Task 38642110
| Name | cdk8_A24_A01_r0_2-QUICO_ATM_OpenFF23_NAGL_cdk8-2-6-RND1597_2 |
| Workunit | 31585710 |
| Created | 4 May 2026, 20:44:19 UTC |
| Sent | 4 May 2026, 20:44:24 UTC |
| Report deadline | 9 May 2026, 20:44:24 UTC |
| Received | 6 May 2026, 15:28:09 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 647196 |
| Run time | 16 hours 28 min 10 sec |
| CPU time | 15 hours 39 min 55 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 9,223.77 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 926.60 MB |
| Peak swap size | 7.27 GB |
| Peak disk usage | 3.26 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
16:18:44 (10932): wrapper (7.9.26016): starting
16:18:44 (10932): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A01_0.pdb
QB_A24_A01_0.xml
QB_A24_A01.inpcrd
QB_A24_A01_input.yaml
QB_A24_A01.pdb
QB_A24_A01.prmtop
QB_A24_A01_sys.xml
run.bat
run.sh
16:18:50 (10932): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:18:50 (10932): 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\1\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\1\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) : {3835325} normal block at 0x0000029C110406D0, 8 bytes long.
Data: < > 00 00 01 11 9C 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833940} normal block at 0x0000029C1102E830, 1080 bytes long.
Data: < # > A8 23 00 00 CD CD CD CD 10 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x0000029C11039A30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
17:03:07 (12076): wrapper (7.9.26016): starting
17:03:07 (12076): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
09:27:12 (12076): C:/Windows/system32/cmd.exe exited; CPU time 56395.859375
09:27:12 (12076): 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: 1020195860 bytes.
Dumping objects ->
{1768} normal block at 0x000001E8A5AC3780, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1757} normal block at 0x000001E8A5AC3860, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1746} normal block at 0x000001E8A5AC31D0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1735} normal block at 0x000001E8A5AC3630, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1724} normal block at 0x000001E8A5AC35C0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1693} normal block at 0x000001E8A5AAC420, 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) : {1680} normal block at 0x000001E8A5AC4500, 8 bytes long.
Data: < > 00 00 F2 A5 E8 01 00 00
{296} normal block at 0x000001E8A5AC46E0, 8 bytes long.
Data: <PM > 50 4D AC A5 E8 01 00 00
{287} normal block at 0x000001E8A5AB6610, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{286} normal block at 0x000001E8A5AC4870, 16 bytes long.
Data: <XL > 58 4C AC A5 E8 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001E8A5AC41E0, 16 bytes long.
Data: <0L > 30 4C AC A5 E8 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001E8A5AC2170, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{283} normal block at 0x000001E8A5AC4140, 16 bytes long.
Data: < L > 08 4C AC A5 E8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E8A5AC4410, 16 bytes long.
Data: < K > E0 4B AC A5 E8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E8A5AC48C0, 16 bytes long.
Data: < K > B8 4B AC A5 E8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E8A5AC42D0, 16 bytes long.
Data: < K > 90 4B AC A5 E8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E8A5AC3160, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{278} normal block at 0x000001E8A5AC45A0, 16 bytes long.
Data: < > 98 94 AB A5 E8 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001E8A5AC2350, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{276} normal block at 0x000001E8A5AC3A60, 16 bytes long.
Data: <p > 70 94 AB A5 E8 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E8A5AC3A10, 16 bytes long.
Data: <H > 48 94 AB A5 E8 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E8A5AC3AB0, 16 bytes long.
Data: < > 20 94 AB A5 E8 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001E8A5AC4550, 16 bytes long.
Data: < > F8 93 AB A5 E8 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E8A5AC40A0, 16 bytes long.
Data: < > D0 93 AB A5 E8 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001E8A5AC3E70, 16 bytes long.
Data: < > A8 93 AB A5 E8 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E8A5AC1D50, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{268} normal block at 0x000001E8A5AC4370, 16 bytes long.
Data: < > 80 93 AB A5 E8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E8A5AB9380, 320 bytes long.
Data: <pC P > 70 43 AC A5 E8 01 00 00 50 1D AC A5 E8 01 00 00
{266} normal block at 0x000001E8A5AC3C40, 16 bytes long.
Data: <pK > 70 4B AC A5 E8 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E8A5AC3BF0, 16 bytes long.
Data: <HK > 48 4B AC A5 E8 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001E8A5AC2770, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{263} normal block at 0x000001E8A5AC43C0, 16 bytes long.
Data: < K > 20 4B AC A5 E8 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E8A5AC2470, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{261} normal block at 0x000001E8A5AC3F10, 16 bytes long.
Data: <hJ > 68 4A AC A5 E8 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E8A5AC3EC0, 16 bytes long.
Data: <@J > 40 4A AC A5 E8 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E8A5AC4050, 16 bytes long.
Data: < J > 18 4A AC A5 E8 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001E8A5AC3C90, 16 bytes long.
Data: < I > F0 49 AC A5 E8 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001E8A5AC4780, 16 bytes long.
Data: < I > C8 49 AC A5 E8 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000001E8A5AC4000, 16 bytes long.
Data: < I > A0 49 AC A5 E8 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001E8A5AC4690, 16 bytes long.
Data: < 3 > 90 33 AC A5 E8 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x000001E8A5AC3390, 40 bytes long.
Data: < F > 90 46 AC A5 E8 01 00 00 20 C4 AA A5 E8 01 00 00
{252} normal block at 0x000001E8A5AC3F60, 16 bytes long.
Data: < I > 80 49 AC A5 E8 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001E8A5AC44B0, 16 bytes long.
Data: <XI > 58 49 AC A5 E8 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x000001E8A5AC2950, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{249} normal block at 0x000001E8A5AC3BA0, 16 bytes long.
Data: <0I > 30 49 AC A5 E8 01 00 00 00 00 00 00 00 00 00 00
{248} normal block at 0x000001E8A5AC4930, 992 bytes long.
Data: < ; P) > A0 3B AC A5 E8 01 00 00 50 29 AC A5 E8 01 00 00
{84} normal block at 0x000001E8A5AC2C50, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{83} normal block at 0x000001E8A5ABEED0, 16 bytes long.
Data: < > B0 C3 AA A5 E8 01 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x000001E8A5AAC3B0, 40 bytes long.
Data: < P, > D0 EE AB A5 E8 01 00 00 50 2C AC A5 E8 01 00 00
{61} normal block at 0x000001E8A5ABED40, 16 bytes long.
Data: < > 80 EA C8 A6 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001E8A5ABF330, 16 bytes long.
Data: <@ > 40 E9 C8 A6 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001E8A5ABF6F0, 16 bytes long.
Data: < W > F8 57 C5 A6 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001E8A5ABF1F0, 16 bytes long.
Data: < W > D8 57 C5 A6 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001E8A5ABF510, 16 bytes long.
Data: <P > 50 04 C5 A6 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001E8A5ABF3D0, 16 bytes long.
Data: <0 > 30 04 C5 A6 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001E8A5ABEFC0, 16 bytes long.
Data: < > E0 02 C5 A6 F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001E8A5ABEC50, 16 bytes long.
Data: < > 10 04 C5 A6 F7 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x000001E8A5ABF100, 16 bytes long.
Data: <p > 70 04 C5 A6 F7 7F 00 00 00 00 00 00 00 00 00 00
{52} normal block at 0x000001E8A5ABF290, 16 bytes long.
Data: < > 18 C0 C3 A6 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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