Task 38620474
| Name | CDK2_A06_A11_r0_2-QUICO_ATM_GAFF2_NAGL_CDK2-5-6-RND1819_0 |
| Workunit | 31571637 |
| Created | 19 Apr 2026, 8:55:13 UTC |
| Sent | 19 Apr 2026, 8:55:23 UTC |
| Report deadline | 24 Apr 2026, 8:55:23 UTC |
| Received | 21 Apr 2026, 22:35:21 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 602271 |
| Run time | 6 hours 9 min 54 sec |
| CPU time | 6 hours 9 min 54 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 9,299.16 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 721.43 MB |
| Peak swap size | 5.35 GB |
| Peak disk usage | 3.15 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:07:05 (17524): wrapper (7.9.26016): starting
18:07:05 (17524): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A06_A11_0.pdb
QB_A06_A11_0.xml
QB_A06_A11.inpcrd
QB_A06_A11_input.yaml
QB_A06_A11.pdb
QB_A06_A11.prmtop
QB_A06_A11_sys.xml
run.bat
run.sh
18:07:07 (17524): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:07:07 (17524): 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\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 'C:\ProgramData\BOINC\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) : {3835520} normal block at 0x0000026ED8207DE0, 8 bytes long.
Data: < / n > 00 00 2F DA 6E 02 00 00
..\lib\diagnostics_win.cpp(417) : {3834070} normal block at 0x0000026EDA227C30, 1080 bytes long.
Data: <x > 78 1F 00 00 CD CD CD CD C0 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000026ED8211400, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
06:00:00 (24184): wrapper (7.9.26016): starting
06:00:00 (24184): 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\0\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
12:00:54 (24184): C:/Windows/system32/cmd.exe exited; CPU time 22194.578125
12:00:54 (24184): 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: 359827318 bytes.
Dumping objects ->
{1846} normal block at 0x000002393696E9B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1835} normal block at 0x000002393696E860, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1824} normal block at 0x000002393696E470, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1813} normal block at 0x000002393696E7F0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1802} normal block at 0x000002393696E940, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1771} normal block at 0x000002393695B030, 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) : {1758} normal block at 0x0000023936972BF0, 8 bytes long.
Data: < :89 > 00 00 3A 38 39 02 00 00
{309} normal block at 0x0000023936972560, 8 bytes long.
Data: < J 69 > D0 4A 97 36 39 02 00 00
{300} normal block at 0x000002393696E320, 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 0x0000023936972830, 16 bytes long.
Data: < I 69 > D8 49 97 36 39 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x00000239369724C0, 16 bytes long.
Data: < I 69 > B0 49 97 36 39 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002393696CBB0, 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 0x0000023936972470, 16 bytes long.
Data: < I 69 > 88 49 97 36 39 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000023936972BA0, 16 bytes long.
Data: <`I 69 > 60 49 97 36 39 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000023936972E70, 16 bytes long.
Data: <8I 69 > 38 49 97 36 39 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000023936972F60, 16 bytes long.
Data: < I 69 > 10 49 97 36 39 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002393696E780, 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 0x0000023936972A60, 16 bytes long.
Data: < e 69 > 18 65 95 36 39 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002393696C1F0, 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 0x00000239369727E0, 16 bytes long.
Data: < d 69 > F0 64 95 36 39 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000023936972740, 16 bytes long.
Data: < d 69 > C8 64 95 36 39 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000239369722E0, 16 bytes long.
Data: < d 69 > A0 64 95 36 39 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000239369723D0, 16 bytes long.
Data: <xd 69 > 78 64 95 36 39 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000023936972B00, 16 bytes long.
Data: <Pd 69 > 50 64 95 36 39 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000239369728D0, 16 bytes long.
Data: <(d 69 > 28 64 95 36 39 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002393696CCD0, 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 0x00000239369726F0, 16 bytes long.
Data: < d 69 > 00 64 95 36 39 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023936956400, 320 bytes long.
Data: < & 69 69 > F0 26 97 36 39 02 00 00 D0 CC 96 36 39 02 00 00
{279} normal block at 0x0000023936973140, 16 bytes long.
Data: < H 69 > F0 48 97 36 39 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023936972510, 16 bytes long.
Data: < H 69 > C8 48 97 36 39 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002393696CDF0, 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 0x00000239369730F0, 16 bytes long.
Data: < H 69 > A0 48 97 36 39 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002393696C490, 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 0x0000023936972A10, 16 bytes long.
Data: < G 69 > E8 47 97 36 39 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000023936972E20, 16 bytes long.
Data: < G 69 > C0 47 97 36 39 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000023936972380, 16 bytes long.
Data: < G 69 > 98 47 97 36 39 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000023936972DD0, 16 bytes long.
Data: <pG 69 > 70 47 97 36 39 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000023936972600, 16 bytes long.
Data: <HG 69 > 48 47 97 36 39 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000023936972650, 16 bytes long.
Data: < G 69 > 20 47 97 36 39 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023936972D30, 16 bytes long.
Data: < 69 > 00 E4 96 36 39 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002393696E400, 40 bytes long.
Data: <0- 69 0 69 > 30 2D 97 36 39 02 00 00 30 B0 95 36 39 02 00 00
{265} normal block at 0x0000023936972B50, 16 bytes long.
Data: < G 69 > 00 47 97 36 39 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023936972AB0, 16 bytes long.
Data: < F 69 > D8 46 97 36 39 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002393696C7F0, 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 0x0000023936972330, 16 bytes long.
Data: < F 69 > B0 46 97 36 39 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000239369746B0, 992 bytes long.
Data: <0# 69 69 > 30 23 97 36 39 02 00 00 F0 C7 96 36 39 02 00 00
{97} normal block at 0x000002393696C370, 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 0x0000023936967960, 16 bytes long.
Data: < 69 > E0 E4 96 36 39 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000002393696E4E0, 40 bytes long.
Data: <`y 69 p 69 > 60 79 96 36 39 02 00 00 70 C3 96 36 39 02 00 00
{72} normal block at 0x00000239369680E0, 16 bytes long.
Data: < > 80 EA C5 02 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000023936967EB0, 16 bytes long.
Data: <@ > 40 E9 C5 02 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000023936967AA0, 16 bytes long.
Data: < W > F8 57 C2 02 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000023936968130, 16 bytes long.
Data: < W > D8 57 C2 02 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000023936967870, 16 bytes long.
Data: <P > 50 04 C2 02 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000023936967640, 16 bytes long.
Data: <0 > 30 04 C2 02 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000023936967C30, 16 bytes long.
Data: < > E0 02 C2 02 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000023936967BE0, 16 bytes long.
Data: < > 10 04 C2 02 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000023936967E60, 16 bytes long.
Data: <p > 70 04 C2 02 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000023936967FA0, 16 bytes long.
Data: < > 18 C0 C0 02 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra