Task 38610599
| Name | CDK2_A12_A10_r0_2-QUICO_ATM_GAFF2_NAGL_CDK2-2-6-RND5207_0 |
| Workunit | 31563473 |
| Created | 15 Apr 2026, 11:28:57 UTC |
| Sent | 15 Apr 2026, 11:29:13 UTC |
| Report deadline | 20 Apr 2026, 11:29:13 UTC |
| Received | 16 Apr 2026, 18:28:57 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 625820 |
| Run time | 9 hours 50 min 19 sec |
| CPU time | 9 hours 37 min 28 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 22,332.93 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 800.54 MB |
| Peak swap size | 13.04 GB |
| Peak disk usage | 3.15 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:20:03 (19408): wrapper (7.9.26016): starting
03:20:03 (19408): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A10_0.pdb
QB_A12_A10_0.xml
QB_A12_A10.inpcrd
QB_A12_A10_input.yaml
QB_A12_A10.pdb
QB_A12_A10.prmtop
QB_A12_A10_sys.xml
run.bat
run.sh
03:20:05 (19408): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:20:05 (19408): 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) : {3835167} normal block at 0x000001D3096C71C0, 8 bytes long.
Data: < > 00 00 10 0B D3 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833948} normal block at 0x000001D30B391790, 1080 bytes long.
Data: <p \ > 70 11 00 00 CD CD CD CD 5C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {306} normal block at 0x000001D3096D0BD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
07:39:47 (19264): wrapper (7.9.26016): starting
07:39:47 (19264): 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
13:25:44 (19264): C:/Windows/system32/cmd.exe exited; CPU time 20609.937500
13:25:44 (19264): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 272621731 bytes.
Dumping objects ->
{1607} normal block at 0x000001B5EB23B680, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1596} normal block at 0x000001B5EB23B220, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1585} normal block at 0x000001B5EB23B450, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1574} normal block at 0x000001B5EB23B1B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1563} normal block at 0x000001B5EB23B370, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1532} normal block at 0x000001B5EB22AF40, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1521} normal block at 0x000001B5EB22AEA0, 85 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) : {1518} normal block at 0x000001B5EB240FB0, 8 bytes long.
Data: < > 00 00 19 EB B5 01 00 00
{901} normal block at 0x000001B5EB23C2E0, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{300} normal block at 0x000001B5EB241A00, 8 bytes long.
Data: <P7$ > 50 37 24 EB B5 01 00 00
{291} normal block at 0x000001B5EB225C70, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{290} normal block at 0x000001B5EB2419B0, 16 bytes long.
Data: <X6$ > 58 36 24 EB B5 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001B5EB241230, 16 bytes long.
Data: <06$ > 30 36 24 EB B5 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001B5EB23C9B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{287} normal block at 0x000001B5EB241960, 16 bytes long.
Data: < 6$ > 08 36 24 EB B5 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001B5EB2411E0, 16 bytes long.
Data: < 5$ > E0 35 24 EB B5 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001B5EB2418C0, 16 bytes long.
Data: < 5$ > B8 35 24 EB B5 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001B5EB241870, 16 bytes long.
Data: < 5$ > 90 35 24 EB B5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001B5EB23B6F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{282} normal block at 0x000001B5EB241910, 16 bytes long.
Data: < \" > 08 5C 22 EB B5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001B5EB23CD10, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{280} normal block at 0x000001B5EB2415F0, 16 bytes long.
Data: < [" > E0 5B 22 EB B5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001B5EB2415A0, 16 bytes long.
Data: < [" > B8 5B 22 EB B5 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001B5EB241500, 16 bytes long.
Data: < [" > 90 5B 22 EB B5 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001B5EB241140, 16 bytes long.
Data: <h[" > 68 5B 22 EB B5 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001B5EB241EB0, 16 bytes long.
Data: <@[" > 40 5B 22 EB B5 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001B5EB2414B0, 16 bytes long.
Data: < [" > 18 5B 22 EB B5 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001B5EB23CAD0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{272} normal block at 0x000001B5EB241820, 16 bytes long.
Data: < Z" > F0 5A 22 EB B5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001B5EB225AF0, 320 bytes long.
Data: < $ # > 20 18 24 EB B5 01 00 00 D0 CA 23 EB B5 01 00 00
{270} normal block at 0x000001B5EB241E60, 16 bytes long.
Data: <p5$ > 70 35 24 EB B5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001B5EB241B40, 16 bytes long.
Data: <H5$ > 48 35 24 EB B5 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001B5EB23D010, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{267} normal block at 0x000001B5EB241D20, 16 bytes long.
Data: < 5$ > 20 35 24 EB B5 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001B5EB23D430, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{265} normal block at 0x000001B5EB241E10, 16 bytes long.
Data: <h4$ > 68 34 24 EB B5 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001B5EB241780, 16 bytes long.
Data: <@4$ > 40 34 24 EB B5 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001B5EB241DC0, 16 bytes long.
Data: < 4$ > 18 34 24 EB B5 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001B5EB241AF0, 16 bytes long.
Data: < 3$ > F0 33 24 EB B5 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001B5EB241410, 16 bytes long.
Data: < 3$ > C8 33 24 EB B5 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001B5EB2416E0, 16 bytes long.
Data: < 3$ > A0 33 24 EB B5 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001B5EB241550, 16 bytes long.
Data: <0 # > 30 B5 23 EB B5 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001B5EB23B530, 40 bytes long.
Data: <P $ @ " > 50 15 24 EB B5 01 00 00 40 AF 22 EB B5 01 00 00
{256} normal block at 0x000001B5EB2410A0, 16 bytes long.
Data: < 3$ > 80 33 24 EB B5 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001B5EB2413C0, 16 bytes long.
Data: <X3$ > 58 33 24 EB B5 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001B5EB23D2B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{253} normal block at 0x000001B5EB2417D0, 16 bytes long.
Data: <03$ > 30 33 24 EB B5 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001B5EB243330, 992 bytes long.
Data: < $ # > D0 17 24 EB B5 01 00 00 B0 D2 23 EB B5 01 00 00
{88} normal block at 0x000001B5EB23CC50, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{87} normal block at 0x000001B5EB236570, 16 bytes long.
Data: < # > E0 B3 23 EB B5 01 00 00 00 00 00 00 00 00 00 00
{86} normal block at 0x000001B5EB23B3E0, 40 bytes long.
Data: <pe# P # > 70 65 23 EB B5 01 00 00 50 CC 23 EB B5 01 00 00
{65} normal block at 0x000001B5EB236C50, 16 bytes long.
Data: < > 80 EA BF A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001B5EB2364D0, 16 bytes long.
Data: <@ > 40 E9 BF A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001B5EB236480, 16 bytes long.
Data: < W > F8 57 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001B5EB236660, 16 bytes long.
Data: < W > D8 57 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001B5EB236F70, 16 bytes long.
Data: <P > 50 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001B5EB236B60, 16 bytes long.
Data: <0 > 30 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001B5EB236520, 16 bytes long.
Data: < > E0 02 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001B5EB236840, 16 bytes long.
Data: < > 10 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001B5EB2363E0, 16 bytes long.
Data: <p > 70 04 BC A4 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001B5EB237290, 16 bytes long.
Data: < > 18 C0 BA A4 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra