Task 38603695
| Name | PTP1B_A12_A20_r0_2-QUICO_ATM_GAFF2_NAGL_PTP1B-1-6-RND9371_0 |
| Workunit | 31557921 |
| Created | 11 Apr 2026, 0:46:47 UTC |
| Sent | 11 Apr 2026, 0:46:48 UTC |
| Report deadline | 16 Apr 2026, 0:46:48 UTC |
| Received | 12 Apr 2026, 17:23:03 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650188 |
| Run time | 4 hours 6 min 56 sec |
| CPU time | 3 hours 38 min 57 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 19,417.42 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 626.86 MB |
| Peak swap size | 4.51 GB |
| Peak disk usage | 4.09 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
20:47:40 (29780): wrapper (7.9.26016): starting
20:47:40 (29780): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A20_0.pdb
QB_A12_A20_0.xml
QB_A12_A20.inpcrd
QB_A12_A20_input.yaml
QB_A12_A20.pdb
QB_A12_A20.prmtop
QB_A12_A20_sys.xml
run.bat
run.sh
20:47:41 (29780): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:47:41 (29780): 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\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 'C:\ProgramData\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) : {3835165} normal block at 0x0000020F8CBC0690, 8 bytes long.
Data: < > 00 00 B9 8C 0F 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x0000020F8CBEAB10, 1080 bytes long.
Data: <h > 68 08 00 00 CD CD CD CD E0 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000020F8CBB74C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
21:11:23 (26552): wrapper (7.9.26016): starting
21:11:23 (26552): 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\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1508} normal block at 0x000001E2D3E349B0, 8 bytes long.
Data: < . > 00 00 2E D4 E2 01 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001E2D3E359F0, 1080 bytes long.
Data: <L: P > 4C 3A 00 00 CD CD CD CD 50 01 00 00 00 00 00 00
Object dump complete.
21:16:31 (5584): wrapper (7.9.26016): starting
21:16:31 (5584): 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\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1508} normal block at 0x000001CCE7C45190, 8 bytes long.
Data: < > 00 00 C0 E7 CC 01 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001CCE7C45EB0, 1080 bytes long.
Data: < r P > E8 72 00 00 CD CD CD CD 50 01 00 00 00 00 00 00
Object dump complete.
14:03:04 (16548): wrapper (7.9.26016): starting
14:03:04 (16548): 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\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1508} normal block at 0x000001A4F7F94B60, 8 bytes long.
Data: < + > 00 00 2B F8 A4 01 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001A4F7F95D60, 1080 bytes long.
Data: <T] > 54 5D 00 00 CD CD CD CD C0 00 00 00 00 00 00 00
Object dump complete.
14:17:55 (14828): wrapper (7.9.26016): starting
14:17:55 (14828): 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\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1508} normal block at 0x000002A92CC161B0, 8 bytes long.
Data: < - > 00 00 0B 2D A9 02 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000002A92CC172C0, 1080 bytes long.
Data: <$4 > 24 34 00 00 CD CD CD CD B8 00 00 00 00 00 00 00
Object dump complete.
15:03:19 (27424): wrapper (7.9.26016): starting
15:03:19 (27424): 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\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1508} normal block at 0x0000012B34624E10, 8 bytes long.
Data: < Y4+ > 00 00 59 34 2B 01 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x0000012B34625BD0, 1080 bytes long.
Data: < o H > E4 6F 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
15:42:39 (14464): wrapper (7.9.26016): starting
15:42:39 (14464): 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\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1508} normal block at 0x000002AE0FD75580, 8 bytes long.
Data: < > 00 00 D4 0F AE 02 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000002AE0FD76460, 1080 bytes long.
Data: <8 > 38 0F 00 00 CD CD CD CD B8 00 00 00 00 00 00 00
Object dump complete.
15:47:49 (25964): wrapper (7.9.26016): starting
15:47:49 (25964): 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\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1508} normal block at 0x0000022A781A7080, 8 bytes long.
Data: < lx* > 00 00 6C 78 2A 02 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x0000022A781A7C40, 1080 bytes long.
Data: < c 8 > E0 63 00 00 CD CD CD CD 38 01 00 00 00 00 00 00
Object dump complete.
16:49:37 (12960): wrapper (7.9.26016): starting
16:49:37 (12960): 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\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1508} normal block at 0x0000017BD1F45B60, 8 bytes long.
Data: < 0 { > 00 00 30 D2 7B 01 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x0000017BD1F45FF0, 1080 bytes long.
Data: <, P > 2C 1D 00 00 CD CD CD CD 50 01 00 00 00 00 00 00
Object dump complete.
09:51:02 (1744): wrapper (7.9.26016): starting
09:51:02 (1744): 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\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1508} normal block at 0x000001E8AC5B5690, 8 bytes long.
Data: < > 00 00 8A AC E8 01 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001E8AC5B5D00, 1080 bytes long.
Data: < V H > 80 56 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
Object dump complete.
10:12:24 (17508): wrapper (7.9.26016): starting
10:12:24 (17508): 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\4\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1508} normal block at 0x000001CA0B9250F0, 8 bytes long.
Data: < > 00 00 8F 0B CA 01 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001CA0B925D00, 1080 bytes long.
Data: < \ > C0 0F 00 00 CD CD CD CD 5C 01 00 00 00 00 00 00
Object dump complete.
10:17:26 (12372): wrapper (7.9.26016): starting
10:17:26 (12372): 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\4\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
13:22:09 (12372): C:/Windows/system32/cmd.exe exited; CPU time 9866.734375
13:22:09 (12372): 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: 244569378 bytes.
Dumping objects ->
{1596} normal block at 0x000001B9360746C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1585} normal block at 0x000001B936074650, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1574} normal block at 0x000001B9360742D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1563} normal block at 0x000001B936074260, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1552} normal block at 0x000001B936074110, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1521} normal block at 0x000001B93605D6F0, 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) : {1508} normal block at 0x000001B936074C90, 8 bytes long.
Data: < 5 > 00 00 FD 35 B9 01 00 00
{308} normal block at 0x000001B9360750F0, 8 bytes long.
Data: < ] 6 > 00 5D 07 36 B9 01 00 00
{299} normal block at 0x000001B936066A00, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000001B936074B50, 16 bytes long.
Data: < \ 6 > 08 5C 07 36 B9 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001B9360757D0, 16 bytes long.
Data: < [ 6 > E0 5B 07 36 B9 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001B936070370, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000001B936074F10, 16 bytes long.
Data: < [ 6 > B8 5B 07 36 B9 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001B936075230, 16 bytes long.
Data: < [ 6 > 90 5B 07 36 B9 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001B9360753C0, 16 bytes long.
Data: <h[ 6 > 68 5B 07 36 B9 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001B936075820, 16 bytes long.
Data: <@[ 6 > 40 5B 07 36 B9 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001B936074420, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000001B936075500, 16 bytes long.
Data: < 6 > C8 FD 05 36 B9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B9360702B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000001B9360752D0, 16 bytes long.
Data: < 6 > A0 FD 05 36 B9 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B936075410, 16 bytes long.
Data: <x 6 > 78 FD 05 36 B9 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B9360750A0, 16 bytes long.
Data: <P 6 > 50 FD 05 36 B9 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B936075690, 16 bytes long.
Data: <( 6 > 28 FD 05 36 B9 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B936074CE0, 16 bytes long.
Data: < 6 > 00 FD 05 36 B9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001B936074DD0, 16 bytes long.
Data: < 6 > D8 FC 05 36 B9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B936070490, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000001B936075000, 16 bytes long.
Data: < 6 > B0 FC 05 36 B9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001B93605FCB0, 320 bytes long.
Data: < P 6 6 > 00 50 07 36 B9 01 00 00 90 04 07 36 B9 01 00 00
{278} normal block at 0x000001B9360751E0, 16 bytes long.
Data: < [ 6 > 20 5B 07 36 B9 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B936075050, 16 bytes long.
Data: < Z 6 > F8 5A 07 36 B9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B93606FF50, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000001B936074920, 16 bytes long.
Data: < Z 6 > D0 5A 07 36 B9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B936070430, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000001B936074AB0, 16 bytes long.
Data: < Z 6 > 18 5A 07 36 B9 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001B936074A60, 16 bytes long.
Data: < Y 6 > F0 59 07 36 B9 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B936074C40, 16 bytes long.
Data: < Y 6 > C8 59 07 36 B9 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001B936075320, 16 bytes long.
Data: < Y 6 > A0 59 07 36 B9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B936075370, 16 bytes long.
Data: <xY 6 > 78 59 07 36 B9 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B936074A10, 16 bytes long.
Data: <PY 6 > 50 59 07 36 B9 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B936075640, 16 bytes long.
Data: < C 6 > B0 43 07 36 B9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001B9360743B0, 40 bytes long.
Data: <@V 6 6 > 40 56 07 36 B9 01 00 00 F0 D6 05 36 B9 01 00 00
{264} normal block at 0x000001B936075870, 16 bytes long.
Data: <0Y 6 > 30 59 07 36 B9 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B936075280, 16 bytes long.
Data: < Y 6 > 08 59 07 36 B9 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B936070130, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000001B936074B00, 16 bytes long.
Data: < X 6 > E0 58 07 36 B9 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B9360758E0, 992 bytes long.
Data: < K 6 0 6 > 00 4B 07 36 B9 01 00 00 30 01 07 36 B9 01 00 00
{96} normal block at 0x000001B936070670, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000001B93606F530, 16 bytes long.
Data: < 6 > 80 D6 05 36 B9 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001B93605D680, 40 bytes long.
Data: <0 6 p 6 > 30 F5 06 36 B9 01 00 00 70 06 07 36 B9 01 00 00
{73} normal block at 0x000001B93606FA80, 16 bytes long.
Data: < > 80 EA 08 DE F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001B93606F030, 16 bytes long.
Data: <@ > 40 E9 08 DE F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001B93606F6C0, 16 bytes long.
Data: < W > F8 57 05 DE F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001B93606F5D0, 16 bytes long.
Data: < W > D8 57 05 DE F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001B93606FB70, 16 bytes long.
Data: <P > 50 04 05 DE F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001B93606EF40, 16 bytes long.
Data: <0 > 30 04 05 DE F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001B93606EFE0, 16 bytes long.
Data: < > E0 02 05 DE F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001B93606F8A0, 16 bytes long.
Data: < > 10 04 05 DE F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001B93606FC60, 16 bytes long.
Data: <p > 70 04 05 DE F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B93606F170, 16 bytes long.
Data: < > 18 C0 03 DE F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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