Task 38603085
| Name | BACE_A29_A26_r0_1-QUICO_ATM_GAFF2_NAGL_BACE-4-6-RND0775_0 |
| Workunit | 31557398 |
| Created | 10 Apr 2026, 12:01:09 UTC |
| Sent | 10 Apr 2026, 12:01:20 UTC |
| Report deadline | 15 Apr 2026, 12:01:20 UTC |
| Received | 11 Apr 2026, 5:27:57 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650231 |
| Run time | 10 hours 58 min 1 sec |
| CPU time | 8 hours 13 min 29 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,117.56 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 610.20 MB |
| Peak swap size | 3.62 GB |
| Peak disk usage | 3.04 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
07:38:41 (50940): wrapper (7.9.26016): starting
07:38:41 (50940): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A26_0.pdb
QB_A29_A26_0.xml
QB_A29_A26.inpcrd
QB_A29_A26_input.yaml
QB_A29_A26.pdb
QB_A29_A26.prmtop
QB_A29_A26_sys.xml
run.bat
run.sh
(xjvf input.tar.bz2)
QB_A29_A26_0.pdb
QB_A29_A26_0.xml
QB_A29_A26.inpcrd
QB_A29_A26_input.yaml
QB_A29_A26.pdb
QB_A29_A26.prmtop
QB_A29_A26_sys.xml
run.bat
run.sh
07:38:46 (31528): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:38:46 (31528): 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\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 'C:\ProgramData\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) : {1548} normal block at 0x0000019E6FDF62B0, 8 bytes long.
Data: < o > 00 00 DB 6F 9E 01 00 00
..\lib\diagnostics_win.cpp(417) : {315} normal block at 0x0000019E6FDF5980, 1080 bytes long.
Data: <p > 70 C5 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
12:10:40 (49196): wrapper (7.9.26016): starting
12:10:40 (49196): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1549} normal block at 0x00000201208D64E0, 8 bytes long.
Data: < > 00 00 C0 20 01 02 00 00
..\lib\diagnostics_win.cpp(417) : {316} normal block at 0x00000201208D5980, 1080 bytes long.
Data: <t > 74 B3 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
12:15:19 (49388): wrapper (7.9.26016): starting
12:15:19 (49388): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1549} normal block at 0x000001A7BF8868A0, 8 bytes long.
Data: < > 00 00 D8 BF A7 01 00 00
..\lib\diagnostics_win.cpp(417) : {316} normal block at 0x000001A7BF885980, 1080 bytes long.
Data: < V > F8 56 00 00 CD CD CD CD B4 00 00 00 00 00 00 00
Object dump complete.
13:33:00 (49428): wrapper (7.9.26016): starting
13:33:00 (49428): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1549} normal block at 0x00000203CC156E50, 8 bytes long.
Data: < G > 00 00 47 CC 03 02 00 00
..\lib\diagnostics_win.cpp(417) : {316} normal block at 0x00000203CC1558F0, 1080 bytes long.
Data: < > F8 D1 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
13:41:32 (48412): wrapper (7.9.26016): starting
13:41:32 (48412): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1549} normal block at 0x000001ED2F0D6490, 8 bytes long.
Data: < / > 00 00 08 2F ED 01 00 00
..\lib\diagnostics_win.cpp(417) : {316} normal block at 0x000001ED2F0D5980, 1080 bytes long.
Data: <\ > 5C CE 00 00 CD CD CD CD B8 01 00 00 00 00 00 00
Object dump complete.
13:47:11 (52128): wrapper (7.9.26016): starting
13:47:11 (52128): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1549} normal block at 0x000001A5270A6EE0, 8 bytes long.
Data: < _' > 00 00 5F 27 A5 01 00 00
..\lib\diagnostics_win.cpp(417) : {316} normal block at 0x000001A5270A5980, 1080 bytes long.
Data: < > 90 C4 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
15:32:03 (36016): wrapper (7.9.26016): starting
15:32:03 (36016): 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\2\tmp already exists.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1549} normal block at 0x0000021DA8DD6210, 8 bytes long.
Data: < & > 00 00 26 A9 1D 02 00 00
..\lib\diagnostics_win.cpp(417) : {316} normal block at 0x0000021DA8DD5980, 1080 bytes long.
Data: <p > 70 BC 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
Object dump complete.
15:33:54 (20944): wrapper (7.9.26016): starting
15:33:54 (20944): 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\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1549} normal block at 0x000001E3BD1E6620, 8 bytes long.
Data: < > 00 00 AE BE E3 01 00 00
..\lib\diagnostics_win.cpp(417) : {316} normal block at 0x000001E3BD1E5980, 1080 bytes long.
Data: < > FC B4 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
16:22:33 (51752): wrapper (7.9.26016): starting
16:22:33 (51752): 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\2\tmp already exists.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1549} normal block at 0x0000025A33A46850, 8 bytes long.
Data: < 3Z > 00 00 DA 33 5A 02 00 00
..\lib\diagnostics_win.cpp(417) : {316} normal block at 0x0000025A33A45980, 1080 bytes long.
Data: < > F0 C8 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
16:24:59 (50988): wrapper (7.9.26016): starting
16:24:59 (50988): 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\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
00:27:00 (50988): C:/Windows/system32/cmd.exe exited; CPU time 22435.046875
00:27:00 (50988): 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: 768371718 bytes.
Dumping objects ->
{1637} normal block at 0x000001CEE9F933B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1626} normal block at 0x000001CEE9F931F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1615} normal block at 0x000001CEE9F932D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1604} normal block at 0x000001CEE9F93420, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1593} normal block at 0x000001CEE9F93730, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1562} normal block at 0x000001CEE9F80B10, 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) : {1549} normal block at 0x000001CEE9F96D00, 8 bytes long.
Data: < > 00 00 F6 E9 CE 01 00 00
{317} normal block at 0x000001CEE9F96C10, 8 bytes long.
Data: < Y > 80 59 F9 E9 CE 01 00 00
{308} normal block at 0x000001CEE9F833D0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{307} normal block at 0x000001CEE9F96E40, 16 bytes long.
Data: < r > C8 72 F9 E9 CE 01 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x000001CEE9F96CB0, 16 bytes long.
Data: < r > A0 72 F9 E9 CE 01 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x000001CEE9F90600, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{304} normal block at 0x000001CEE9F963F0, 16 bytes long.
Data: <xr > 78 72 F9 E9 CE 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x000001CEE9F96BC0, 16 bytes long.
Data: <Pr > 50 72 F9 E9 CE 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x000001CEE9F96DF0, 16 bytes long.
Data: <(r > 28 72 F9 E9 CE 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001CEE9F96990, 16 bytes long.
Data: < r > 00 72 F9 E9 CE 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001CEE9F937A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{299} normal block at 0x000001CEE9F966C0, 16 bytes long.
Data: < > 08 FF F7 E9 CE 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001CEE9F90F60, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{297} normal block at 0x000001CEE9F96670, 16 bytes long.
Data: < > E0 FE F7 E9 CE 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001CEE9F96530, 16 bytes long.
Data: < > B8 FE F7 E9 CE 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001CEE9F96B70, 16 bytes long.
Data: < > 90 FE F7 E9 CE 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001CEE9F96A80, 16 bytes long.
Data: <h > 68 FE F7 E9 CE 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001CEE9F96DA0, 16 bytes long.
Data: <@ > 40 FE F7 E9 CE 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001CEE9F96350, 16 bytes long.
Data: < > 18 FE F7 E9 CE 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001CEE9F90B40, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{289} normal block at 0x000001CEE9F96A30, 16 bytes long.
Data: < > F0 FD F7 E9 CE 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001CEE9F7FDF0, 320 bytes long.
Data: <0j @ > 30 6A F9 E9 CE 01 00 00 40 0B F9 E9 CE 01 00 00
{287} normal block at 0x000001CEE9F96B20, 16 bytes long.
Data: < q > E0 71 F9 E9 CE 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001CEE9F963A0, 16 bytes long.
Data: < q > B8 71 F9 E9 CE 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001CEE9F90BA0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{284} normal block at 0x000001CEE9F96C60, 16 bytes long.
Data: < q > 90 71 F9 E9 CE 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001CEE9F90FC0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{282} normal block at 0x000001CEE9F969E0, 16 bytes long.
Data: < p > D8 70 F9 E9 CE 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001CEE9F968F0, 16 bytes long.
Data: < p > B0 70 F9 E9 CE 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001CEE9F962B0, 16 bytes long.
Data: < p > 88 70 F9 E9 CE 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001CEE9F96490, 16 bytes long.
Data: <`p > 60 70 F9 E9 CE 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001CEE9F967B0, 16 bytes long.
Data: <8p > 38 70 F9 E9 CE 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001CEE9F96620, 16 bytes long.
Data: < p > 10 70 F9 E9 CE 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001CEE9F96580, 16 bytes long.
Data: <`2 > 60 32 F9 E9 CE 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001CEE9F93260, 40 bytes long.
Data: < e > 80 65 F9 E9 CE 01 00 00 10 0B F8 E9 CE 01 00 00
{273} normal block at 0x000001CEE9F96760, 16 bytes long.
Data: < o > F0 6F F9 E9 CE 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001CEE9F96AD0, 16 bytes long.
Data: < o > C8 6F F9 E9 CE 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001CEE9F913E0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{270} normal block at 0x000001CEE9F96800, 16 bytes long.
Data: < o > A0 6F F9 E9 CE 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001CEE9F96FA0, 992 bytes long.
Data: < h > 00 68 F9 E9 CE 01 00 00 E0 13 F9 E9 CE 01 00 00
{105} normal block at 0x000001CEE9F90900, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{104} normal block at 0x000001CEE9F8AB30, 16 bytes long.
Data: < 5 > 00 35 F9 E9 CE 01 00 00 00 00 00 00 00 00 00 00
{103} normal block at 0x000001CEE9F93500, 40 bytes long.
Data: <0 > 30 AB F8 E9 CE 01 00 00 00 09 F9 E9 CE 01 00 00
{82} normal block at 0x000001CEE9F8B030, 16 bytes long.
Data: < y > 80 EA 79 1D F6 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x000001CEE9F8AE50, 16 bytes long.
Data: <@ y > 40 E9 79 1D F6 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x000001CEE9F8AFE0, 16 bytes long.
Data: < Wv > F8 57 76 1D F6 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x000001CEE9F8AC20, 16 bytes long.
Data: < Wv > D8 57 76 1D F6 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x000001CEE9F8A8B0, 16 bytes long.
Data: <P v > 50 04 76 1D F6 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x000001CEE9F8ACC0, 16 bytes long.
Data: <0 v > 30 04 76 1D F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001CEE9F8AF40, 16 bytes long.
Data: < v > E0 02 76 1D F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001CEE9F8A400, 16 bytes long.
Data: < v > 10 04 76 1D F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001CEE9F8AF90, 16 bytes long.
Data: <p v > 70 04 76 1D F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001CEE9F8A900, 16 bytes long.
Data: < t > 18 C0 74 1D F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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