Task 38644305
| Name | cdk8_A24_A05_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-5-6-RND8356_0 |
| Workunit | 31589990 |
| Created | 8 May 2026, 11:51:10 UTC |
| Sent | 8 May 2026, 11:51:19 UTC |
| Report deadline | 13 May 2026, 11:51:19 UTC |
| Received | 8 May 2026, 20:15:35 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 647993 |
| Run time | 5 hours 20 min 14 sec |
| CPU time | 5 hours 16 min 14 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 56,286.76 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 950.74 MB |
| Peak swap size | 10.40 GB |
| Peak disk usage | 3.28 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
06:48:50 (43924): wrapper (7.9.26016): starting
06:48:50 (43924): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A05_0.pdb
QB_A24_A05_0.xml
QB_A24_A05.inpcrd
QB_A24_A05_input.yaml
QB_A24_A05.pdb
QB_A24_A05.prmtop
QB_A24_A05_sys.xml
run.bat
run.sh
06:48:52 (43924): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:48:52 (43924): 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\24\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\24\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) : {3835137} normal block at 0x000001AE63A1F220, 8 bytes long.
Data: < c > 00 00 9A 63 AE 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833950} normal block at 0x000001AE63A4AA60, 1080 bytes long.
Data: < 0 > F8 85 00 00 CD CD CD CD 30 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001AE63A21010, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:10:20 (20648): wrapper (7.9.26016): starting
10:10:20 (20648): 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\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
14:13:11 (20648): C:/Windows/system32/cmd.exe exited; CPU time 14416.593750
14:13:11 (20648): 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: 340761809 bytes.
Dumping objects ->
{1575} normal block at 0x00000138B2244C40, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1564} normal block at 0x00000138B2244AF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1553} normal block at 0x00000138B2244A10, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1542} normal block at 0x00000138B2244A80, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1531} normal block at 0x00000138B2244BD0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1500} normal block at 0x00000138B2239090, 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) : {1487} normal block at 0x00000138B22460E0, 8 bytes long.
Data: < { 8 > 00 00 7B B2 38 01 00 00
{301} normal block at 0x00000138B2246040, 8 bytes long.
Data: < f$ 8 > 10 66 24 B2 38 01 00 00
{292} normal block at 0x00000138B2235BC0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x00000138B2245230, 16 bytes long.
Data: < e$ 8 > 18 65 24 B2 38 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000138B2245CD0, 16 bytes long.
Data: < d$ 8 > F0 64 24 B2 38 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000138B223FA50, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x00000138B2245870, 16 bytes long.
Data: < d$ 8 > C8 64 24 B2 38 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000138B2246130, 16 bytes long.
Data: < d$ 8 > A0 64 24 B2 38 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000138B2245730, 16 bytes long.
Data: <xd$ 8 > 78 64 24 B2 38 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000138B2245FA0, 16 bytes long.
Data: <Pd$ 8 > 50 64 24 B2 38 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000138B2244930, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x00000138B2245F50, 16 bytes long.
Data: < " 8 > C8 ED 22 B2 38 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000138B2240350, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x00000138B2246090, 16 bytes long.
Data: < " 8 > A0 ED 22 B2 38 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000138B2245F00, 16 bytes long.
Data: <x " 8 > 78 ED 22 B2 38 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000138B2245C30, 16 bytes long.
Data: <P " 8 > 50 ED 22 B2 38 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000138B2245BE0, 16 bytes long.
Data: <( " 8 > 28 ED 22 B2 38 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000138B2245EB0, 16 bytes long.
Data: < " 8 > 00 ED 22 B2 38 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000138B2245690, 16 bytes long.
Data: < " 8 > D8 EC 22 B2 38 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000138B223FBD0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x00000138B2245820, 16 bytes long.
Data: < " 8 > B0 EC 22 B2 38 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000138B222ECB0, 320 bytes long.
Data: < X$ 8 # 8 > 20 58 24 B2 38 01 00 00 D0 FB 23 B2 38 01 00 00
{271} normal block at 0x00000138B2245B90, 16 bytes long.
Data: <0d$ 8 > 30 64 24 B2 38 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000138B22457D0, 16 bytes long.
Data: < d$ 8 > 08 64 24 B2 38 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000138B223FF30, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x00000138B22456E0, 16 bytes long.
Data: < c$ 8 > E0 63 24 B2 38 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000138B2240230, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x00000138B22453C0, 16 bytes long.
Data: <(c$ 8 > 28 63 24 B2 38 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000138B2245E60, 16 bytes long.
Data: < c$ 8 > 00 63 24 B2 38 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000138B2245FF0, 16 bytes long.
Data: < b$ 8 > D8 62 24 B2 38 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000138B2245C80, 16 bytes long.
Data: < b$ 8 > B0 62 24 B2 38 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000138B2245D70, 16 bytes long.
Data: < b$ 8 > 88 62 24 B2 38 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000138B2245D20, 16 bytes long.
Data: <`b$ 8 > 60 62 24 B2 38 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000138B2245E10, 16 bytes long.
Data: <`K$ 8 > 60 4B 24 B2 38 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000138B2244B60, 40 bytes long.
Data: < ^$ 8 # 8 > 10 5E 24 B2 38 01 00 00 90 90 23 B2 38 01 00 00
{257} normal block at 0x00000138B22455A0, 16 bytes long.
Data: <@b$ 8 > 40 62 24 B2 38 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000138B2245DC0, 16 bytes long.
Data: < b$ 8 > 18 62 24 B2 38 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x00000138B2240050, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x00000138B2245B40, 16 bytes long.
Data: < a$ 8 > F0 61 24 B2 38 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000138B22461F0, 992 bytes long.
Data: <@[$ 8 P $ 8 > 40 5B 24 B2 38 01 00 00 50 00 24 B2 38 01 00 00
{89} normal block at 0x00000138B22402F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x00000138B223EF00, 16 bytes long.
Data: <@ " 8 > 40 EC 22 B2 38 01 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x00000138B222EC40, 40 bytes long.
Data: < # 8 $ 8 > 00 EF 23 B2 38 01 00 00 F0 02 24 B2 38 01 00 00
{66} normal block at 0x00000138B223ED20, 16 bytes long.
Data: < r > 80 EA FA 72 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000138B223E9B0, 16 bytes long.
Data: <@ r > 40 E9 FA 72 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000138B223EB40, 16 bytes long.
Data: < W r > F8 57 F7 72 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000138B223F090, 16 bytes long.
Data: < W r > D8 57 F7 72 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000138B223EFF0, 16 bytes long.
Data: <P r > 50 04 F7 72 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000138B223F040, 16 bytes long.
Data: <0 r > 30 04 F7 72 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000138B223EEB0, 16 bytes long.
Data: < r > E0 02 F7 72 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000138B223E730, 16 bytes long.
Data: < r > 10 04 F7 72 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000138B223F590, 16 bytes long.
Data: <p r > 70 04 F7 72 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000138B223E7D0, 16 bytes long.
Data: < r > 18 C0 F5 72 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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