Task 38641019

Name shp2_A03_A13_r0_5-QUICO_ATM_GAFF2_NAGL_shp2-4-6-RND2939_0
Workunit 31588275
Created 2 May 2026, 4:09:35 UTC
Sent 2 May 2026, 4:09:40 UTC
Report deadline 7 May 2026, 4:09:40 UTC
Received 7 May 2026, 3:39:06 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639894
Run time 19 hours 41 min 27 sec
CPU time 19 hours 41 min 27 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,612.66 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 882.80 MB
Peak swap size 5.52 GB
Peak disk usage 3.78 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
05:24:17 (23988): wrapper (7.9.26016): starting
05:24:18 (23988): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A13_0.pdb
QB_A03_A13_0.xml
QB_A03_A13.inpcrd
QB_A03_A13_input.yaml
QB_A03_A13.pdb
QB_A03_A13.prmtop
QB_A03_A13_sys.xml
run.bat
run.sh
05:24:23 (23988): Library/usr/bin/tar.exe exited; CPU time 0.000000
05:24:23 (23988): 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\0\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\0\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) : {3835352} normal block at 0x000001DE177BDD40, 8 bytes long.
 Data: <  x     > 00 00 78 17 DE 01 00 00 
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x000001DE177ADC40, 1080 bytes long.
 Data: < b              > E4 62 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001DE177B1030, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
08:33:40 (22872): wrapper (7.9.26016): starting
08:33:40 (22872): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1695} normal block at 0x00000246905D69E0, 8 bytes long.
 Data: <    F   > 00 00 90 90 46 02 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x00000246905D7280, 1080 bytes long.
 Data: < ,              > 80 2C 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
Object dump complete.
11:44:57 (24648): wrapper (7.9.26016): starting
11:44:57 (24648): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1695} normal block at 0x000001223DCD6720, 8 bytes long.
 Data: <   >"   > 00 00 1B 3E 22 01 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001223DCD73D0, 1080 bytes long.
 Data: <0g              > 30 67 00 00 CD CD CD CD AC 01 00 00 00 00 00 00 
Object dump complete.
13:58:30 (26616): wrapper (7.9.26016): starting
13:58:30 (26616): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1695} normal block at 0x0000028695D66C60, 8 bytes long.
 Data: <  ;     > 00 00 3B 96 86 02 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x0000028695D67280, 1080 bytes long.
 Data: <4               > 34 13 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
14:14:59 (2992): wrapper (7.9.26016): starting
14:14:59 (2992): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1695} normal block at 0x000002DDC9946AD0, 8 bytes long.
 Data: <        > 00 00 D8 C9 DD 02 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000002DDC9947280, 1080 bytes long.
 Data: < d              > D0 64 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
Object dump complete.
14:47:11 (9276): wrapper (7.9.26016): starting
14:47:11 (9276): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1695} normal block at 0x0000020B49D26030, 8 bytes long.
 Data: <  3J    > 00 00 33 4A 0B 02 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x0000020B49D27280, 1080 bytes long.
 Data: < ;              > E4 3B 00 00 CD CD CD CD BC 01 00 00 00 00 00 00 
Object dump complete.
01:13:44 (10812): wrapper (7.9.26016): starting
01:13:44 (10812): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1695} normal block at 0x000001855CE86350, 8 bytes long.
 Data: <  B]    > 00 00 42 5D 85 01 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001855CE87280, 1080 bytes long.
 Data: <TB              > 54 42 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
Object dump complete.
08:54:46 (12240): wrapper (7.9.26016): starting
08:54:46 (12240): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1695} normal block at 0x000001E556E76B70, 8 bytes long.
 Data: <   X    > 00 00 90 58 E5 01 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001E556E77280, 1080 bytes long.
 Data: < "              > BC 22 00 00 CD CD CD CD B4 01 00 00 00 00 00 00 
Object dump complete.
11:47:36 (22904): wrapper (7.9.26016): starting
11:47:36 (22904): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1695} normal block at 0x00000198055B66C0, 8 bytes long.
 Data: <  S     > 00 00 53 05 98 01 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x00000198055B7280, 1080 bytes long.
 Data: < E              > 1C 45 00 00 CD CD CD CD B0 01 00 00 00 00 00 00 
Object dump complete.
11:56:13 (22928): wrapper (7.9.26016): starting
11:56:13 (22928): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1695} normal block at 0x0000016BF51166E0, 8 bytes long.
 Data: <  e k   > 00 00 65 F5 6B 01 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x0000016BF5117340, 1080 bytes long.
 Data: <pa              > 70 61 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00 
Object dump complete.
15:51:05 (21056): wrapper (7.9.26016): starting
15:51:05 (21056): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1695} normal block at 0x0000021B52F06940, 8 bytes long.
 Data: <  -S    > 00 00 2D 53 1B 02 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x0000021B52F07280, 1080 bytes long.
 Data: <Tb              > 54 62 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
18:26:34 (24656): wrapper (7.9.26016): starting
18:26:34 (24656): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1695} normal block at 0x000001A9E3647C20, 8 bytes long.
 Data: <        > 00 00 0C E5 A9 01 00 00 
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001A9E3648240, 1080 bytes long.
 Data: < 1              > 84 31 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
23:56:52 (1596): wrapper (7.9.26016): starting
23:56:52 (1596): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
03:58:14 (1596): C:/Windows/system32/cmd.exe exited; CPU time 12361.187500
03:58:14 (1596): 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: 233159554 bytes.
Dumping objects ->
{1784} normal block at 0x000002AB6B665D50, 48 bytes long.
 Data: <PATH=E:\ProgramD> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{1773} normal block at 0x000002AB6B665960, 48 bytes long.
 Data: <HOME=E:\ProgramD> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{1762} normal block at 0x000002AB6B665CE0, 48 bytes long.
 Data: <TMP=E:\ProgramDa> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1751} normal block at 0x000002AB6B6658F0, 48 bytes long.
 Data: <TEMP=E:\ProgramD> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 44 
{1740} normal block at 0x000002AB6B665810, 48 bytes long.
 Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61 
{1709} normal block at 0x000002AB6B654610, 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) : {1696} normal block at 0x000002AB6B66A8B0, 8 bytes long.
 Data: <   k    > 00 00 B5 6B AB 02 00 00 
{309} normal block at 0x000002AB6B66A3B0, 8 bytes long.
 Data: <  fk    > D0 AE 66 6B AB 02 00 00 
{300} normal block at 0x000002AB6B655440, 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 0x000002AB6B66A310, 16 bytes long.
 Data: <  fk            > D8 AD 66 6B AB 02 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002AB6B66A630, 16 bytes long.
 Data: <  fk            > B0 AD 66 6B AB 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002AB6B6637D0, 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 0x000002AB6B66A2C0, 16 bytes long.
 Data: <  fk            > 88 AD 66 6B AB 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002AB6B66A1D0, 16 bytes long.
 Data: <` fk            > 60 AD 66 6B AB 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002AB6B66A180, 16 bytes long.
 Data: <8 fk            > 38 AD 66 6B AB 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002AB6B66A040, 16 bytes long.
 Data: <  fk            > 10 AD 66 6B AB 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002AB6B665E30, 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 0x000002AB6B66A4A0, 16 bytes long.
 Data: <x ek            > 78 1A 65 6B AB 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002AB6B663E30, 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 0x000002AB6B66A130, 16 bytes long.
 Data: <P ek            > 50 1A 65 6B AB 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002AB6B66A270, 16 bytes long.
 Data: <( ek            > 28 1A 65 6B AB 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002AB6B669D20, 16 bytes long.
 Data: <  ek            > 00 1A 65 6B AB 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002AB6B66A220, 16 bytes long.
 Data: <  ek            > D8 19 65 6B AB 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002AB6B669FA0, 16 bytes long.
 Data: <  ek            > B0 19 65 6B AB 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002AB6B669CD0, 16 bytes long.
 Data: <  ek            > 88 19 65 6B AB 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002AB6B663650, 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 0x000002AB6B669C80, 16 bytes long.
 Data: <` ek            > 60 19 65 6B AB 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002AB6B651960, 320 bytes long.
 Data: <  fk    P6fk    > 80 9C 66 6B AB 02 00 00 50 36 66 6B AB 02 00 00 
{279} normal block at 0x000002AB6B66A810, 16 bytes long.
 Data: <  fk            > F0 AC 66 6B AB 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002AB6B669C30, 16 bytes long.
 Data: <  fk            > C8 AC 66 6B AB 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002AB6B663E90, 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 0x000002AB6B669F50, 16 bytes long.
 Data: <  fk            > A0 AC 66 6B AB 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002AB6B664550, 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 0x000002AB6B66A360, 16 bytes long.
 Data: <  fk            > E8 AB 66 6B AB 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002AB6B669BE0, 16 bytes long.
 Data: <  fk            > C0 AB 66 6B AB 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002AB6B66A0E0, 16 bytes long.
 Data: <  fk            > 98 AB 66 6B AB 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002AB6B669E60, 16 bytes long.
 Data: <p fk            > 70 AB 66 6B AB 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002AB6B66AA40, 16 bytes long.
 Data: <H fk            > 48 AB 66 6B AB 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002AB6B669B90, 16 bytes long.
 Data: <  fk            > 20 AB 66 6B AB 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002AB6B669B40, 16 bytes long.
 Data: <@Zfk            > 40 5A 66 6B AB 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002AB6B665A40, 40 bytes long.
 Data: <@ fk     Fek    > 40 9B 66 6B AB 02 00 00 10 46 65 6B AB 02 00 00 
{265} normal block at 0x000002AB6B66A860, 16 bytes long.
 Data: <  fk            > 00 AB 66 6B AB 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002AB6B669E10, 16 bytes long.
 Data: <  fk            > D8 AA 66 6B AB 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002AB6B6636B0, 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 0x000002AB6B669EB0, 16 bytes long.
 Data: <  fk            > B0 AA 66 6B AB 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002AB6B66AAB0, 992 bytes long.
 Data: <  fk     6fk    > B0 9E 66 6B AB 02 00 00 B0 36 66 6B AB 02 00 00 
{97} normal block at 0x000002AB6B6639B0, 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 0x000002AB6B65FEA0, 16 bytes long.
 Data: < _fk            > 10 5F 66 6B AB 02 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000002AB6B665F10, 40 bytes long.
 Data: <  ek     9fk    > A0 FE 65 6B AB 02 00 00 B0 39 66 6B AB 02 00 00 
{74} normal block at 0x000002AB6B65FCC0, 16 bytes long.
 Data: <  +*            > 80 EA 2B 2A F6 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000002AB6B65FB80, 16 bytes long.
 Data: <@ +*            > 40 E9 2B 2A F6 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000002AB6B65FC20, 16 bytes long.
 Data: < W(*            > F8 57 28 2A F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002AB6B65FDB0, 16 bytes long.
 Data: < W(*            > D8 57 28 2A F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002AB6B65F770, 16 bytes long.
 Data: <P (*            > 50 04 28 2A F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002AB6B65FBD0, 16 bytes long.
 Data: <0 (*            > 30 04 28 2A F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002AB6B660580, 16 bytes long.
 Data: <  (*            > E0 02 28 2A F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002AB6B660530, 16 bytes long.
 Data: <  (*            > 10 04 28 2A F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002AB6B6603F0, 16 bytes long.
 Data: <p (*            > 70 04 28 2A F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002AB6B65F860, 16 bytes long.
 Data: <  &*            > 18 C0 26 2A F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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