Task 38617831
| Name | CDK2_A14_A11_r0_2-QUICO_ATM_GAFF2_NAGL_CDK2-3-6-RND7371_1 |
| Workunit | 31568786 |
| Created | 18 Apr 2026, 7:38:01 UTC |
| Sent | 18 Apr 2026, 7:38:04 UTC |
| Report deadline | 23 Apr 2026, 7:38:04 UTC |
| Received | 18 Apr 2026, 21:45:08 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 641145 |
| Run time | 7 hours 15 min 19 sec |
| CPU time | 7 hours 14 min 14 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 49,329.50 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 811.71 MB |
| Peak swap size | 13.14 GB |
| Peak disk usage | 3.15 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:52:56 (38364): wrapper (7.9.26016): starting
06:52:56 (38364): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A14_A11_0.pdb
QB_A14_A11_0.xml
QB_A14_A11.inpcrd
QB_A14_A11_input.yaml
QB_A14_A11.pdb
QB_A14_A11.prmtop
QB_A14_A11_sys.xml
run.bat
run.sh
06:52:59 (38364): Library/usr/bin/tar.exe exited; CPU time 0.015625
06:52:59 (38364): 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\15\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\15\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) : {3835109} normal block at 0x0000022E44EADC20, 8 bytes long.
Data: < 4E. > 00 00 34 45 2E 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000022E44E9DAC0, 1080 bytes long.
Data: < O > 90 4F 00 00 CD CD CD CD 20 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000022E44EA14F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:05:02 (37884): wrapper (7.9.26016): starting
13:05:02 (37884): 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\15\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 0x000001CFB6D87350, 8 bytes long.
Data: < ! > 00 00 21 B7 CF 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001CFB6D87B00, 1080 bytes long.
Data: <X > 58 14 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
13:43:34 (21312): wrapper (7.9.26016): starting
13:43:34 (21312): 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\15\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 0x00000246ECA962D0, 8 bytes long.
Data: < F > 00 00 15 ED 46 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000246ECA97160, 1080 bytes long.
Data: <d > 64 1E 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
15:24:59 (3468): wrapper (7.9.26016): starting
15:24:59 (3468): 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\15\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 0x000001C1D8C560F0, 8 bytes long.
Data: < | > 00 00 7C DA C1 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001C1D8C57160, 1080 bytes long.
Data: <d > 64 10 00 00 CD CD CD CD 94 01 00 00 00 00 00 00
Object dump complete.
15:54:04 (8792): wrapper (7.9.26016): starting
15:54:04 (8792): 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\15\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
17:43:47 (8792): C:/Windows/system32/cmd.exe exited; CPU time 6391.312500
17:43:48 (8792): 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: 163202943 bytes.
Dumping objects ->
{1543} normal block at 0x0000016BA47C2EF0, 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 0x0000016BA47C2E10, 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 0x0000016BA47C2E80, 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 0x0000016BA47C2D30, 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 0x0000016BA47C3040, 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 0x0000016BA47AD1F0, 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 0x0000016BA47C6DF0, 8 bytes long.
Data: < k > 00 00 D3 A4 6B 01 00 00
{305} normal block at 0x0000016BA47C7340, 8 bytes long.
Data: < | k > A0 7F 7C A4 6B 01 00 00
{296} normal block at 0x0000016BA47B2660, 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 0x0000016BA47C7160, 16 bytes long.
Data: < ~| k > A8 7E 7C A4 6B 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000016BA47C6D50, 16 bytes long.
Data: < ~| k > 80 7E 7C A4 6B 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000016BA47C0940, 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 0x0000016BA47C6F80, 16 bytes long.
Data: <X~| k > 58 7E 7C A4 6B 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000016BA47C6D00, 16 bytes long.
Data: <0~| k > 30 7E 7C A4 6B 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000016BA47C6DA0, 16 bytes long.
Data: < ~| k > 08 7E 7C A4 6B 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000016BA47C6BC0, 16 bytes long.
Data: < }| k > E0 7D 7C A4 6B 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000016BA47C2B70, 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 0x0000016BA47C6F30, 16 bytes long.
Data: < z k > 18 F6 7A A4 6B 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000016BA47C1180, 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 0x0000016BA47C7660, 16 bytes long.
Data: < z k > F0 F5 7A A4 6B 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000016BA47C7A20, 16 bytes long.
Data: < z k > C8 F5 7A A4 6B 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000016BA47C7980, 16 bytes long.
Data: < z k > A0 F5 7A A4 6B 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000016BA47C7520, 16 bytes long.
Data: <x z k > 78 F5 7A A4 6B 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000016BA47C6CB0, 16 bytes long.
Data: <P z k > 50 F5 7A A4 6B 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000016BA47C78E0, 16 bytes long.
Data: <( z k > 28 F5 7A A4 6B 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000016BA47C10C0, 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 0x0000016BA47C7B10, 16 bytes long.
Data: < z k > 00 F5 7A A4 6B 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000016BA47AF500, 320 bytes long.
Data: < {| k | k > 10 7B 7C A4 6B 01 00 00 C0 10 7C A4 6B 01 00 00
{275} normal block at 0x0000016BA47C70C0, 16 bytes long.
Data: < }| k > C0 7D 7C A4 6B 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000016BA47C7480, 16 bytes long.
Data: < }| k > 98 7D 7C A4 6B 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000016BA47C0D60, 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 0x0000016BA47C77F0, 16 bytes long.
Data: <p}| k > 70 7D 7C A4 6B 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000016BA47C0880, 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 0x0000016BA47C7930, 16 bytes long.
Data: < || k > B8 7C 7C A4 6B 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000016BA47C7610, 16 bytes long.
Data: < || k > 90 7C 7C A4 6B 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000016BA47C74D0, 16 bytes long.
Data: <h|| k > 68 7C 7C A4 6B 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000016BA47C6FD0, 16 bytes long.
Data: <@|| k > 40 7C 7C A4 6B 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000016BA47C73E0, 16 bytes long.
Data: < || k > 18 7C 7C A4 6B 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000016BA47C79D0, 16 bytes long.
Data: < {| k > F0 7B 7C A4 6B 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000016BA47C6C60, 16 bytes long.
Data: < ,| k > C0 2C 7C A4 6B 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000016BA47C2CC0, 40 bytes long.
Data: <`l| k z k > 60 6C 7C A4 6B 01 00 00 F0 D1 7A A4 6B 01 00 00
{261} normal block at 0x0000016BA47C6C10, 16 bytes long.
Data: < {| k > D0 7B 7C A4 6B 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000016BA47C7AC0, 16 bytes long.
Data: < {| k > A8 7B 7C A4 6B 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000016BA47C1000, 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 0x0000016BA47C7890, 16 bytes long.
Data: < {| k > 80 7B 7C A4 6B 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000016BA47C7B80, 992 bytes long.
Data: < x| k | k > 90 78 7C A4 6B 01 00 00 00 10 7C A4 6B 01 00 00
{93} normal block at 0x0000016BA47C1360, 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 0x0000016BA47BE450, 16 bytes long.
Data: <@)| k > 40 29 7C A4 6B 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000016BA47C2940, 40 bytes long.
Data: <P { k ` | k > 50 E4 7B A4 6B 01 00 00 60 13 7C A4 6B 01 00 00
{70} normal block at 0x0000016BA47BE7C0, 16 bytes long.
Data: < l > 80 EA B4 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000016BA47BEC20, 16 bytes long.
Data: <@ l > 40 E9 B4 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000016BA47BF1C0, 16 bytes long.
Data: < W l > F8 57 B1 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000016BA47BE5E0, 16 bytes long.
Data: < W l > D8 57 B1 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000016BA47BF0D0, 16 bytes long.
Data: <P l > 50 04 B1 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000016BA47BEB30, 16 bytes long.
Data: <0 l > 30 04 B1 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000016BA47BE8B0, 16 bytes long.
Data: < l > E0 02 B1 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000016BA47BE860, 16 bytes long.
Data: < l > 10 04 B1 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000016BA47BE590, 16 bytes long.
Data: <p l > 70 04 B1 6C F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000016BA47BEEA0, 16 bytes long.
Data: < l > 18 C0 AF 6C F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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