Task 38644651
| Name | BACE_A04_A35_r0_2-QUICO_ATM_OpenFF23_NAGL_BACE-5-6-RND4777_0 |
| Workunit | 31590077 |
| Created | 9 May 2026, 4:46:53 UTC |
| Sent | 9 May 2026, 4:46:57 UTC |
| Report deadline | 14 May 2026, 4:46:57 UTC |
| Received | 9 May 2026, 10:05:20 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 591854 |
| Run time | 4 hours 4 min 29 sec |
| CPU time | 3 hours 48 min 29 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 36,133.78 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 576.07 MB |
| Peak swap size | 3.80 GB |
| Peak disk usage | 3.91 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
21:51:41 (23160): wrapper (7.9.26016): starting
21:51:41 (23160): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A35_0.pdb
QB_A04_A35_0.xml
QB_A04_A35.inpcrd
QB_A04_A35_input.yaml
QB_A04_A35.pdb
QB_A04_A35.prmtop
QB_A04_A35_sys.xml
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835184} normal block at 0x000002158B97BF40, 8 bytes long.
Data: < > 00 00 F3 8B 15 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833986} normal block at 0x000002158D856970, 1080 bytes long.
Data: < 3 > E4 33 00 00 CD CD CD CD AC 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {325} normal block at 0x000002158B982410, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
22:46:47 (8916): wrapper (7.9.26016): starting
22:46:47 (8916): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A35_0.pdb
QB_A04_A35_0.xml
QB_A04_A35.inpcrd
QB_A04_A35_input.yaml
QB_A04_A35.pdb
QB_A04_A35.prmtop
QB_A04_A35_sys.xml
run.bat
run.sh
22:46:49 (8916): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:46:49 (8916): 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 'D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\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 'D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\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) : {1515} normal block at 0x0000021F48D978F0, 8 bytes long.
Data: < %I > 00 00 25 49 1F 02 00 00
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x0000021F48D96D40, 1080 bytes long.
Data: <$D P > 24 44 00 00 CD CD CD CD 50 01 00 00 00 00 00 00
Object dump complete.
22:50:20 (4576): wrapper (7.9.26016): starting
22:50:20 (4576): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1516} normal block at 0x000001EEDB0A7E90, 8 bytes long.
Data: < O > 00 00 4F DB EE 01 00 00
..\lib\diagnostics_win.cpp(417) : {318} normal block at 0x000001EEDB0A6D40, 1080 bytes long.
Data: <<A X > 3C 41 00 00 CD CD CD CD 58 01 00 00 00 00 00 00
Object dump complete.
22:55:23 (23596): wrapper (7.9.26016): starting
22:55:23 (23596): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1516} normal block at 0x000001C7A7FF7DA0, 8 bytes long.
Data: < E > 00 00 45 A8 C7 01 00 00
..\lib\diagnostics_win.cpp(417) : {318} normal block at 0x000001C7A7FF6CF0, 1080 bytes long.
Data: <h , > 68 09 00 00 CD CD CD CD 2C 01 00 00 00 00 00 00
Object dump complete.
22:57:54 (19540): wrapper (7.9.26016): starting
22:57:54 (19540): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1516} normal block at 0x000001E389417390, 8 bytes long.
Data: < > 00 00 A4 89 E3 01 00 00
..\lib\diagnostics_win.cpp(417) : {318} normal block at 0x000001E389416B00, 1080 bytes long.
Data: < L > 90 1A 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
23:00:15 (18788): wrapper (7.9.26016): starting
23:00:15 (18788): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\S0_4_Boinc-Ssd_mp_80GB\boinc\slots\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
03:04:21 (18788): C:/Windows/system32/cmd.exe exited; CPU time 13707.796875
03:04:21 (18788): called boinc_finish(0)
0 bytes in 0 Free Blocks.
476 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: 187107965 bytes.
Dumping objects ->
{1605} normal block at 0x00000208E425D110, 64 bytes long.
Data: <PATH=D:\S0_4_Boi> 50 41 54 48 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69
{1594} normal block at 0x00000208E4275520, 48 bytes long.
Data: <HOME=D:\S0_4_Boi> 48 4F 4D 45 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69
{1583} normal block at 0x00000208E4275910, 48 bytes long.
Data: <TMP=D:\S0_4_Boin> 54 4D 50 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69 6E
{1572} normal block at 0x00000208E4275830, 48 bytes long.
Data: <TEMP=D:\S0_4_Boi> 54 45 4D 50 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69
{1561} normal block at 0x00000208E4275670, 48 bytes long.
Data: <TMPDIR=D:\S0_4_B> 54 4D 50 44 49 52 3D 44 3A 5C 53 30 5F 34 5F 42
{1530} normal block at 0x00000208E426A7E0, 64 bytes long.
Data: <PATH=D:\S0_4_Boi> 50 41 54 48 3D 44 3A 5C 53 30 5F 34 5F 42 6F 69
{1519} normal block at 0x00000208E425FEB0, 102 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) : {1516} normal block at 0x00000208E4277760, 8 bytes long.
Data: < " > 00 00 22 E4 08 02 00 00
{909} normal block at 0x00000208E425E2D0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{319} normal block at 0x00000208E4277710, 8 bytes long.
Data: <@m' > 40 6D 27 E4 08 02 00 00
{310} normal block at 0x00000208E4267820, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{309} normal block at 0x00000208E4277DF0, 16 bytes long.
Data: < ' > 88 86 27 E4 08 02 00 00 00 00 00 00 00 00 00 00
{308} normal block at 0x00000208E4277940, 16 bytes long.
Data: <` ' > 60 86 27 E4 08 02 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x00000208E4270320, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{306} normal block at 0x00000208E4277990, 16 bytes long.
Data: <8 ' > 38 86 27 E4 08 02 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x00000208E4277580, 16 bytes long.
Data: < ' > 10 86 27 E4 08 02 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x00000208E4277440, 16 bytes long.
Data: < ' > E8 85 27 E4 08 02 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x00000208E4277D00, 16 bytes long.
Data: < ' > C0 85 27 E4 08 02 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x00000208E42759F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{301} normal block at 0x00000208E4277BC0, 16 bytes long.
Data: < & > C8 02 26 E4 08 02 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x00000208E42706E0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{299} normal block at 0x00000208E4277B20, 16 bytes long.
Data: < & > A0 02 26 E4 08 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x00000208E42773F0, 16 bytes long.
Data: <x & > 78 02 26 E4 08 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000208E4277AD0, 16 bytes long.
Data: <P & > 50 02 26 E4 08 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000208E4277DA0, 16 bytes long.
Data: <( & > 28 02 26 E4 08 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000208E4277A80, 16 bytes long.
Data: < & > 00 02 26 E4 08 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000208E42773A0, 16 bytes long.
Data: < & > D8 01 26 E4 08 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000208E4270620, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{291} normal block at 0x00000208E4278250, 16 bytes long.
Data: < & > B0 01 26 E4 08 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000208E42601B0, 320 bytes long.
Data: <P ' ' > 50 82 27 E4 08 02 00 00 20 06 27 E4 08 02 00 00
{289} normal block at 0x00000208E42780C0, 16 bytes long.
Data: < ' > A0 85 27 E4 08 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000208E4277850, 16 bytes long.
Data: <x ' > 78 85 27 E4 08 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000208E4270020, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{286} normal block at 0x00000208E4278070, 16 bytes long.
Data: <P ' > 50 85 27 E4 08 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000208E42702C0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{284} normal block at 0x00000208E4277A30, 16 bytes long.
Data: < ' > 98 84 27 E4 08 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000208E4277E40, 16 bytes long.
Data: <p ' > 70 84 27 E4 08 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000208E42775D0, 16 bytes long.
Data: <H ' > 48 84 27 E4 08 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000208E42782F0, 16 bytes long.
Data: < ' > 20 84 27 E4 08 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000208E4278200, 16 bytes long.
Data: < ' > F8 83 27 E4 08 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000208E4277530, 16 bytes long.
Data: < ' > D0 83 27 E4 08 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000208E42776C0, 16 bytes long.
Data: < Y' > 80 59 27 E4 08 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000208E4275980, 40 bytes long.
Data: < v' & > C0 76 27 E4 08 02 00 00 E0 A7 26 E4 08 02 00 00
{275} normal block at 0x00000208E4278110, 16 bytes long.
Data: < ' > B0 83 27 E4 08 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000208E4277CB0, 16 bytes long.
Data: < ' > 88 83 27 E4 08 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000208E4270140, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{272} normal block at 0x00000208E4277670, 16 bytes long.
Data: <` ' > 60 83 27 E4 08 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000208E4278360, 992 bytes long.
Data: <pv' @ ' > 70 76 27 E4 08 02 00 00 40 01 27 E4 08 02 00 00
{107} normal block at 0x00000208E4270560, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{106} normal block at 0x00000208E426B8E0, 16 bytes long.
Data: < \' > 20 5C 27 E4 08 02 00 00 00 00 00 00 00 00 00 00
{105} normal block at 0x00000208E4275C20, 40 bytes long.
Data: < & ` ' > E0 B8 26 E4 08 02 00 00 60 05 27 E4 08 02 00 00
{84} normal block at 0x00000208E426C5B0, 16 bytes long.
Data: < > 80 EA E7 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x00000208E426C650, 16 bytes long.
Data: <@ > 40 E9 E7 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x00000208E426BB10, 16 bytes long.
Data: < W > F8 57 E4 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x00000208E426BAC0, 16 bytes long.
Data: < W > D8 57 E4 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x00000208E426C150, 16 bytes long.
Data: <P > 50 04 E4 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x00000208E426BA70, 16 bytes long.
Data: <0 > 30 04 E4 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x00000208E426C560, 16 bytes long.
Data: < > E0 02 E4 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x00000208E426C600, 16 bytes long.
Data: < > 10 04 E4 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x00000208E426C010, 16 bytes long.
Data: <p > 70 04 E4 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x00000208E426BA20, 16 bytes long.
Data: < > 18 C0 E2 E9 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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