| 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 |
<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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