Task 38642506
| Name | cdk8_A31_A17_r0_5-QUICO_ATM_OpenFF23_NAGL_cdk8-4-6-RND9210_1 |
| Workunit | 31589202 |
| Created | 6 May 2026, 15:52:40 UTC |
| Sent | 6 May 2026, 15:52:46 UTC |
| Report deadline | 11 May 2026, 15:52:46 UTC |
| Received | 7 May 2026, 2:50:32 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 641051 |
| Run time | 5 hours 20 min 19 sec |
| CPU time | 5 hours 20 min 19 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 53,462.00 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 958.35 MB |
| Peak swap size | 13.41 GB |
| Peak disk usage | 3.29 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:38:01 (30520): wrapper (7.9.26016): starting
12:38:01 (30520): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A17_0.pdb
QB_A31_A17_0.xml
QB_A31_A17.inpcrd
QB_A31_A17_input.yaml
QB_A31_A17.pdb
QB_A31_A17.prmtop
QB_A31_A17_sys.xml
run.bat
run.sh
12:38:02 (30520): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:38:02 (30520): 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\32\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\32\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) : {3848941} normal block at 0x000001A1F7C6E750, 8 bytes long.
Data: < > 00 00 A9 F7 A1 01 00 00
..\lib\diagnostics_win.cpp(417) : {3847790} normal block at 0x000001A1F9D71BC0, 1080 bytes long.
Data: <lZ > 6C 5A 00 00 CD CD CD CD EC 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000001A1F7C653C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:05:42 (15872): wrapper (7.9.26016): starting
13:05:42 (15872): 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\32\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1455} normal block at 0x000001C148CC4BD0, 8 bytes long.
Data: < H > 00 00 AB 48 C1 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001C148CC5C40, 1080 bytes long.
Data: <t] \ > 74 5D 00 00 CD CD CD CD 5C 01 00 00 00 00 00 00
Object dump complete.
14:08:42 (20008): wrapper (7.9.26016): starting
14:08:42 (20008): 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\32\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1455} normal block at 0x000001E60DB34900, 8 bytes long.
Data: < > 00 00 9E 0D E6 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001E60DB35C40, 1080 bytes long.
Data: < d > B8 96 00 00 CD CD CD CD 64 01 00 00 00 00 00 00
Object dump complete.
14:20:30 (24604): wrapper (7.9.26016): starting
14:20:30 (24604): 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\32\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1455} normal block at 0x0000023266775670, 8 bytes long.
Data: < of2 > 00 00 6F 66 32 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000023266775C40, 1080 bytes long.
Data: < \ > 94 14 00 00 CD CD CD CD 5C 01 00 00 00 00 00 00
Object dump complete.
14:32:39 (25776): wrapper (7.9.26016): starting
14:32:39 (25776): 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\32\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1455} normal block at 0x0000025DD7F55530, 8 bytes long.
Data: < ] > 00 00 D1 D7 5D 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000025DD7F55C40, 1080 bytes long.
Data: < @ \ > E0 40 00 00 CD CD CD CD 5C 01 00 00 00 00 00 00
Object dump complete.
15:56:55 (27964): wrapper (7.9.26016): starting
15:56:55 (27964): 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\32\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
20:00:49 (27964): C:/Windows/system32/cmd.exe exited; CPU time 14914.234375
20:00:49 (27964): 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: 278148885 bytes.
Dumping objects ->
{1543} normal block at 0x00000254B7F34130, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1532} normal block at 0x00000254B7F34050, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1521} normal block at 0x00000254B7F34670, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1510} normal block at 0x00000254B7F34440, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1499} normal block at 0x00000254B7F34750, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1468} normal block at 0x00000254B7F284D0, 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) : {1455} normal block at 0x00000254B7F357B0, 8 bytes long.
Data: < T > 00 00 CC B7 54 02 00 00
{305} normal block at 0x00000254B7F35440, 8 bytes long.
Data: <@\ T > 40 5C F3 B7 54 02 00 00
{296} normal block at 0x00000254B7F30450, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x00000254B7F34EA0, 16 bytes long.
Data: <H[ T > 48 5B F3 B7 54 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x00000254B7F35760, 16 bytes long.
Data: < [ T > 20 5B F3 B7 54 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000254B7F2FA70, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x00000254B7F35580, 16 bytes long.
Data: < Z T > F8 5A F3 B7 54 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000254B7F35490, 16 bytes long.
Data: < Z T > D0 5A F3 B7 54 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000254B7F34A40, 16 bytes long.
Data: < Z T > A8 5A F3 B7 54 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000254B7F35670, 16 bytes long.
Data: < Z T > 80 5A F3 B7 54 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000254B7F346E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x00000254B7F34F90, 16 bytes long.
Data: <8 T > 38 DF F1 B7 54 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000254B7F2ECF0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x00000254B7F35080, 16 bytes long.
Data: < T > 10 DF F1 B7 54 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000254B7F353F0, 16 bytes long.
Data: < T > E8 DE F1 B7 54 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000254B7F34FE0, 16 bytes long.
Data: < T > C0 DE F1 B7 54 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000254B7F34E00, 16 bytes long.
Data: < T > 98 DE F1 B7 54 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000254B7F35530, 16 bytes long.
Data: <p T > 70 DE F1 B7 54 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000254B7F356C0, 16 bytes long.
Data: <H T > 48 DE F1 B7 54 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000254B7F2EC90, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x00000254B7F34F40, 16 bytes long.
Data: < T > 20 DE F1 B7 54 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000254B7F1DE20, 320 bytes long.
Data: <@O T T > 40 4F F3 B7 54 02 00 00 90 EC F2 B7 54 02 00 00
{275} normal block at 0x00000254B7F34BD0, 16 bytes long.
Data: <`Z T > 60 5A F3 B7 54 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000254B7F34900, 16 bytes long.
Data: <8Z T > 38 5A F3 B7 54 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000254B7F2F5F0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x00000254B7F34B80, 16 bytes long.
Data: < Z T > 10 5A F3 B7 54 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000254B7F2F530, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x00000254B7F34EF0, 16 bytes long.
Data: <XY T > 58 59 F3 B7 54 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000254B7F348B0, 16 bytes long.
Data: <0Y T > 30 59 F3 B7 54 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000254B7F34B30, 16 bytes long.
Data: < Y T > 08 59 F3 B7 54 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000254B7F35030, 16 bytes long.
Data: < X T > E0 58 F3 B7 54 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000254B7F34D10, 16 bytes long.
Data: < X T > B8 58 F3 B7 54 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000254B7F353A0, 16 bytes long.
Data: < X T > 90 58 F3 B7 54 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000254B7F35260, 16 bytes long.
Data: < E T > 20 45 F3 B7 54 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000254B7F34520, 40 bytes long.
Data: <`R T T > 60 52 F3 B7 54 02 00 00 D0 84 F2 B7 54 02 00 00
{261} normal block at 0x00000254B7F35350, 16 bytes long.
Data: <pX T > 70 58 F3 B7 54 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000254B7F354E0, 16 bytes long.
Data: <HX T > 48 58 F3 B7 54 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000254B7F2F170, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x00000254B7F34860, 16 bytes long.
Data: < X T > 20 58 F3 B7 54 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000254B7F35820, 992 bytes long.
Data: <`H T p T > 60 48 F3 B7 54 02 00 00 70 F1 F2 B7 54 02 00 00
{93} normal block at 0x00000254B7F2EFF0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x00000254B7F2E250, 16 bytes long.
Data: < T > 80 EA F1 B7 54 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x00000254B7F1EA80, 40 bytes long.
Data: <P T T > 50 E2 F2 B7 54 02 00 00 F0 EF F2 B7 54 02 00 00
{70} normal block at 0x00000254B7F2E1B0, 16 bytes long.
Data: < > 80 EA B0 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000254B7F2E160, 16 bytes long.
Data: <@ > 40 E9 B0 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000254B7F2DCB0, 16 bytes long.
Data: < W > F8 57 AD 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000254B7F2EA20, 16 bytes long.
Data: < W > D8 57 AD 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000254B7F2DC10, 16 bytes long.
Data: <P > 50 04 AD 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000254B7F2E480, 16 bytes long.
Data: <0 > 30 04 AD 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000254B7F2E2A0, 16 bytes long.
Data: < > E0 02 AD 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000254B7F2DBC0, 16 bytes long.
Data: < > 10 04 AD 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000254B7F2E3E0, 16 bytes long.
Data: <p > 70 04 AD 9E F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000254B7F2E750, 16 bytes long.
Data: < > 18 C0 AB 9E F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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