Task 38640363
| Name | cdk8_A07_A08_r0_2-QUICO_ATM_GAFF2_NAGL_cdk8-5-6-RND2799_0 |
| Workunit | 31587739 |
| Created | 1 May 2026, 12:41:34 UTC |
| Sent | 1 May 2026, 12:41:39 UTC |
| Report deadline | 6 May 2026, 12:41:39 UTC |
| Received | 6 May 2026, 18:27:40 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 638757 |
| Run time | 21 hours 52 min 32 sec |
| CPU time | 21 hours 39 min 43 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 15,120.80 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 964.07 MB |
| Peak swap size | 11.77 GB |
| Peak disk usage | 3.28 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:17:34 (14244): wrapper (7.9.26016): starting
18:17:34 (14244): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A08_0.pdb
QB_A07_A08_0.xml
QB_A07_A08.inpcrd
QB_A07_A08_input.yaml
QB_A07_A08.pdb
QB_A07_A08.prmtop
QB_A07_A08_sys.xml
run.bat
run.sh
18:17:36 (14244): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:17:36 (14244): 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\28\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\28\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) : {3835190} normal block at 0x0000015A3A6CD430, 8 bytes long.
Data: < :Z > 00 00 BE 3A 5A 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x0000015A3A6BDAD0, 1080 bytes long.
Data: < d > 84 64 00 00 CD CD CD CD 98 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000015A3A6C0A30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
14:04:28 (3276): wrapper (7.9.26016): starting
14:04:28 (3276): 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\28\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
19:40:13 (3276): C:/Windows/system32/cmd.exe exited; CPU time 19388.968750
19:40:13 (3276): 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: 349552575 bytes.
Dumping objects ->
{1623} normal block at 0x000001C53D9853F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1612} normal block at 0x000001C53D985230, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1601} normal block at 0x000001C53D985380, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1590} normal block at 0x000001C53D9855B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1579} normal block at 0x000001C53D985150, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1548} normal block at 0x000001C53D96FDC0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1537} normal block at 0x000001C53D96C4E0, 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) : {1534} normal block at 0x000001C53D985AB0, 8 bytes long.
Data: < = > 00 00 E8 3D C5 01 00 00
{912} normal block at 0x000001C53D9718C0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{307} normal block at 0x000001C53D985E20, 8 bytes long.
Data: <`l = > 60 6C 98 3D C5 01 00 00
{298} normal block at 0x000001C53D972350, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x000001C53D985A60, 16 bytes long.
Data: <hk = > 68 6B 98 3D C5 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001C53D985BA0, 16 bytes long.
Data: <@k = > 40 6B 98 3D C5 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001C53D981920, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x000001C53D985880, 16 bytes long.
Data: < k = > 18 6B 98 3D C5 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001C53D9867D0, 16 bytes long.
Data: < j = > F0 6A 98 3D C5 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001C53D985F60, 16 bytes long.
Data: < j = > C8 6A 98 3D C5 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001C53D985C40, 16 bytes long.
Data: < j = > A0 6A 98 3D C5 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001C53D9850E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x000001C53D986780, 16 bytes long.
Data: < = > 98 F9 96 3D C5 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001C53D980D80, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x000001C53D9866E0, 16 bytes long.
Data: <p = > 70 F9 96 3D C5 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001C53D986690, 16 bytes long.
Data: <H = > 48 F9 96 3D C5 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001C53D9865A0, 16 bytes long.
Data: < = > 20 F9 96 3D C5 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001C53D986230, 16 bytes long.
Data: < = > F8 F8 96 3D C5 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001C53D9864B0, 16 bytes long.
Data: < = > D0 F8 96 3D C5 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001C53D9865F0, 16 bytes long.
Data: < = > A8 F8 96 3D C5 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001C53D980F00, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x000001C53D986410, 16 bytes long.
Data: < = > 80 F8 96 3D C5 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001C53D96F880, 320 bytes long.
Data: < d = = > 10 64 98 3D C5 01 00 00 00 0F 98 3D C5 01 00 00
{277} normal block at 0x000001C53D9858D0, 16 bytes long.
Data: < j = > 80 6A 98 3D C5 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001C53D986730, 16 bytes long.
Data: <Xj = > 58 6A 98 3D C5 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001C53D981380, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x000001C53D986320, 16 bytes long.
Data: <0j = > 30 6A 98 3D C5 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001C53D981080, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x000001C53D985920, 16 bytes long.
Data: <xi = > 78 69 98 3D C5 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001C53D985970, 16 bytes long.
Data: <Pi = > 50 69 98 3D C5 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001C53D9859C0, 16 bytes long.
Data: <(i = > 28 69 98 3D C5 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001C53D986640, 16 bytes long.
Data: < i = > 00 69 98 3D C5 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001C53D985D80, 16 bytes long.
Data: < h = > D8 68 98 3D C5 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001C53D986550, 16 bytes long.
Data: < h = > B0 68 98 3D C5 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001C53D985C90, 16 bytes long.
Data: < S = > 10 53 98 3D C5 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001C53D985310, 40 bytes long.
Data: < \ = = > 90 5C 98 3D C5 01 00 00 C0 FD 96 3D C5 01 00 00
{263} normal block at 0x000001C53D985A10, 16 bytes long.
Data: < h = > 90 68 98 3D C5 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001C53D9860A0, 16 bytes long.
Data: <hh = > 68 68 98 3D C5 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001C53D981320, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x000001C53D9863C0, 16 bytes long.
Data: <@h = > 40 68 98 3D C5 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001C53D986840, 992 bytes long.
Data: < c = = > C0 63 98 3D C5 01 00 00 20 13 98 3D C5 01 00 00
{95} normal block at 0x000001C53D980C60, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x000001C53D97E1A0, 16 bytes long.
Data: < V = > 20 56 98 3D C5 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x000001C53D985620, 40 bytes long.
Data: < = ` = > A0 E1 97 3D C5 01 00 00 60 0C 98 3D C5 01 00 00
{72} normal block at 0x000001C53D97DD90, 16 bytes long.
Data: < F > 80 EA DC 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001C53D97D340, 16 bytes long.
Data: <@ F > 40 E9 DC 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001C53D97DF20, 16 bytes long.
Data: < W F > F8 57 D9 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001C53D97DFC0, 16 bytes long.
Data: < W F > D8 57 D9 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001C53D97D700, 16 bytes long.
Data: <P F > 50 04 D9 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001C53D97D5C0, 16 bytes long.
Data: <0 F > 30 04 D9 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001C53D97E060, 16 bytes long.
Data: < F > E0 02 D9 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001C53D97DE30, 16 bytes long.
Data: < F > 10 04 D9 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001C53D97DCA0, 16 bytes long.
Data: <p F > 70 04 D9 46 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001C53D97D980, 16 bytes long.
Data: < F > 18 C0 D7 46 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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