Task 38608567
| Name | MCL1_A36_A33_r0_5-QUICO_ATM_OpenFF_MCL1-1-6-RND5757_0 |
| Workunit | 31561838 |
| Created | 14 Apr 2026, 16:57:40 UTC |
| Sent | 14 Apr 2026, 16:57:46 UTC |
| Report deadline | 19 Apr 2026, 16:57:46 UTC |
| Received | 15 Apr 2026, 10:57:07 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 625304 |
| Run time | 2 hours 53 min 29 sec |
| CPU time | 2 hours 52 min 22 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 31,080.21 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 442.68 MB |
| Peak swap size | 6.60 GB |
| Peak disk usage | 2.92 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:02:42 (10960): wrapper (7.9.26016): starting
19:02:42 (10960): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A36_A33_0.pdb
QB_A36_A33_0.xml
QB_A36_A33.inpcrd
QB_A36_A33_input.yaml
QB_A36_A33.pdb
QB_A36_A33.prmtop
QB_A36_A33_sys.xml
run.bat
run.sh
19:02:43 (10960): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:02:43 (10960): 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 'E:\Programme\Boinc\Data\slots\0\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 'E:\Programme\Boinc\Data\slots\0\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) : {3835114} normal block at 0x000001EAD1EC70F0, 8 bytes long.
Data: < > 00 00 EA D1 EA 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x000001EAD3AF1E20, 1080 bytes long.
Data: <l@ > 6C 40 00 00 CD CD CD CD B8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000001EAD1ECC3C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
07:57:16 (10656): wrapper (7.9.26016): starting
07:57:16 (10656): 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 "E:\Programme\Boinc\Data\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1462} normal block at 0x0000023A93562270, 8 bytes long.
Data: < : > 00 00 E5 94 3A 02 00 00
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x0000023A935638C0, 1080 bytes long.
Data: < P P > A0 50 00 00 CD CD CD CD 50 01 00 00 00 00 00 00
Object dump complete.
11:30:46 (5148): wrapper (7.9.26016): starting
11:30:46 (5148): 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 "E:\Programme\Boinc\Data\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
12:56:48 (5148): C:/Windows/system32/cmd.exe exited; CPU time 5205.843750
12:56:48 (5148): called boinc_finish(0)
0 bytes in 0 Free Blocks.
272 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: 89114199 bytes.
Dumping objects ->
{1550} normal block at 0x00000179751148F0, 64 bytes long.
Data: <PATH=E:\Programm> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 6D
{1539} normal block at 0x000001797510D190, 48 bytes long.
Data: <HOME=E:\Programm> 48 4F 4D 45 3D 45 3A 5C 50 72 6F 67 72 61 6D 6D
{1528} normal block at 0x000001797510D040, 48 bytes long.
Data: <TMP=E:\Programme> 54 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 6D 65
{1517} normal block at 0x000001797510CDA0, 48 bytes long.
Data: <TEMP=E:\Programm> 54 45 4D 50 3D 45 3A 5C 50 72 6F 67 72 61 6D 6D
{1506} normal block at 0x000001797510CE80, 48 bytes long.
Data: <TMPDIR=E:\Progra> 54 4D 50 44 49 52 3D 45 3A 5C 50 72 6F 67 72 61
{1475} normal block at 0x00000179750FCAE0, 64 bytes long.
Data: <PATH=E:\Programm> 50 41 54 48 3D 45 3A 5C 50 72 6F 67 72 61 6D 6D
..\api\boinc_api.cpp(309) : {1462} normal block at 0x0000017975114880, 8 bytes long.
Data: < uy > 00 00 0C 75 79 01 00 00
{303} normal block at 0x00000179751146A0, 8 bytes long.
Data: < N uy > C0 4E 11 75 79 01 00 00
{294} normal block at 0x00000179750F5B50, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{293} normal block at 0x0000017975114740, 16 bytes long.
Data: < M uy > C8 4D 11 75 79 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000017975113980, 16 bytes long.
Data: < M uy > A0 4D 11 75 79 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001797510E3C0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{290} normal block at 0x0000017975114600, 16 bytes long.
Data: <xM uy > 78 4D 11 75 79 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000017975113C50, 16 bytes long.
Data: <PM uy > 50 4D 11 75 79 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000179751145B0, 16 bytes long.
Data: <(M uy > 28 4D 11 75 79 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000017975114560, 16 bytes long.
Data: < M uy > 00 4D 11 75 79 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001797510CD30, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{285} normal block at 0x0000017975114510, 16 bytes long.
Data: < Z uy > E8 5A 0F 75 79 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001797510ECC0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{283} normal block at 0x0000017975113AC0, 16 bytes long.
Data: < Z uy > C0 5A 0F 75 79 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000179751144C0, 16 bytes long.
Data: < Z uy > 98 5A 0F 75 79 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000179751143D0, 16 bytes long.
Data: <pZ uy > 70 5A 0F 75 79 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000017975114240, 16 bytes long.
Data: <HZ uy > 48 5A 0F 75 79 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000017975113B60, 16 bytes long.
Data: < Z uy > 20 5A 0F 75 79 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000017975114830, 16 bytes long.
Data: < Y uy > F8 59 0F 75 79 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001797510E6C0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{275} normal block at 0x0000017975114380, 16 bytes long.
Data: < Y uy > D0 59 0F 75 79 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000179750F59D0, 320 bytes long.
Data: < C uy uy > 80 43 11 75 79 01 00 00 C0 E6 10 75 79 01 00 00
{273} normal block at 0x0000017975114420, 16 bytes long.
Data: < L uy > E0 4C 11 75 79 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000017975113BB0, 16 bytes long.
Data: < L uy > B8 4C 11 75 79 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001797510E240, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{270} normal block at 0x0000017975113DE0, 16 bytes long.
Data: < L uy > 90 4C 11 75 79 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001797510EF00, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{268} normal block at 0x00000179751141F0, 16 bytes long.
Data: < K uy > D8 4B 11 75 79 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000017975114060, 16 bytes long.
Data: < K uy > B0 4B 11 75 79 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000017975113F20, 16 bytes long.
Data: < K uy > 88 4B 11 75 79 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000017975113ED0, 16 bytes long.
Data: <`K uy > 60 4B 11 75 79 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000017975113E30, 16 bytes long.
Data: <8K uy > 38 4B 11 75 79 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000017975114650, 16 bytes long.
Data: < K uy > 10 4B 11 75 79 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000017975113A20, 16 bytes long.
Data: < uy > F0 CE 10 75 79 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001797510CEF0, 40 bytes long.
Data: < : uy uy > 20 3A 11 75 79 01 00 00 E0 CA 0F 75 79 01 00 00
{259} normal block at 0x0000017975113E80, 16 bytes long.
Data: < J uy > F0 4A 11 75 79 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000179751146F0, 16 bytes long.
Data: < J uy > C8 4A 11 75 79 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001797510E600, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{256} normal block at 0x0000017975114150, 16 bytes long.
Data: < J uy > A0 4A 11 75 79 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000017975114AA0, 992 bytes long.
Data: <PA uy uy > 50 41 11 75 79 01 00 00 00 E6 10 75 79 01 00 00
{91} normal block at 0x000001797510EB40, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{90} normal block at 0x00000179751086B0, 16 bytes long.
Data: < uy > 20 D1 10 75 79 01 00 00 00 00 00 00 00 00 00 00
{89} normal block at 0x000001797510D120, 40 bytes long.
Data: < uy @ uy > B0 86 10 75 79 01 00 00 40 EB 10 75 79 01 00 00
{68} normal block at 0x0000017975108C00, 16 bytes long.
Data: < U > 80 EA 95 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000017975108660, 16 bytes long.
Data: <@ U > 40 E9 95 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000017975108250, 16 bytes long.
Data: < W U > F8 57 92 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000179751080C0, 16 bytes long.
Data: < W U > D8 57 92 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000179751085C0, 16 bytes long.
Data: <P U > 50 04 92 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000017975108B60, 16 bytes long.
Data: <0 U > 30 04 92 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000017975108A70, 16 bytes long.
Data: < U > E0 02 92 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000017975108A20, 16 bytes long.
Data: < U > 10 04 92 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000179751088E0, 16 bytes long.
Data: <p U > 70 04 92 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000179751087A0, 16 bytes long.
Data: < U > 18 C0 90 55 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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