Task 38610582
| Name | CDK2_A10_A02_r0_5-QUICO_ATM_GAFF2_NAGL_CDK2-1-6-RND3556_0 |
| Workunit | 31563461 |
| Created | 15 Apr 2026, 11:20:34 UTC |
| Sent | 15 Apr 2026, 11:20:38 UTC |
| Report deadline | 20 Apr 2026, 11:20:38 UTC |
| Received | 16 Apr 2026, 13:42:14 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 606178 |
| Run time | 6 hours 8 min 13 sec |
| CPU time | 6 hours 8 min 13 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,205.19 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 696.47 MB |
| Peak swap size | 6.99 GB |
| Peak disk usage | 3.14 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
13:21:51 (21856): wrapper (7.9.26016): starting
13:21:51 (21856): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A02_0.pdb
QB_A10_A02_0.xml
QB_A10_A02.inpcrd
QB_A10_A02_input.yaml
QB_A10_A02.pdb
QB_A10_A02.prmtop
QB_A10_A02_sys.xml
run.bat
run.sh
13:21:53 (21856): Library/usr/bin/tar.exe exited; CPU time 0.015625
13:21:53 (21856): 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\4\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\4\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) : {3835174} normal block at 0x0000022FF910F630, 8 bytes long.
Data: < T / > 00 00 54 F9 2F 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x0000022FF90FE690, 1080 bytes long.
Data: < > 20 95 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000022FF9102200, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
09:05:50 (13320): wrapper (7.9.26016): starting
09:05:50 (13320): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Un sous-r‚pertoire ou un fichier C:\ProgramData\BOINC\slots\4\tmp existe d‚j….
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
15:40:34 (13320): C:/Windows/system32/cmd.exe exited; CPU time 22093.671875
15:40:34 (13320): 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: 471370218 bytes.
Dumping objects ->
{1604} normal block at 0x000001E453491B10, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1593} normal block at 0x000001E453491C60, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1582} normal block at 0x000001E453492130, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1571} normal block at 0x000001E453491E90, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1560} normal block at 0x000001E453491E20, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1529} normal block at 0x000001E453481710, 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) : {1516} normal block at 0x000001E453498B30, 8 bytes long.
Data: < S > 00 00 93 53 E4 01 00 00
{309} normal block at 0x000001E453498C20, 8 bytes long.
Data: < IS > 90 97 49 53 E4 01 00 00
{300} normal block at 0x000001E453483350, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000001E453499210, 16 bytes long.
Data: < IS > 98 96 49 53 E4 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001E453499080, 16 bytes long.
Data: <p IS > 70 96 49 53 E4 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001E453490AE0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000001E4534991C0, 16 bytes long.
Data: <H IS > 48 96 49 53 E4 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001E453498A90, 16 bytes long.
Data: < IS > 20 96 49 53 E4 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E4534988B0, 16 bytes long.
Data: < IS > F8 95 49 53 E4 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E453498A40, 16 bytes long.
Data: < IS > D0 95 49 53 E4 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001E453491FE0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000001E453499120, 16 bytes long.
Data: < HS > E8 01 48 53 E4 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E453491140, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000001E453498860, 16 bytes long.
Data: < HS > C0 01 48 53 E4 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001E453498FE0, 16 bytes long.
Data: < HS > 98 01 48 53 E4 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E453498720, 16 bytes long.
Data: <p HS > 70 01 48 53 E4 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E453498450, 16 bytes long.
Data: <H HS > 48 01 48 53 E4 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E453499300, 16 bytes long.
Data: < HS > 20 01 48 53 E4 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E453498EA0, 16 bytes long.
Data: < HS > F8 00 48 53 E4 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E453490D80, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000001E453498B80, 16 bytes long.
Data: < HS > D0 00 48 53 E4 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E4534800D0, 320 bytes long.
Data: < IS IS > 80 8B 49 53 E4 01 00 00 80 0D 49 53 E4 01 00 00
{279} normal block at 0x000001E453498BD0, 16 bytes long.
Data: < IS > B0 95 49 53 E4 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E4534989A0, 16 bytes long.
Data: < IS > 88 95 49 53 E4 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E4534916E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000001E453498D10, 16 bytes long.
Data: <` IS > 60 95 49 53 E4 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001E453491740, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000001E453498AE0, 16 bytes long.
Data: < IS > A8 94 49 53 E4 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E453498CC0, 16 bytes long.
Data: < IS > 80 94 49 53 E4 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E4534987C0, 16 bytes long.
Data: <X IS > 58 94 49 53 E4 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E453498C70, 16 bytes long.
Data: <0 IS > 30 94 49 53 E4 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E453498950, 16 bytes long.
Data: < IS > 08 94 49 53 E4 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E453498400, 16 bytes long.
Data: < IS > E0 93 49 53 E4 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E453498E50, 16 bytes long.
Data: < IS > B0 1D 49 53 E4 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E453491DB0, 40 bytes long.
Data: <P IS HS > 50 8E 49 53 E4 01 00 00 10 17 48 53 E4 01 00 00
{265} normal block at 0x000001E453498630, 16 bytes long.
Data: < IS > C0 93 49 53 E4 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E453498900, 16 bytes long.
Data: < IS > 98 93 49 53 E4 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E453491320, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000001E4534989F0, 16 bytes long.
Data: <p IS > 70 93 49 53 E4 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001E453499370, 992 bytes long.
Data: < IS IS > F0 89 49 53 E4 01 00 00 20 13 49 53 E4 01 00 00
{97} normal block at 0x000001E453490E40, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000001E45348E780, 16 bytes long.
Data: < IS > 00 1F 49 53 E4 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001E453491F00, 40 bytes long.
Data: < HS @ IS > 80 E7 48 53 E4 01 00 00 40 0E 49 53 E4 01 00 00
{74} normal block at 0x000001E45348E820, 16 bytes long.
Data: < y > 80 EA 79 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001E45348EF00, 16 bytes long.
Data: <@ y > 40 E9 79 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001E45348EEB0, 16 bytes long.
Data: < Wv > F8 57 76 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001E45348E7D0, 16 bytes long.
Data: < Wv > D8 57 76 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001E45348F220, 16 bytes long.
Data: <P v > 50 04 76 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E45348EB90, 16 bytes long.
Data: <0 v > 30 04 76 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E45348F1D0, 16 bytes long.
Data: < v > E0 02 76 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E45348ED70, 16 bytes long.
Data: < v > 10 04 76 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E45348F180, 16 bytes long.
Data: <p v > 70 04 76 84 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E45348F400, 16 bytes long.
Data: < t > 18 C0 74 84 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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