Task 38641405
| Name | cdk8_A03_A27_r0_2-QUICO_ATM_GAFF2_NAGL_cdk8-4-6-RND7277_1 |
| Workunit | 31588582 |
| Created | 2 May 2026, 15:25:45 UTC |
| Sent | 2 May 2026, 15:25:54 UTC |
| Report deadline | 7 May 2026, 15:25:54 UTC |
| Received | 8 May 2026, 18:51:20 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 637694 |
| Run time | 8 hours 37 min |
| CPU time | 8 hours 26 min 59 sec |
| Validate state | Task was reported too late to validate |
| Credit | 0.00 |
| Device peak FLOPS | 22,332.82 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 914.75 MB |
| Peak swap size | 5.74 GB |
| Peak disk usage | 3.28 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:07:05 (3468): wrapper (7.9.26016): starting
18:07:05 (3468): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A03_A27_0.pdb
QB_A03_A27_0.xml
QB_A03_A27.inpcrd
QB_A03_A27_input.yaml
QB_A03_A27.pdb
QB_A03_A27.prmtop
QB_A03_A27_sys.xml
run.bat
run.sh
18:07:07 (3468): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:07:07 (3468): 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:\Boinc\data\slots\3\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:\Boinc\data\slots\3\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) : {3835195} normal block at 0x00000241C4D6D160, 8 bytes long.
Data: < A > 00 00 11 C5 41 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x00000241C4D5D850, 1080 bytes long.
Data: <D8 > 44 38 00 00 CD CD CD CD EC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000241C4D61E80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
05:56:38 (15672): wrapper (7.9.26016): starting
05:56:38 (15672): 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:\Boinc\data\slots\3\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1538} normal block at 0x000001B086D362E0, 8 bytes long.
Data: < % > 00 00 25 87 B0 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001B086D35230, 1080 bytes long.
Data: < < > A4 3C 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
17:43:42 (13376): wrapper (7.9.26016): starting
17:43:42 (13376): 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:\Boinc\data\slots\3\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
19:56:22 (13376): C:/Windows/system32/cmd.exe exited; CPU time 7396.953125
19:56:22 (13376): called boinc_finish(0)
0 bytes in 0 Free Blocks.
380 bytes in 8 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: 103581059 bytes.
Dumping objects ->
{1627} normal block at 0x000002180E7F3A10, 48 bytes long.
Data: <PATH=E:\Boinc\da> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 5C 64 61
{1616} normal block at 0x000002180E7EFFB0, 32 bytes long.
Data: <HOME=E:\Boinc\da> 48 4F 4D 45 3D 45 3A 5C 42 6F 69 6E 63 5C 64 61
{1605} normal block at 0x000002180E7F0310, 32 bytes long.
Data: <TMP=E:\Boinc\dat> 54 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 64 61 74
{1594} normal block at 0x000002180E7F02B0, 32 bytes long.
Data: <TEMP=E:\Boinc\da> 54 45 4D 50 3D 45 3A 5C 42 6F 69 6E 63 5C 64 61
{1583} normal block at 0x000002180E7EFA10, 32 bytes long.
Data: <TMPDIR=E:\Boinc\> 54 4D 50 44 49 52 3D 45 3A 5C 42 6F 69 6E 63 5C
{1552} normal block at 0x000002180E7F3CB0, 48 bytes long.
Data: <PATH=E:\Boinc\da> 50 41 54 48 3D 45 3A 5C 42 6F 69 6E 63 5C 64 61
{1541} normal block at 0x000002180E7DD380, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {1538} normal block at 0x000002180E7F5B60, 8 bytes long.
Data: < z > 00 00 7A 0E 18 02 00 00
{913} normal block at 0x000002180E7DC1C0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{306} normal block at 0x000002180E7F5A70, 8 bytes long.
Data: <0R > 30 52 7F 0E 18 02 00 00
{297} normal block at 0x000002180E7E1EB0, 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 0x000002180E7F5AC0, 16 bytes long.
Data: <xk > 78 6B 7F 0E 18 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002180E7F6380, 16 bytes long.
Data: <Pk > 50 6B 7F 0E 18 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002180E7F00D0, 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 0x000002180E7F5890, 16 bytes long.
Data: <(k > 28 6B 7F 0E 18 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002180E7F6010, 16 bytes long.
Data: < k > 00 6B 7F 0E 18 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002180E7F59D0, 16 bytes long.
Data: < j > D8 6A 7F 0E 18 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002180E7F6560, 16 bytes long.
Data: < j > B0 6A 7F 0E 18 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002180E7F3C40, 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 0x000002180E7F5C00, 16 bytes long.
Data: <X ~ > 58 08 7E 0E 18 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002180E7EFEF0, 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 0x000002180E7F62E0, 16 bytes long.
Data: <0 ~ > 30 08 7E 0E 18 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002180E7F5F20, 16 bytes long.
Data: < ~ > 08 08 7E 0E 18 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002180E7F67E0, 16 bytes long.
Data: < ~ > E0 07 7E 0E 18 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002180E7F63D0, 16 bytes long.
Data: < ~ > B8 07 7E 0E 18 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002180E7F5930, 16 bytes long.
Data: < ~ > 90 07 7E 0E 18 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002180E7F5F70, 16 bytes long.
Data: <h ~ > 68 07 7E 0E 18 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002180E7EFB30, 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 0x000002180E7F6240, 16 bytes long.
Data: <@ ~ > 40 07 7E 0E 18 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002180E7E0740, 320 bytes long.
Data: <@b 0 ~ > 40 62 7F 0E 18 02 00 00 30 FB 7E 0E 18 02 00 00
{276} normal block at 0x000002180E7F5A20, 16 bytes long.
Data: < j > 90 6A 7F 0E 18 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002180E7F58E0, 16 bytes long.
Data: <hj > 68 6A 7F 0E 18 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002180E7F0490, 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 0x000002180E7F5980, 16 bytes long.
Data: <@j > 40 6A 7F 0E 18 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002180E7EFE90, 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 0x000002180E7F66F0, 16 bytes long.
Data: < i > 88 69 7F 0E 18 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002180E7F66A0, 16 bytes long.
Data: <`i > 60 69 7F 0E 18 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002180E7F61A0, 16 bytes long.
Data: <8i > 38 69 7F 0E 18 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002180E7F5ED0, 16 bytes long.
Data: < i > 10 69 7F 0E 18 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002180E7F5B10, 16 bytes long.
Data: < h > E8 68 7F 0E 18 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002180E7F6790, 16 bytes long.
Data: < h > C0 68 7F 0E 18 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002180E7F6510, 16 bytes long.
Data: <P? > 50 3F 7F 0E 18 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002180E7F3F50, 40 bytes long.
Data: < e < > 10 65 7F 0E 18 02 00 00 B0 3C 7F 0E 18 02 00 00
{262} normal block at 0x000002180E7F5E80, 16 bytes long.
Data: < h > A0 68 7F 0E 18 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002180E7F6740, 16 bytes long.
Data: <xh > 78 68 7F 0E 18 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002180E7EFDD0, 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 0x000002180E7F6150, 16 bytes long.
Data: <Ph > 50 68 7F 0E 18 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002180E7F6850, 992 bytes long.
Data: <Pa ~ > 50 61 7F 0E 18 02 00 00 D0 FD 7E 0E 18 02 00 00
{94} normal block at 0x000002180E7F0250, 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 0x000002180E7EDAC0, 16 bytes long.
Data: < : > 80 3A 7F 0E 18 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000002180E7F3A80, 40 bytes long.
Data: < ~ P > C0 DA 7E 0E 18 02 00 00 50 02 7F 0E 18 02 00 00
{71} normal block at 0x000002180E7EDF20, 16 bytes long.
Data: < 1 > 80 EA 80 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002180E7EDDE0, 16 bytes long.
Data: <@ 1 > 40 E9 80 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002180E7ED930, 16 bytes long.
Data: < W}1 > F8 57 7D 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002180E7EE1A0, 16 bytes long.
Data: < W}1 > D8 57 7D 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002180E7ED2F0, 16 bytes long.
Data: <P }1 > 50 04 7D 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002180E7ED890, 16 bytes long.
Data: <0 }1 > 30 04 7D 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002180E7ED570, 16 bytes long.
Data: < }1 > E0 02 7D 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002180E7ED3E0, 16 bytes long.
Data: < }1 > 10 04 7D 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002180E7EDF70, 16 bytes long.
Data: <p }1 > 70 04 7D 31 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002180E7ED7F0, 16 bytes long.
Data: < {1 > 18 C0 7B 31 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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