Task 38635357
| Name | shp2_A09_A08_r0_1-QUICO_ATM_GAFF2_NAGL_shp2-0-6-RND5544_0 |
| Workunit | 31583817 |
| Created | 28 Apr 2026, 13:09:16 UTC |
| Sent | 28 Apr 2026, 13:16:47 UTC |
| Report deadline | 3 May 2026, 13:16:47 UTC |
| Received | 28 Apr 2026, 22:22:23 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 652297 |
| Run time | 9 hours 5 min 36 sec |
| CPU time | 9 hours 9 min 11 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,498.09 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 824.02 MB |
| Peak swap size | 7.19 GB |
| Peak disk usage | 3.14 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
21:18:44 (16324): wrapper (7.9.26016): starting
21:18:44 (16324): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A08_0.pdb
QB_A09_A08_0.xml
QB_A09_A08.inpcrd
QB_A09_A08_input.yaml
QB_A09_A08.pdb
QB_A09_A08.prmtop
QB_A09_A08_sys.xml
run.bat
run.sh
21:18:46 (16324): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:18:46 (16324): 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 'D:\ProgramData\BOINC\slots\2\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 'D:\ProgramData\BOINC\slots\2\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
06:21:23 (16324): C:/Windows/system32/cmd.exe exited; CPU time 32951.203125
06:21:23 (16324): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 471486679 bytes.
Dumping objects ->
{3835329} normal block at 0x0000019570E9CF80, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835318} normal block at 0x0000019570E9C7A0, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835307} normal block at 0x0000019570E9C3B0, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835296} normal block at 0x0000019570E9CB20, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835285} normal block at 0x000001956F225050, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835254} normal block at 0x0000019570EEA600, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835243} normal block at 0x0000019570EFE8F0, 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) : {3835240} normal block at 0x000001956F21D700, 8 bytes long.
Data: < [o• > 00 00 5B 6F 95 01 00 00
{3834589} normal block at 0x0000019570EFE630, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833965} normal block at 0x000001956F21DED0, 8 bytes long.
Data: <0#÷p• > 30 23 F7 70 95 01 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001956F210AD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000001956F212330, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000001956F226130, 16 bytes long.
Data: <(i"o• > 28 69 22 6F 95 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001956F225A00, 16 bytes long.
Data: < i"o• > 00 69 22 6F 95 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001956F2200F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000001956F225EB0, 16 bytes long.
Data: <Øh"o• > D8 68 22 6F 95 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001956F225AF0, 16 bytes long.
Data: <°h"o• > B0 68 22 6F 95 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001956F2259B0, 16 bytes long.
Data: < h"o• > 88 68 22 6F 95 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001956F226450, 16 bytes long.
Data: <`h"o• > 60 68 22 6F 95 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001956F2250C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000001956F225960, 16 bytes long.
Data: <¸µ o• > B8 B5 20 6F 95 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001956F21FEB0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000001956F2260E0, 16 bytes long.
Data: < µ o• > 90 B5 20 6F 95 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001956F225C80, 16 bytes long.
Data: <hµ o• > 68 B5 20 6F 95 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001956F225910, 16 bytes long.
Data: <@µ o• > 40 B5 20 6F 95 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001956F226090, 16 bytes long.
Data: < µ o• > 18 B5 20 6F 95 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001956F226310, 16 bytes long.
Data: <ð´ o• > F0 B4 20 6F 95 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001956F226540, 16 bytes long.
Data: <È´ o• > C8 B4 20 6F 95 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001956F220090, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000001956F2263B0, 16 bytes long.
Data: < ´ o• > A0 B4 20 6F 95 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001956F20B4A0, 320 bytes long.
Data: <°c"o• "o• > B0 63 22 6F 95 01 00 00 90 00 22 6F 95 01 00 00
{278} normal block at 0x000001956F225AA0, 16 bytes long.
Data: <@h"o• > 40 68 22 6F 95 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001956F2258C0, 16 bytes long.
Data: < h"o• > 18 68 22 6F 95 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001956F21FC70, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000001956F225C30, 16 bytes long.
Data: <ðg"o• > F0 67 22 6F 95 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001956F21F5B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000001956F225820, 16 bytes long.
Data: <8g"o• > 38 67 22 6F 95 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001956F225B90, 16 bytes long.
Data: < g"o• > 10 67 22 6F 95 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001956F225FF0, 16 bytes long.
Data: <èf"o• > E8 66 22 6F 95 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001956F2256E0, 16 bytes long.
Data: <Àf"o• > C0 66 22 6F 95 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001956F225FA0, 16 bytes long.
Data: < f"o• > 98 66 22 6F 95 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001956F225CD0, 16 bytes long.
Data: <pf"o• > 70 66 22 6F 95 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001956F225780, 16 bytes long.
Data: < N"o• > 90 4E 22 6F 95 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001956F224E90, 40 bytes long.
Data: < W"o• ¦îp• > 80 57 22 6F 95 01 00 00 00 A6 EE 70 95 01 00 00
{264} normal block at 0x000001956F226400, 16 bytes long.
Data: <Pf"o• > 50 66 22 6F 95 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001956F225870, 16 bytes long.
Data: <(f"o• > 28 66 22 6F 95 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001956F220210, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000001956F225D70, 16 bytes long.
Data: < f"o• > 00 66 22 6F 95 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001956F226600, 992 bytes long.
Data: <p]"o• "o• > 70 5D 22 6F 95 01 00 00 10 02 22 6F 95 01 00 00
{96} normal block at 0x000001956F21FF10, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000001956F21D2F0, 16 bytes long.
Data: <0Q"o• > 30 51 22 6F 95 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001956F225130, 40 bytes long.
Data: <ðÒ!o• ÿ!o• > F0 D2 21 6F 95 01 00 00 10 FF 21 6F 95 01 00 00
{73} normal block at 0x000001956F21D7F0, 16 bytes long.
Data: < êLUö > 80 EA 4C 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001956F21E010, 16 bytes long.
Data: <@éLUö > 40 E9 4C 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001956F21DB10, 16 bytes long.
Data: <øWIUö > F8 57 49 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001956F21D340, 16 bytes long.
Data: <ØWIUö > D8 57 49 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001956F21DF70, 16 bytes long.
Data: <P IUö > 50 04 49 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001956F21DBB0, 16 bytes long.
Data: <0 IUö > 30 04 49 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001956F21DAC0, 16 bytes long.
Data: <à IUö > E0 02 49 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001956F21D4D0, 16 bytes long.
Data: < IUö > 10 04 49 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001956F21D7A0, 16 bytes long.
Data: <p IUö > 70 04 49 55 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001956F21D660, 16 bytes long.
Data: < ÀGUö > 18 C0 47 55 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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