Task 38642373
| Name | cdk8_A24_A01_r0_2-QUICO_ATM_GAFF2_NAGL_cdk8-4-6-RND7809_0 |
| Workunit | 31589087 |
| Created | 6 May 2026, 14:56:28 UTC |
| Sent | 6 May 2026, 14:56:34 UTC |
| Report deadline | 11 May 2026, 14:56:34 UTC |
| Received | 8 May 2026, 2:05:43 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 619480 |
| Run time | 21 hours 52 min 11 sec |
| CPU time | 6 hours 2 min 49 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 13,497.38 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 1,017.04 MB |
| Peak swap size | 5.72 GB |
| Peak disk usage | 3.52 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
09:02:52 (59636): wrapper (7.9.26016): starting
09:02:52 (59636): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A01_0.pdb
QB_A24_A01_0.xml
QB_A24_A01.inpcrd
QB_A24_A01_input.yaml
QB_A24_A01.pdb
QB_A24_A01.prmtop
QB_A24_A01_sys.xml
run.bat
run.sh
09:02:59 (59636): Library/usr/bin/tar.exe exited; CPU time 0.031250
09:02:59 (59636): 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\1\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\1\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) : {3835173} normal block at 0x000002462BE8B830, 8 bytes long.
Data: < -F > 00 00 9E 2D 46 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000002462BE7C510, 1080 bytes long.
Data: < % > B4 25 00 00 CD CD CD CD DC 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002462BE7F1A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:35:21 (40872): wrapper (7.9.26016): starting
19:35:21 (40872): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1520} normal block at 0x0000021951BE3970, 8 bytes long.
Data: < aS > 00 00 61 53 19 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x0000021951BE45C0, 1080 bytes long.
Data: < > FC C1 00 00 CD CD CD CD C0 01 00 00 00 00 00 00
Object dump complete.
02:32:16 (27476): wrapper (7.9.26016): starting
02:32:16 (27476): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1520} normal block at 0x000001E7759D2E20, 8 bytes long.
Data: < >w > 00 00 3E 77 E7 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001E7759D45B0, 1080 bytes long.
Data: < a > C8 61 00 00 CD CD CD CD C0 01 00 00 00 00 00 00
Object dump complete.
15:37:08 (61316): wrapper (7.9.26016): starting
15:37:08 (61316): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1520} normal block at 0x00000260BF323920, 8 bytes long.
Data: < ` > 00 00 C7 C0 60 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x00000260BF3245C0, 1080 bytes long.
Data: < j > D8 6A 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
16:27:48 (60980): wrapper (7.9.26016): starting
16:27:48 (60980): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
20:05:14 (60980): C:/Windows/system32/cmd.exe exited; CPU time 3527.218750
20:05:14 (60980): 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: 348912386 bytes.
Dumping objects ->
{1608} normal block at 0x00000186396A39C0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1597} normal block at 0x00000186396A3720, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1586} normal block at 0x00000186396A3B10, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1575} normal block at 0x00000186396A3CD0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1564} normal block at 0x00000186396A3AA0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1533} normal block at 0x000001863969FAA0, 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) : {1520} normal block at 0x00000186396A4B60, 8 bytes long.
Data: < : > 00 00 FA 3A 86 01 00 00
{304} normal block at 0x00000186396A46B0, 8 bytes long.
Data: <@Uj9 > 40 55 6A 39 86 01 00 00
{295} normal block at 0x000001863968E5A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x00000186396A4A20, 16 bytes long.
Data: <HTj9 > 48 54 6A 39 86 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000186396A4520, 16 bytes long.
Data: < Tj9 > 20 54 6A 39 86 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001863969E980, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x00000186396A4480, 16 bytes long.
Data: < Sj9 > F8 53 6A 39 86 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000186396A49D0, 16 bytes long.
Data: < Sj9 > D0 53 6A 39 86 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000186396A4980, 16 bytes long.
Data: < Sj9 > A8 53 6A 39 86 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000186396A4390, 16 bytes long.
Data: < Sj9 > 80 53 6A 39 86 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000186396A38E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x00000186396A4DE0, 16 bytes long.
Data: < h9 > A8 B4 68 39 86 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001863969E080, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x00000186396A4CF0, 16 bytes long.
Data: < h9 > 80 B4 68 39 86 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000186396A4890, 16 bytes long.
Data: <X h9 > 58 B4 68 39 86 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000186396A4750, 16 bytes long.
Data: <0 h9 > 30 B4 68 39 86 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000186396A42F0, 16 bytes long.
Data: < h9 > 08 B4 68 39 86 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000186396A42A0, 16 bytes long.
Data: < h9 > E0 B3 68 39 86 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000186396A5060, 16 bytes long.
Data: < h9 > B8 B3 68 39 86 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001863969E9E0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x00000186396A4C00, 16 bytes long.
Data: < h9 > 90 B3 68 39 86 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001863968B390, 320 bytes long.
Data: < Lj9 i9 > 00 4C 6A 39 86 01 00 00 E0 E9 69 39 86 01 00 00
{274} normal block at 0x00000186396A4D40, 16 bytes long.
Data: <`Sj9 > 60 53 6A 39 86 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000186396A44D0, 16 bytes long.
Data: <8Sj9 > 38 53 6A 39 86 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001863969E4A0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x00000186396A4FC0, 16 bytes long.
Data: < Sj9 > 10 53 6A 39 86 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001863969DFC0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x00000186396A4E80, 16 bytes long.
Data: <XRj9 > 58 52 6A 39 86 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000186396A43E0, 16 bytes long.
Data: <0Rj9 > 30 52 6A 39 86 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000186396A4D90, 16 bytes long.
Data: < Rj9 > 08 52 6A 39 86 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000186396A47A0, 16 bytes long.
Data: < Qj9 > E0 51 6A 39 86 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000186396A41B0, 16 bytes long.
Data: < Qj9 > B8 51 6A 39 86 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000186396A4E30, 16 bytes long.
Data: < Qj9 > 90 51 6A 39 86 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000186396A4430, 16 bytes long.
Data: < >j9 > 20 3E 6A 39 86 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000186396A3E20, 40 bytes long.
Data: <0Dj9 i9 > 30 44 6A 39 86 01 00 00 A0 FA 69 39 86 01 00 00
{260} normal block at 0x00000186396A5010, 16 bytes long.
Data: <pQj9 > 70 51 6A 39 86 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000186396A4340, 16 bytes long.
Data: <HQj9 > 48 51 6A 39 86 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001863969EAA0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x00000186396A4700, 16 bytes long.
Data: < Qj9 > 20 51 6A 39 86 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000186396A5120, 992 bytes long.
Data: < Gj9 i9 > 00 47 6A 39 86 01 00 00 A0 EA 69 39 86 01 00 00
{92} normal block at 0x000001863969E740, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000001863969C490, 16 bytes long.
Data: < ;j9 > F0 3B 6A 39 86 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000186396A3BF0, 40 bytes long.
Data: < i9 @ i9 > 90 C4 69 39 86 01 00 00 40 E7 69 39 86 01 00 00
{69} normal block at 0x000001863969C8A0, 16 bytes long.
Data: < > 80 EA 95 E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001863969C760, 16 bytes long.
Data: <@ > 40 E9 95 E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001863969C3F0, 16 bytes long.
Data: < W > F8 57 92 E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001863969C580, 16 bytes long.
Data: < W > D8 57 92 E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001863969BCC0, 16 bytes long.
Data: <P > 50 04 92 E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001863969C210, 16 bytes long.
Data: <0 > 30 04 92 E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001863969C7B0, 16 bytes long.
Data: < > E0 02 92 E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001863969BC70, 16 bytes long.
Data: < > 10 04 92 E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001863969C620, 16 bytes long.
Data: <p > 70 04 92 E4 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001863969BBD0, 16 bytes long.
Data: < > 18 C0 90 E4 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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