Task 38642483
| Name | BACE_A24_A25_r0_4-QUICO_ATM_OpenFF23_NAGL_BACE-3-6-RND6656_0 |
| Workunit | 31589188 |
| Created | 6 May 2026, 15:41:56 UTC |
| Sent | 6 May 2026, 15:42:00 UTC |
| Report deadline | 11 May 2026, 15:42:00 UTC |
| Received | 7 May 2026, 7:32:11 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 478420 |
| Run time | 10 hours 42 min 29 sec |
| CPU time | 10 hours 16 min 35 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 4,574.33 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 593.59 MB |
| Peak swap size | 2.13 GB |
| Peak disk usage | 3.05 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:44:55 (31404): wrapper (7.9.26016): starting
18:44:55 (31404): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A25_0.pdb
QB_A24_A25_0.xml
QB_A24_A25.inpcrd
QB_A24_A25_input.yaml
QB_A24_A25.pdb
QB_A24_A25.prmtop
QB_A24_A25_sys.xml
run.bat
run.sh
18:44:57 (31404): Library/usr/bin/tar.exe exited; CPU time 0.906250
18:44:57 (31404): 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\5\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\5\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) : {3835165} normal block at 0x000001A8F5B77BE0, 8 bytes long.
Data: < C > 00 00 43 F7 A8 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833946} normal block at 0x000001A8F75DE440, 1080 bytes long.
Data: < > A8 A2 00 00 CD CD CD CD E0 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001A8F5B83A50, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
21:48:26 (6148): wrapper (7.9.26016): starting
21:48:26 (6148): 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\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1517} normal block at 0x00000243DF3E4840, 8 bytes long.
Data: < 3 C > 00 00 33 DF 43 02 00 00
..\lib\diagnostics_win.cpp(417) : {298} normal block at 0x00000243DF3E5090, 1080 bytes long.
Data: <dz $ > 64 7A 00 00 CD CD CD CD 24 01 00 00 00 00 00 00
Object dump complete.
00:14:45 (39256): wrapper (7.9.26016): starting
00:14:45 (39256): 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\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1517} normal block at 0x0000022E36FC2AB0, 8 bytes long.
Data: < 6. > 00 00 F5 36 2E 02 00 00
..\lib\diagnostics_win.cpp(417) : {298} normal block at 0x0000022E36FC4010, 1080 bytes long.
Data: < } L > B4 7D 00 00 CD CD CD CD 4C 01 00 00 00 00 00 00
Object dump complete.
00:22:27 (34160): wrapper (7.9.26016): starting
00:22:27 (34160): 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\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1517} normal block at 0x00000199413E3DF0, 8 bytes long.
Data: < B > 00 00 D3 42 99 01 00 00
..\lib\diagnostics_win.cpp(417) : {298} normal block at 0x00000199413E5090, 1080 bytes long.
Data: < # D > F0 23 00 00 CD CD CD CD 44 01 00 00 00 00 00 00
Object dump complete.
02:27:10 (36744): wrapper (7.9.26016): starting
02:27:10 (36744): 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\5\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
10:31:16 (36744): C:/Windows/system32/cmd.exe exited; CPU time 27974.140625
10:31:16 (36744): 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: 436939754 bytes.
Dumping objects ->
{1605} normal block at 0x00000229D5D4EAA0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1594} normal block at 0x00000229D5D4E790, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1583} normal block at 0x00000229D5D4EA30, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1572} normal block at 0x00000229D5D4EB80, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1561} normal block at 0x00000229D5D4E560, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1530} normal block at 0x00000229D5D3B6F0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1517} normal block at 0x00000229D5D54640, 8 bytes long.
Data: < q ) > 00 00 71 D7 29 02 00 00
{299} normal block at 0x00000229D5D543C0, 8 bytes long.
Data: < S ) > B0 53 D5 D5 29 02 00 00
{290} normal block at 0x00000229D5D53D20, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x00000229D5D54D20, 16 bytes long.
Data: < R ) > B8 52 D5 D5 29 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000229D5D54CD0, 16 bytes long.
Data: < R ) > 90 52 D5 D5 29 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000229D5D4D370, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x00000229D5D540F0, 16 bytes long.
Data: <hR ) > 68 52 D5 D5 29 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000229D5D54C80, 16 bytes long.
Data: <@R ) > 40 52 D5 D5 29 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000229D5D54050, 16 bytes long.
Data: < R ) > 18 52 D5 D5 29 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000229D5D53E70, 16 bytes long.
Data: < Q ) > F0 51 D5 D5 29 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000229D5D4E720, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x00000229D5D54550, 16 bytes long.
Data: < < ) > B8 3C D5 D5 29 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000229D5D4D1F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x00000229D5D54AA0, 16 bytes long.
Data: < < ) > 90 3C D5 D5 29 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000229D5D54870, 16 bytes long.
Data: <h< ) > 68 3C D5 D5 29 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000229D5D540A0, 16 bytes long.
Data: <@< ) > 40 3C D5 D5 29 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000229D5D54AF0, 16 bytes long.
Data: < < ) > 18 3C D5 D5 29 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000229D5D54780, 16 bytes long.
Data: < ; ) > F0 3B D5 D5 29 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000229D5D544B0, 16 bytes long.
Data: < ; ) > C8 3B D5 D5 29 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000229D5D4D490, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x00000229D5D54910, 16 bytes long.
Data: < ; ) > A0 3B D5 D5 29 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000229D5D53BA0, 320 bytes long.
Data: < I ) ) > 10 49 D5 D5 29 02 00 00 90 D4 D4 D5 29 02 00 00
{269} normal block at 0x00000229D5D54460, 16 bytes long.
Data: < Q ) > D0 51 D5 D5 29 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000229D5D54A00, 16 bytes long.
Data: < Q ) > A8 51 D5 D5 29 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000229D5D4CEF0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x00000229D5D54730, 16 bytes long.
Data: < Q ) > 80 51 D5 D5 29 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000229D5D4D070, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x00000229D5D549B0, 16 bytes long.
Data: < P ) > C8 50 D5 D5 29 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000229D5D546E0, 16 bytes long.
Data: < P ) > A0 50 D5 D5 29 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000229D5D547D0, 16 bytes long.
Data: <xP ) > 78 50 D5 D5 29 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000229D5D54370, 16 bytes long.
Data: <PP ) > 50 50 D5 D5 29 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000229D5D54140, 16 bytes long.
Data: <(P ) > 28 50 D5 D5 29 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000229D5D54A50, 16 bytes long.
Data: < P ) > 00 50 D5 D5 29 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000229D5D54820, 16 bytes long.
Data: < ) > 10 EB D4 D5 29 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000229D5D4EB10, 40 bytes long.
Data: < H ) ) > 20 48 D5 D5 29 02 00 00 F0 B6 D3 D5 29 02 00 00
{255} normal block at 0x00000229D5D53E20, 16 bytes long.
Data: < O ) > E0 4F D5 D5 29 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000229D5D54000, 16 bytes long.
Data: < O ) > B8 4F D5 D5 29 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000229D5D4D130, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x00000229D5D545A0, 16 bytes long.
Data: < O ) > 90 4F D5 D5 29 02 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x00000229D5D54F90, 992 bytes long.
Data: < E ) 0 ) > A0 45 D5 D5 29 02 00 00 30 D1 D4 D5 29 02 00 00
{87} normal block at 0x00000229D5D4D010, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x00000229D5D486E0, 16 bytes long.
Data: < ) > 00 E8 D4 D5 29 02 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x00000229D5D4E800, 40 bytes long.
Data: < ) ) > E0 86 D4 D5 29 02 00 00 10 D0 D4 D5 29 02 00 00
{64} normal block at 0x00000229D5D47BA0, 16 bytes long.
Data: < > 80 EA BA BD F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000229D5D485F0, 16 bytes long.
Data: <@ > 40 E9 BA BD F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000229D5D48320, 16 bytes long.
Data: < W > F8 57 B7 BD F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000229D5D47FB0, 16 bytes long.
Data: < W > D8 57 B7 BD F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000229D5D48690, 16 bytes long.
Data: <P > 50 04 B7 BD F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000229D5D48410, 16 bytes long.
Data: <0 > 30 04 B7 BD F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000229D5D47F60, 16 bytes long.
Data: < > E0 02 B7 BD F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000229D5D48500, 16 bytes long.
Data: < > 10 04 B7 BD F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000229D5D482D0, 16 bytes long.
Data: <p > 70 04 B7 BD F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000229D5D48230, 16 bytes long.
Data: < > 18 C0 B5 BD F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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