Task 38644296

Name	shp2_A20_A14_r0_4-QUICO_ATM_GAFF2_NAGL_shp2-5-6-RND1316_0
Workunit	31589985
Created	8 May 2026, 11:20:39 UTC
Sent	8 May 2026, 11:20:45 UTC
Report deadline	13 May 2026, 11:20:45 UTC
Received	10 May 2026, 21:06:20 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	539539
Run time	18 hours 36 min 12 sec
CPU time	18 hours 32 min 18 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	4,061.15 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	926.67 MB
Peak swap size	5.49 GB
Peak disk usage	3.24 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:39:42 (15344): wrapper (7.9.26016): starting
22:39:42 (15344): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A14_0.pdb
QB_A20_A14_0.xml
QB_A20_A14.inpcrd
QB_A20_A14_input.yaml
QB_A20_A14.pdb
QB_A20_A14.prmtop
QB_A20_A14_sys.xml
run.bat
run.sh
22:39:44 (15344): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:39:44 (15344): 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\10\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\10\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) : {3835183} normal block at 0x0000015324C98240, 8 bytes long.
 Data: <   $S   > 00 00 C3 24 53 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833944} normal block at 0x00000153269E81A0, 1080 bytes long.
 Data: < &      X       > B0 26 00 00 CD CD CD CD 58 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x0000015324CA0990, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
08:59:18 (1740): wrapper (7.9.26016): starting
08:59:18 (1740): 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\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1536} normal block at 0x000001F5D3072140, 8 bytes long.
 Data: <        > 00 00 03 D3 F5 01 00 00 
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x000001F5D30738D0, 1080 bytes long.
 Data: < B      ,       > 88 42 00 00 CD CD CD CD 2C 01 00 00 00 00 00 00 
Object dump complete.
09:05:42 (12756): wrapper (7.9.26016): starting
09:05:42 (12756): 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\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1536} normal block at 0x000001D145843E50, 8 bytes long.
 Data: <   G    > 00 00 0C 47 D1 01 00 00 
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x000001D1458445B0, 1080 bytes long.
 Data: <|"      ,       > 7C 22 00 00 CD CD CD CD 2C 01 00 00 00 00 00 00 
Object dump complete.
09:11:35 (12844): wrapper (7.9.26016): starting
09:11:35 (12844): 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\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1536} normal block at 0x000001A789471ED0, 8 bytes long.
 Data: <  B     > 00 00 42 89 A7 01 00 00 
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x000001A7894734D0, 1080 bytes long.
 Data: <\7      `       > 5C 37 00 00 CD CD CD CD 60 01 00 00 00 00 00 00 
Object dump complete.
09:15:29 (2540): wrapper (7.9.26016): starting
09:15:29 (2540): 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\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1536} normal block at 0x0000023E3BA727D0, 8 bytes long.
 Data: <   ;>   > 00 00 A0 3B 3E 02 00 00 
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x0000023E3BA738D0, 1080 bytes long.
 Data: < ;      P       > FC 3B 00 00 CD CD CD CD 50 01 00 00 00 00 00 00 
Object dump complete.
09:21:22 (11776): wrapper (7.9.26016): starting
09:21:22 (11776): 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\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1536} normal block at 0x0000023B90092ED0, 8 bytes long.
 Data: <    ;   > 00 00 04 90 3B 02 00 00 
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x0000023B90093850, 1080 bytes long.
 Data: < 8      0       > 84 38 00 00 CD CD CD CD 30 01 00 00 00 00 00 00 
Object dump complete.
09:28:13 (6124): wrapper (7.9.26016): starting
09:28:13 (6124): 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\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1536} normal block at 0x000002C592482D70, 8 bytes long.
 Data: <  E     > 00 00 45 92 C5 02 00 00 
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x000002C5924838D0, 1080 bytes long.
 Data: <HK      ,       > 48 4B 00 00 CD CD CD CD 2C 01 00 00 00 00 00 00 
Object dump complete.
11:32:11 (10636): wrapper (7.9.26016): starting
11:32:11 (10636): 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\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1536} normal block at 0x0000019977642E10, 8 bytes long.
 Data: <  `w    > 00 00 60 77 99 01 00 00 
..\lib\diagnostics_win.cpp(417) : {297} normal block at 0x00000199776438D0, 1080 bytes long.
 Data: <`7      H       > 60 37 00 00 CD CD CD CD 48 01 00 00 00 00 00 00 
Object dump complete.
13:44:06 (16576): wrapper (7.9.26016): starting
13:44:06 (16576): 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\10\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
23:06:02 (16576): C:/Windows/system32/cmd.exe exited; CPU time 33656.187500
23:06:02 (16576): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 523799948 bytes.
Dumping objects ->
{1625} normal block at 0x0000027BD5AB20E0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1614} normal block at 0x0000027BD5AB1C80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1603} normal block at 0x0000027BD5AB1F20, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1592} normal block at 0x0000027BD5AB2070, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1581} normal block at 0x0000027BD5AB2230, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1550} normal block at 0x0000027BD5A965B0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1539} normal block at 0x0000027BD5AA8BC0, 85 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) : {1536} normal block at 0x0000027BD5AB2EC0, 8 bytes long.
 Data: <  G {   > 00 00 47 D7 7B 02 00 00 
{908} normal block at 0x0000027BD5AAD4C0, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{298} normal block at 0x0000027BD5AB2D30, 8 bytes long.
 Data: < <  {   > 00 3C AB D5 7B 02 00 00 
{289} normal block at 0x0000027BD5A96520, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x0000027BD5AB2F60, 16 bytes long.
 Data: < ;  {           > 08 3B AB D5 7B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000027BD5AB2E70, 16 bytes long.
 Data: < :  {           > E0 3A AB D5 7B 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027BD5AADA50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x0000027BD5AB2E20, 16 bytes long.
 Data: < :  {           > B8 3A AB D5 7B 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000027BD5AB30F0, 16 bytes long.
 Data: < :  {           > 90 3A AB D5 7B 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027BD5AB2DD0, 16 bytes long.
 Data: <h:  {           > 68 3A AB D5 7B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027BD5AB30A0, 16 bytes long.
 Data: <@:  {           > 40 3A AB D5 7B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027BD5AB2310, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x0000027BD5AB2C90, 16 bytes long.
 Data: <    {           > 88 D7 AA D5 7B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027BD5AAE770, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x0000027BD5AB32D0, 16 bytes long.
 Data: <`   {           > 60 D7 AA D5 7B 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027BD5AB2B00, 16 bytes long.
 Data: <8   {           > 38 D7 AA D5 7B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000027BD5AB2A60, 16 bytes long.
 Data: <    {           > 10 D7 AA D5 7B 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027BD5AB3320, 16 bytes long.
 Data: <    {           > E8 D6 AA D5 7B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027BD5AB2A10, 16 bytes long.
 Data: <    {           > C0 D6 AA D5 7B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000027BD5AB29C0, 16 bytes long.
 Data: <    {           > 98 D6 AA D5 7B 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027BD5AAE0B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x0000027BD5AB2CE0, 16 bytes long.
 Data: <p   {           > 70 D6 AA D5 7B 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027BD5AAD670, 320 bytes long.
 Data: < ,  {       {   > E0 2C AB D5 7B 02 00 00 B0 E0 AA D5 7B 02 00 00 
{268} normal block at 0x0000027BD5AB2F10, 16 bytes long.
 Data: < :  {           > 20 3A AB D5 7B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027BD5AB24C0, 16 bytes long.
 Data: < 9  {           > F8 39 AB D5 7B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027BD5AAE350, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x0000027BD5AB2AB0, 16 bytes long.
 Data: < 9  {           > D0 39 AB D5 7B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000027BD5AAD930, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x0000027BD5AB2740, 16 bytes long.
 Data: < 9  {           > 18 39 AB D5 7B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027BD5AB3050, 16 bytes long.
 Data: < 8  {           > F0 38 AB D5 7B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000027BD5AB2BA0, 16 bytes long.
 Data: < 8  {           > C8 38 AB D5 7B 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027BD5AB2C40, 16 bytes long.
 Data: < 8  {           > A0 38 AB D5 7B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027BD5AB26F0, 16 bytes long.
 Data: <x8  {           > 78 38 AB D5 7B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000027BD5AB3140, 16 bytes long.
 Data: <P8  {           > 50 38 AB D5 7B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000027BD5AB26A0, 16 bytes long.
 Data: <P!  {           > 50 21 AB D5 7B 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000027BD5AB2150, 40 bytes long.
 Data: < &  {    e  {   > A0 26 AB D5 7B 02 00 00 B0 65 A9 D5 7B 02 00 00 
{254} normal block at 0x0000027BD5AB3280, 16 bytes long.
 Data: <08  {           > 30 38 AB D5 7B 02 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000027BD5AB3000, 16 bytes long.
 Data: < 8  {           > 08 38 AB D5 7B 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x0000027BD5AADFF0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x0000027BD5AB2920, 16 bytes long.
 Data: < 7  {           > E0 37 AB D5 7B 02 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000027BD5AB37E0, 992 bytes long.
 Data: < )  {       {   > 20 29 AB D5 7B 02 00 00 F0 DF AA D5 7B 02 00 00 
{86} normal block at 0x0000027BD5AAE710, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x0000027BD5AA7950, 16 bytes long.
 Data: <    {           > 00 20 AB D5 7B 02 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x0000027BD5AB2000, 40 bytes long.
 Data: <Py  {       {   > 50 79 AA D5 7B 02 00 00 10 E7 AA D5 7B 02 00 00 
{63} normal block at 0x0000027BD5AA76D0, 16 bytes long.
 Data: <  +             > 80 EA 2B C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027BD5AA78B0, 16 bytes long.
 Data: <@ +             > 40 E9 2B C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027BD5AA7BD0, 16 bytes long.
 Data: < W(             > F8 57 28 C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000027BD5AA79F0, 16 bytes long.
 Data: < W(             > D8 57 28 C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000027BD5AA8260, 16 bytes long.
 Data: <P (             > 50 04 28 C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000027BD5AA8210, 16 bytes long.
 Data: <0 (             > 30 04 28 C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000027BD5AA7680, 16 bytes long.
 Data: <  (             > E0 02 28 C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000027BD5AA83F0, 16 bytes long.
 Data: <  (             > 10 04 28 C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000027BD5AA7EF0, 16 bytes long.
 Data: <p (             > 70 04 28 C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000027BD5AA77C0, 16 bytes long.
 Data: <  &             > 18 C0 26 C3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>