026, 18:32:00 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	559474
Run time	7 hours 5 min 8 sec
CPU time	7 hours 5 min 8 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	9,146.02 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	864.52 MB
Peak swap size	7.02 GB
Peak disk usage	3.66 GB
Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
06:18:41 (22596): wrapper (7.9.26016): starting
06:18:41 (22596): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A21_A16_0.pdb
QB_A21_A16_0.xml
QB_A21_A16.inpcrd
QB_A21_A16_input.yaml
QB_A21_A16.pdb
QB_A21_A16.prmtop
QB_A21_A16_sys.xml
run.bat
run.sh
06:18:43 (22596): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:18:43 (22596): 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 'E:\ProgramData\BOINC\slots\17\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 'E:\ProgramData\BOINC\slots\17\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) : {3835119} normal block at 0x000001D567AA78D0, 8 bytes long.
 Data: <   g    > 00 00 A7 67 D5 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x000001D567B8EB80, 1080 bytes long.
 Data: <DR      D       > 44 52 00 00 CD CD CD CD 44 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001D567AAD410, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
11:36:43 (24760): wrapper (7.9.26016): starting
11:36:43 (24760): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\ProgramData\BOINC\slots\17\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1467} normal block at 0x0000022B25AC1F80, 8 bytes long.
 Data: <   %+   > 00 00 A7 25 2B 02 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000022B25AC3870, 1080 bytes long.
 Data: <        H       > 88 11 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
12:56:25 (31456): wrapper (7.9.26016): starting
12:56:25 (31456): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\ProgramData\BOINC\slots\17\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1467} normal block at 0x0000021A6EC31C60, 8 bytes long.
 Data: <  gp    > 00 00 67 70 1A 02 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000021A6EC33870, 1080 bytes long.
 Data: <        L       > F8 A0 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00 
Object dump complete.
13:21:11 (8008): wrapper (7.9.26016): starting
13:21:11 (8008): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\ProgramData\BOINC\slots\17\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1467} normal block at 0x000002D5CC8313A0, 8 bytes long.
 Data: <        > 00 00 0B CE D5 02 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000002D5CC833870, 1080 bytes long.
 Data: <        H       > B0 A7 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
14:24:59 (35704): wrapper (7.9.26016): starting
14:24:59 (35704): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\ProgramData\BOINC\slots\17\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1467} normal block at 0x000001EB19741E90, 8 bytes long.
 Data: <  q     > 00 00 71 19 EB 01 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000001EB19743870, 1080 bytes long.
 Data: < N      T       > F4 4E 00 00 CD CD CD CD 54 01 00 00 00 00 00 00 
Object dump complete.
15:39:14 (4896): wrapper (7.9.26016): starting
15:39:14 (4896): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\ProgramData\BOINC\slots\17\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1467} normal block at 0x0000021161CD1260, 8 bytes long.
 Data: <   a    > 00 00 C8 61 11 02 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000021161CD3870, 1080 bytes long.
 Data: <T_      L       > 54 5F 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00 
Object dump complete.
17:45:48 (30360): wrapper (7.9.26016): starting
17:45:48 (30360): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file E:\ProgramData\BOINC\slots\17\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
21:29:50 (30360): C:/Windows/system32/cmd.exe exited; CPU time 12908.312500
21:29:50 (30360): 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: 271466241 bytes.
Dumping objects ->
{1555} normal block at 0x000001E3FE72B740, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{1544} normal block at 0x000001E3FE72B2E0, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{1533} normal block at 0x000001E3FE72B900, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1522} normal block at 0x000001E3FE72B3C0, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{1511} normal block at 0x000001E3FE72B660, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{1480} normal block at 0x000001E3FE71AF60, 64 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {1467} normal block at 0x000001E3FE731BC0, 8 bytes long.
 Data: <        > 00 00 07 80 E3 01 00 00 
{303} normal block at 0x000001E3FE7319E0, 8 bytes long.
 Data: <p8s     > 70 38 73 FE E3 01 00 00 
{294} normal block at 0x000001E3FE730F80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001E3FE731990, 16 bytes long.
 Data: <x7s             > 78 37 73 FE E3 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001E3FE7317B0, 16 bytes long.
 Data: <P7s             > 50 37 73 FE E3 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001E3FE72D6E0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001E3FE7311C0, 16 bytes long.
 Data: <(7s             > 28 37 73 FE E3 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001E3FE731620, 16 bytes long.
 Data: < 7s             > 00 37 73 FE E3 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001E3FE731170, 16 bytes long.
 Data: < 6s             > D8 36 73 FE E3 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001E3FE731260, 16 bytes long.
 Data: < 6s             > B0 36 73 FE E3 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001E3FE72B270, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001E3FE7313A0, 16 bytes long.
 Data: <  s             > 18 0F 73 FE E3 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001E3FE72D4A0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001E3FE7315D0, 16 bytes long.
 Data: <  s             > F0 0E 73 FE E3 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001E3FE731580, 16 bytes long.
 Data: <  s             > C8 0E 73 FE E3 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001E3FE7318F0, 16 bytes long.
 Data: <  s             > A0 0E 73 FE E3 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001E3FE731B70, 16 bytes long.
 Data: <x s             > 78 0E 73 FE E3 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001E3FE731120, 16 bytes long.
 Data: <P s             > 50 0E 73 FE E3 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001E3FE731D50, 16 bytes long.
 Data: <( s             > 28 0E 73 FE E3 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001E3FE72D200, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001E3FE731530, 16 bytes long.
 Data: <  s             > 00 0E 73 FE E3 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001E3FE730E00, 320 bytes long.
 Data: <0 s       r     > 30 15 73 FE E3 01 00 00 00 D2 72 FE E3 01 00 00 
{273} normal block at 0x000001E3FE731760, 16 bytes long.
 Data: < 6s             > 90 36 73 FE E3 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001E3FE7318A0, 16 bytes long.
 Data: <h6s             > 68 36 73 FE E3 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001E3FE72D620, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001E3FE731490, 16 bytes long.
 Data: <@6s             > 40 36 73 FE E3 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001E3FE72D800, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001E3FE7312B0, 16 bytes long.
 Data: < 5s             > 88 35 73 FE E3 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001E3FE7310D0, 16 bytes long.
 Data: <`5s             > 60 35 73 FE E3 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001E3FE731350, 16 bytes long.
 Data: <85s             > 38 35 73 FE E3 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001E3FE731D00, 16 bytes long.
 Data: < 5s             > 10 35 73 FE E3 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001E3FE731710, 16 bytes long.
 Data: < 4s             > E8 34 73 FE E3 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001E3FE731F30, 16 bytes long.
 Data: < 4s             > C0 34 73 FE E3 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001E3FE731CB0, 16 bytes long.
 Data: <  r             > 00 B2 72 FE E3 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001E3FE72B200, 40 bytes long.
 Data: <  s     ` q     > B0 1C 73 FE E3 01 00 00 60 AF 71 FE E3 01 00 00 
{259} normal block at 0x000001E3FE7314E0, 16 bytes long.
 Data: < 4s             > A0 34 73 FE E3 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001E3FE731300, 16 bytes long.
 Data: <x4s             > 78 34 73 FE E3 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001E3FE72CF60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001E3FE731940, 16 bytes long.
 Data: <P4s             > 50 34 73 FE E3 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001E3FE733450, 992 bytes long.
 Data: <@ s     ` r     > 40 19 73 FE E3 01 00 00 60 CF 72 FE E3 01 00 00 
{91} normal block at 0x000001E3FE72CB40, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001E3FE7270F0, 16 bytes long.
 Data: <P r             > 50 B3 72 FE E3 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001E3FE72B350, 40 bytes long.
 Data: < pr     @ r     > F0 70 72 FE E3 01 00 00 40 CB 72 FE E3 01 00 00 
{68} normal block at 0x000001E3FE727230, 16 bytes long.
 Data: <   x            > 80 EA B2 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001E3FE726A60, 16 bytes long.
 Data: <@  x            > 40 E9 B2 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001E3FE727280, 16 bytes long.
 Data: < W x            > F8 57 AF 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001E3FE726E20, 16 bytes long.
 Data: < W x            > D8 57 AF 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001E3FE726920, 16 bytes long.
 Data: <P  x            > 50 04 AF 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001E3FE726FB0, 16 bytes long.
 Data: <0  x            > 30 04 AF 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001E3FE726CE0, 16 bytes long.
 Data: <   x            > E0 02 AF 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001E3FE726C40, 16 bytes long.
 Data: <   x            > 10 04 AF 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001E3FE726A10, 16 bytes long.
 Data: <p  x            > 70 04 AF 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001E3FE726F60, 16 bytes long.
 Data: <   x            > 18 C0 AD 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>