Task 38605737
| Name | BACE_A05_A36_r0_5-QUICO_ATM_GAFF2_NAGL_BACE-3-6-RND8942_0 |
| Workunit | 31559571 |
| Created | 14 Apr 2026, 1:35:14 UTC |
| Sent | 14 Apr 2026, 1:35:19 UTC |
| Report deadline | 19 Apr 2026, 1:35:19 UTC |
| Received | 22 Apr 2026, 1:39:48 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 581910 |
| Run time | 6 hours 29 min 52 sec |
| CPU time | 5 hours 38 min 11 sec |
| Validate state | Task was reported too late to validate |
| Credit | 0.00 |
| Device peak FLOPS | 16,932.85 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 616.67 MB |
| Peak swap size | 5.28 GB |
| Peak disk usage | 4.41 GB |
Stderr output
<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
18:02:38 (71408): wrapper (7.9.26016): starting
18:02:38 (71408): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A36_0.pdb
QB_A05_A36_0.xml
QB_A05_A36.inpcrd
QB_A05_A36_input.yaml
QB_A05_A36.pdb
QB_A05_A36.prmtop
QB_A05_A36_sys.xml
run.bat
run.sh
18:02:43 (71408): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:02:43 (71408): 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:\BOINC\slots\2\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:\BOINC\slots\2\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) : {3835202} normal block at 0x000001C9104CC050, 8 bytes long.
Data: < > 00 00 91 10 C9 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833988} normal block at 0x000001C9121A6AA0, 1080 bytes long.
Data: < < > A4 3C 01 00 CD CD CD CD 80 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x000001C9104D4020, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:02:42 (52564): wrapper (7.9.26016): starting
18:02:42 (52564): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\BOINC\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849950} normal block at 0x00000286C6D700D0, 8 bytes long.
Data: < > 00 00 1A C7 86 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848671} normal block at 0x00000286C8AD93C0, 1080 bytes long.
Data: <\ | > 5C C4 00 00 CD CD CD CD 7C 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x00000286C6D6F700, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:38:58 (16696): wrapper (7.9.26016): starting
18:38:58 (16696): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\BOINC\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849950} normal block at 0x0000025D7627C520, 8 bytes long.
Data: < v] > 00 00 20 76 5D 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848671} normal block at 0x0000025D7626EE90, 1080 bytes long.
Data: < 8 > 80 38 00 00 CD CD CD CD D4 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x0000025D762835D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:02:56 (35060): wrapper (7.9.26016): starting
19:02:56 (35060): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\BOINC\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849950} normal block at 0x0000017D5EF6A580, 8 bytes long.
Data: < C_} > 00 00 43 5F 7D 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848671} normal block at 0x0000017D60D068C0, 1080 bytes long.
Data: < > A8 AB 00 00 CD CD CD CD 0C 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x0000017D5EF73140, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
00:23:38 (24240): wrapper (7.9.26016): starting
00:23:38 (24240): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\BOINC\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849950} normal block at 0x00000229A9EFC370, 8 bytes long.
Data: < ( ) > 00 00 28 AA 29 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848671} normal block at 0x00000229ABB56560, 1080 bytes long.
Data: < n > A0 6E 00 00 CD CD CD CD 80 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x00000229A9F04CA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
01:48:14 (7868): wrapper (7.9.26016): starting
01:48:14 (7868): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\BOINC\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849950} normal block at 0x000001AADD42C600, 8 bytes long.
Data: < > 00 00 93 DD AA 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848671} normal block at 0x000001AADF2E6AD0, 1080 bytes long.
Data: < > A0 B2 00 00 CD CD CD CD 94 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x000001AADD431CB0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
03:13:02 (35968): wrapper (7.9.26016): starting
03:13:02 (35968): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\BOINC\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849950} normal block at 0x00000245F8C0BF30, 8 bytes long.
Data: < E > 00 00 EF F8 45 02 00 00
..\lib\diagnostics_win.cpp(417) : {3848671} normal block at 0x00000245F8BFEE90, 1080 bytes long.
Data: < > C0 A1 00 00 CD CD CD CD 94 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x00000245F8C13490, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
05:52:41 (2416): wrapper (7.9.26016): starting
05:52:42 (2416): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\BOINC\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3849950} normal block at 0x000001B8004EC470, 8 bytes long.
Data: < > 00 00 8C 00 B8 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848671} normal block at 0x000001B8021A6AD0, 1080 bytes long.
Data: < Z 8 > C8 5A 00 00 CD CD CD CD 38 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x000001B8004F21B0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:02:09 (59040): wrapper (7.9.26016): starting
18:02:09 (59040): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\BOINC\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
18:42:32 (49604): wrapper (7.9.26016): starting
18:42:32 (49604): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\BOINC\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
21:39:14 (49604): C:/Windows/system32/cmd.exe exited; CPU time 9928.875000
21:39:14 (49604): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 252148664 bytes.
Dumping objects ->
{3850038} normal block at 0x000001E84139D4F0, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3850027} normal block at 0x000001E84304A420, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3850016} normal block at 0x000001E84304A360, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{3850005} normal block at 0x000001E843049340, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{3849994} normal block at 0x000001E843049640, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{3849963} normal block at 0x000001E84139CAE0, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {3849950} normal block at 0x000001E84136D3A0, 8 bytes long.
Data: < nAè > 00 00 6E 41 E8 01 00 00
{3848672} normal block at 0x000001E84136CC70, 8 bytes long.
Data: < î5Aè > 90 EE 35 41 E8 01 00 00
..\zip\boinc_zip.cpp(122) : {326} normal block at 0x000001E841372710, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{311} normal block at 0x000001E841368930, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{310} normal block at 0x000001E841378A60, 16 bytes long.
Data: < 7Aè > 88 99 37 41 E8 01 00 00 00 00 00 00 00 00 00 00
{309} normal block at 0x000001E841379320, 16 bytes long.
Data: <` 7Aè > 60 99 37 41 E8 01 00 00 00 00 00 00 00 00 00 00
{308} normal block at 0x000001E8413748A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{307} normal block at 0x000001E841378A10, 16 bytes long.
Data: <8 7Aè > 38 99 37 41 E8 01 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x000001E841378830, 16 bytes long.
Data: < 7Aè > 10 99 37 41 E8 01 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x000001E8413787E0, 16 bytes long.
Data: <è 7Aè > E8 98 37 41 E8 01 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x000001E8413789C0, 16 bytes long.
Data: <À 7Aè > C0 98 37 41 E8 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001E841370970, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{302} normal block at 0x000001E841378BA0, 16 bytes long.
Data: <ص6Aè > D8 B5 36 41 E8 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001E841374F60, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{300} normal block at 0x000001E841379410, 16 bytes long.
Data: <°µ6Aè > B0 B5 36 41 E8 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001E841379500, 16 bytes long.
Data: < µ6Aè > 88 B5 36 41 E8 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001E841379280, 16 bytes long.
Data: <`µ6Aè > 60 B5 36 41 E8 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001E8413792D0, 16 bytes long.
Data: <8µ6Aè > 38 B5 36 41 E8 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001E841379230, 16 bytes long.
Data: < µ6Aè > 10 B5 36 41 E8 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E841378DD0, 16 bytes long.
Data: <è´6Aè > E8 B4 36 41 E8 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E841374F00, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{292} normal block at 0x000001E841378970, 16 bytes long.
Data: <À´6Aè > C0 B4 36 41 E8 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E84136B4C0, 320 bytes long.
Data: <p‰7Aè O7Aè > 70 89 37 41 E8 01 00 00 00 4F 37 41 E8 01 00 00
{290} normal block at 0x000001E841378D80, 16 bytes long.
Data: <  7Aè > A0 98 37 41 E8 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E841378E70, 16 bytes long.
Data: <x 7Aè > 78 98 37 41 E8 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E841374A20, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{287} normal block at 0x000001E841378D30, 16 bytes long.
Data: <P 7Aè > 50 98 37 41 E8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E841374720, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{285} normal block at 0x000001E841378F10, 16 bytes long.
Data: < —7Aè > 98 97 37 41 E8 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E8413795F0, 16 bytes long.
Data: <p—7Aè > 70 97 37 41 E8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E841378CE0, 16 bytes long.
Data: <H—7Aè > 48 97 37 41 E8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E8413791E0, 16 bytes long.
Data: < —7Aè > 20 97 37 41 E8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E841378790, 16 bytes long.
Data: <ø–7Aè > F8 96 37 41 E8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E841378C90, 16 bytes long.
Data: <Ж7Aè > D0 96 37 41 E8 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E841379190, 16 bytes long.
Data: <° 7Aè > B0 07 37 41 E8 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E8413707B0, 40 bytes long.
Data: < ‘7Aè àÊ9Aè > 90 91 37 41 E8 01 00 00 E0 CA 39 41 E8 01 00 00
{276} normal block at 0x000001E841378F60, 16 bytes long.
Data: <°–7Aè > B0 96 37 41 E8 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E8413790F0, 16 bytes long.
Data: < –7Aè > 88 96 37 41 E8 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E841374540, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{273} normal block at 0x000001E841379140, 16 bytes long.
Data: <`–7Aè > 60 96 37 41 E8 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E841379660, 992 bytes long.
Data: <@‘7Aè @E7Aè > 40 91 37 41 E8 01 00 00 40 45 37 41 E8 01 00 00
{108} normal block at 0x000001E8413750E0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{107} normal block at 0x000001E84136CAE0, 16 bytes long.
Data: <@ 7Aè > 40 07 37 41 E8 01 00 00 00 00 00 00 00 00 00 00
{106} normal block at 0x000001E841370740, 40 bytes long.
Data: <àÊ6Aè àP7Aè > E0 CA 36 41 E8 01 00 00 E0 50 37 41 E8 01 00 00
{85} normal block at 0x000001E84136D0D0, 16 bytes long.
Data: < êQ ÷ > 80 EA 51 99 F7 7F 00 00 00 00 00 00 00 00 00 00
{84} normal block at 0x000001E84136D350, 16 bytes long.
Data: <@éQ ÷ > 40 E9 51 99 F7 7F 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x000001E84136CFE0, 16 bytes long.
Data: <øWN ÷ > F8 57 4E 99 F7 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000001E84136CE50, 16 bytes long.
Data: <ØWN ÷ > D8 57 4E 99 F7 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x000001E84136D3F0, 16 bytes long.
Data: <P N ÷ > 50 04 4E 99 F7 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x000001E84136C9F0, 16 bytes long.
Data: <0 N ÷ > 30 04 4E 99 F7 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x000001E84136CE00, 16 bytes long.
Data: <à N ÷ > E0 02 4E 99 F7 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x000001E84136CEA0, 16 bytes long.
Data: < N ÷ > 10 04 4E 99 F7 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000001E84136CEF0, 16 bytes long.
Data: <p N ÷ > 70 04 4E 99 F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001E84136CDB0, 16 bytes long.
Data: < ÀL ÷ > 18 C0 4C 99 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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