Task 38609749
| Name | p38_A16_A08_r0_5-QUICO_ATM_OpenFF_p38-2-6-RND3742_0 |
| Workunit | 31562753 |
| Created | 15 Apr 2026, 2:38:26 UTC |
| Sent | 15 Apr 2026, 2:38:35 UTC |
| Report deadline | 20 Apr 2026, 2:38:35 UTC |
| Received | 16 Apr 2026, 16:25:25 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 625832 |
| Run time | 7 hours 56 min 54 sec |
| CPU time | 7 hours 36 min 38 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,076.24 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 654.84 MB |
| Peak swap size | 5.24 GB |
| Peak disk usage | 3.09 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
04:41:35 (6292): wrapper (7.9.26016): starting
04:41:35 (6292): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A08_0.pdb
QB_A16_A08_0.xml
QB_A16_A08.inpcrd
QB_A16_A08_input.yaml
QB_A16_A08.pdb
QB_A16_A08.prmtop
QB_A16_A08_sys.xml
run.bat
run.sh
04:41:37 (6292): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:41:37 (6292): 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:\BoincmData\slots\13\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:\BoincmData\slots\13\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) : {3835372} normal block at 0x000001F9DABCD0F0, 8 bytes long.
Data: < > 00 00 01 DB F9 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001F9DABBDA20, 1080 bytes long.
Data: < < > 1C 3C 00 00 CD CD CD CD 18 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001F9DABC08D0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:50:19 (13388): wrapper (7.9.26016): starting
10:50:19 (13388): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "D:\BoincmData\slots\13\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1719} normal block at 0x00000222DFCF5C00, 8 bytes long.
Data: < " > 00 00 16 E0 22 02 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x00000222DFCF6950, 1080 bytes long.
Data: <XB > 58 42 00 00 CD CD CD CD C0 01 00 00 00 00 00 00
Object dump complete.
18:26:47 (13040): wrapper (7.9.26016): starting
18:26:47 (13040): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "D:\BoincmData\slots\13\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1719} normal block at 0x000001D7C9816140, 8 bytes long.
Data: < * > 00 00 2A CB D7 01 00 00
..\lib\diagnostics_win.cpp(417) : {303} normal block at 0x000001D7C9816C60, 1080 bytes long.
Data: < > F8 09 00 00 CD CD CD CD C4 01 00 00 00 00 00 00
Object dump complete.
14:24:26 (9840): wrapper (7.9.26016): starting
14:24:27 (9840): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "D:\BoincmData\slots\13\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
18:24:34 (9840): C:/Windows/system32/cmd.exe exited; CPU time 13820.484375
18:24:34 (9840): 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: 210656576 bytes.
Dumping objects ->
{1809} normal block at 0x0000023BACFE4B30, 48 bytes long.
Data: <PATH=D:\BoincmDa> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 6D 44 61
{1798} normal block at 0x0000023BACFDF940, 32 bytes long.
Data: <HOME=D:\BoincmDa> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 6D 44 61
{1787} normal block at 0x0000023BACFE0240, 32 bytes long.
Data: <TMP=D:\BoincmDat> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 6D 44 61 74
{1776} normal block at 0x0000023BACFDF8E0, 32 bytes long.
Data: <TEMP=D:\BoincmDa> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 6D 44 61
{1765} normal block at 0x0000023BACFE01E0, 32 bytes long.
Data: <TMPDIR=D:\Boincm> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 6D
{1734} normal block at 0x0000023BACFE49E0, 48 bytes long.
Data: <PATH=D:\BoincmDa> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 6D 44 61
..\api\boinc_api.cpp(309) : {1721} normal block at 0x0000023BACFE5C40, 8 bytes long.
Data: < , ; > 00 00 2C AD 3B 02 00 00
{306} normal block at 0x0000023BACFE6190, 8 bytes long.
Data: < h ; > F0 68 FE AC 3B 02 00 00
{297} normal block at 0x0000023BACFCF000, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x0000023BACFE55B0, 16 bytes long.
Data: < g ; > F8 67 FE AC 3B 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000023BACFE5D80, 16 bytes long.
Data: < g ; > D0 67 FE AC 3B 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000023BACFDF9A0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x0000023BACFE5BF0, 16 bytes long.
Data: < g ; > A8 67 FE AC 3B 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000023BACFE5CE0, 16 bytes long.
Data: < g ; > 80 67 FE AC 3B 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000023BACFE5BA0, 16 bytes long.
Data: <Xg ; > 58 67 FE AC 3B 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000023BACFE5C90, 16 bytes long.
Data: <0g ; > 30 67 FE AC 3B 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000023BACFE4AC0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x0000023BACFE5650, 16 bytes long.
Data: < ; > 88 E7 FC AC 3B 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000023BACFE03C0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x0000023BACFE5B50, 16 bytes long.
Data: <` ; > 60 E7 FC AC 3B 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000023BACFE5B00, 16 bytes long.
Data: <8 ; > 38 E7 FC AC 3B 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000023BACFE60F0, 16 bytes long.
Data: < ; > 10 E7 FC AC 3B 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000023BACFE5AB0, 16 bytes long.
Data: < ; > E8 E6 FC AC 3B 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023BACFE5830, 16 bytes long.
Data: < ; > C0 E6 FC AC 3B 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023BACFE5D30, 16 bytes long.
Data: < ; > 98 E6 FC AC 3B 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000023BACFDFE20, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x0000023BACFE5A60, 16 bytes long.
Data: <p ; > 70 E6 FC AC 3B 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000023BACFCE670, 320 bytes long.
Data: <`Z ; ; > 60 5A FE AC 3B 02 00 00 20 FE FD AC 3B 02 00 00
{276} normal block at 0x0000023BACFE5A10, 16 bytes long.
Data: < g ; > 10 67 FE AC 3B 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023BACFE5FB0, 16 bytes long.
Data: < f ; > E8 66 FE AC 3B 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000023BACFDFB20, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x0000023BACFE5740, 16 bytes long.
Data: < f ; > C0 66 FE AC 3B 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000023BACFDF820, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x0000023BACFE5970, 16 bytes long.
Data: < f ; > 08 66 FE AC 3B 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000023BACFE57E0, 16 bytes long.
Data: < e ; > E0 65 FE AC 3B 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000023BACFE5920, 16 bytes long.
Data: < e ; > B8 65 FE AC 3B 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000023BACFE58D0, 16 bytes long.
Data: < e ; > 90 65 FE AC 3B 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023BACFE5790, 16 bytes long.
Data: <he ; > 68 65 FE AC 3B 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000023BACFE6230, 16 bytes long.
Data: <@e ; > 40 65 FE AC 3B 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023BACFE5880, 16 bytes long.
Data: <@N ; > 40 4E FE AC 3B 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000023BACFE4E40, 40 bytes long.
Data: < X ; I ; > 80 58 FE AC 3B 02 00 00 E0 49 FE AC 3B 02 00 00
{262} normal block at 0x0000023BACFE60A0, 16 bytes long.
Data: < e ; > 20 65 FE AC 3B 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000023BACFE5510, 16 bytes long.
Data: < d ; > F8 64 FE AC 3B 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000023BACFDFDC0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x0000023BACFE5F60, 16 bytes long.
Data: < d ; > D0 64 FE AC 3B 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000023BACFE64D0, 992 bytes long.
Data: <`_ ; ; > 60 5F FE AC 3B 02 00 00 C0 FD FD AC 3B 02 00 00
{94} normal block at 0x0000023BACFE0000, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x0000023BACFDD6E0, 16 bytes long.
Data: <p ; > 70 03 FD AC 3B 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000023BACFD0370, 40 bytes long.
Data: < ; ; > E0 D6 FD AC 3B 02 00 00 00 00 FE AC 3B 02 00 00
{71} normal block at 0x0000023BACFDDC80, 16 bytes long.
Data: < % > 80 EA 25 ED F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000023BACFDD8C0, 16 bytes long.
Data: <@ % > 40 E9 25 ED F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000023BACFDD870, 16 bytes long.
Data: < W" > F8 57 22 ED F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000023BACFDD730, 16 bytes long.
Data: < W" > D8 57 22 ED F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000023BACFDDE60, 16 bytes long.
Data: <P " > 50 04 22 ED F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000023BACFDDE10, 16 bytes long.
Data: <0 " > 30 04 22 ED F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000023BACFDE090, 16 bytes long.
Data: < " > E0 02 22 ED F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000023BACFDD4B0, 16 bytes long.
Data: < " > 10 04 22 ED F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000023BACFDDD70, 16 bytes long.
Data: <p " > 70 04 22 ED F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000023BACFDDFA0, 16 bytes long.
Data: < > 18 C0 20 ED F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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