Task 38624070
| Name | CDK2_A12_A03_r0_5-QUICO_ATM_OpenFF_CDK2-5-6-RND2369_1 |
| Workunit | 31573281 |
| Created | 22 Apr 2026, 10:03:48 UTC |
| Sent | 22 Apr 2026, 10:03:54 UTC |
| Report deadline | 27 Apr 2026, 10:03:54 UTC |
| Received | 22 Apr 2026, 14:21:42 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 632144 |
| Run time | 3 hours 57 min 43 sec |
| CPU time | 3 hours 57 min 43 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,155.70 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 795.85 MB |
| Peak swap size | 7.03 GB |
| Peak disk usage | 3.78 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:24:08 (15840): wrapper (7.9.26016): starting
03:24:08 (15840): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A03_0.pdb
QB_A12_A03_0.xml
QB_A12_A03.inpcrd
QB_A12_A03_input.yaml
QB_A12_A03.pdb
QB_A12_A03.prmtop
QB_A12_A03_sys.xml
run.bat
run.sh
03:24:09 (15840): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:24:09 (15840): 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.
tar: run.log: file changed as we read it
07:21:03 (15840): C:/Windows/system32/cmd.exe exited; CPU time 14263.593750
07:21:03 (15840): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 371272797 bytes.
Dumping objects ->
{3835628} normal block at 0x000002CDD469F770, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835617} normal block at 0x000002CDD2987220, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835606} normal block at 0x000002CDD29871B0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835595} normal block at 0x000002CDD2987140, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835584} normal block at 0x000002CDD2987610, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{3835553} normal block at 0x000002CDD46E9320, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{3835542} normal block at 0x000002CDD4701240, 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) : {3835539} normal block at 0x000002CDD297FD10, 8 bytes long.
Data: < åÒÍ > 00 00 E5 D2 CD 02 00 00
{3834728} normal block at 0x000002CDD4700CC0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833967} normal block at 0x000002CDD297FE50, 8 bytes long.
Data: <°¥sÔÍ > B0 A5 73 D4 CD 02 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000002CDD2974510, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000002CDD29706A0, 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 0x000002CDD29882E0, 16 bytes long.
Data: <È‹ ÒÍ > C8 8B 98 D2 CD 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002CDD2987D90, 16 bytes long.
Data: < ‹ ÒÍ > A0 8B 98 D2 CD 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000002CDD2982580, 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 0x000002CDD29881A0, 16 bytes long.
Data: <x‹ ÒÍ > 78 8B 98 D2 CD 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002CDD2988470, 16 bytes long.
Data: <P‹ ÒÍ > 50 8B 98 D2 CD 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002CDD2988650, 16 bytes long.
Data: <(‹ ÒÍ > 28 8B 98 D2 CD 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002CDD2987BB0, 16 bytes long.
Data: < ‹ ÒÍ > 00 8B 98 D2 CD 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002CDD29877D0, 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 0x000002CDD2987D40, 16 bytes long.
Data: < 6—ÒÍ > 18 36 97 D2 CD 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002CDD29829A0, 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 0x000002CDD2988330, 16 bytes long.
Data: <ð5—ÒÍ > F0 35 97 D2 CD 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002CDD2987A20, 16 bytes long.
Data: <È5—ÒÍ > C8 35 97 D2 CD 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002CDD2988100, 16 bytes long.
Data: < 5—ÒÍ > A0 35 97 D2 CD 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002CDD29884C0, 16 bytes long.
Data: <x5—ÒÍ > 78 35 97 D2 CD 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002CDD2988510, 16 bytes long.
Data: <P5—ÒÍ > 50 35 97 D2 CD 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002CDD2988290, 16 bytes long.
Data: <(5—ÒÍ > 28 35 97 D2 CD 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002CDD2982520, 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 0x000002CDD29880B0, 16 bytes long.
Data: < 5—ÒÍ > 00 35 97 D2 CD 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002CDD2973500, 320 bytes long.
Data: <° ÒÍ % ÒÍ > B0 80 98 D2 CD 02 00 00 20 25 98 D2 CD 02 00 00
{279} normal block at 0x000002CDD2988240, 16 bytes long.
Data: <àŠ ÒÍ > E0 8A 98 D2 CD 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002CDD2988010, 16 bytes long.
Data: <¸Š ÒÍ > B8 8A 98 D2 CD 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002CDD2981D40, 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 0x000002CDD2988380, 16 bytes long.
Data: < Š ÒÍ > 90 8A 98 D2 CD 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002CDD29827C0, 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 0x000002CDD2987930, 16 bytes long.
Data: <؉ ÒÍ > D8 89 98 D2 CD 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002CDD2988790, 16 bytes long.
Data: <°‰ ÒÍ > B0 89 98 D2 CD 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002CDD29883D0, 16 bytes long.
Data: < ‰ ÒÍ > 88 89 98 D2 CD 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002CDD29886A0, 16 bytes long.
Data: <`‰ ÒÍ > 60 89 98 D2 CD 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002CDD2988830, 16 bytes long.
Data: <8‰ ÒÍ > 38 89 98 D2 CD 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002CDD2987CA0, 16 bytes long.
Data: < ‰ ÒÍ > 10 89 98 D2 CD 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002CDD29878E0, 16 bytes long.
Data: <Pt ÒÍ > 50 74 98 D2 CD 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002CDD2987450, 40 bytes long.
Data: <àx ÒÍ “nÔÍ > E0 78 98 D2 CD 02 00 00 20 93 6E D4 CD 02 00 00
{265} normal block at 0x000002CDD2987FC0, 16 bytes long.
Data: <ð ÒÍ > F0 88 98 D2 CD 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002CDD2987F70, 16 bytes long.
Data: <È ÒÍ > C8 88 98 D2 CD 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002CDD2982940, 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 0x000002CDD2988150, 16 bytes long.
Data: <  ÒÍ > A0 88 98 D2 CD 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002CDD29888A0, 992 bytes long.
Data: <P ÒÍ @) ÒÍ > 50 81 98 D2 CD 02 00 00 40 29 98 D2 CD 02 00 00
{97} normal block at 0x000002CDD2982400, 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 0x000002CDD297F360, 16 bytes long.
Data: <`Ê–ÒÍ > 60 CA 96 D2 CD 02 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000002CDD296CA60, 40 bytes long.
Data: <`ó—ÒÍ $ ÒÍ > 60 F3 97 D2 CD 02 00 00 00 24 98 D2 CD 02 00 00
{74} normal block at 0x000002CDD297F540, 16 bytes long.
Data: < ê wö > 80 EA 1E 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000002CDD297F860, 16 bytes long.
Data: <@é wö > 40 E9 1E 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002CDD297FA90, 16 bytes long.
Data: <øW wö > F8 57 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002CDD297FF40, 16 bytes long.
Data: <ØW wö > D8 57 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002CDD297F400, 16 bytes long.
Data: <P wö > 50 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002CDD297F5E0, 16 bytes long.
Data: <0 wö > 30 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002CDD2980120, 16 bytes long.
Data: <à wö > E0 02 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002CDD297F680, 16 bytes long.
Data: < wö > 10 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002CDD297FA40, 16 bytes long.
Data: <p wö > 70 04 1B 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002CDD29800D0, 16 bytes long.
Data: < À wö > 18 C0 19 77 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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