Task 38611584
| Name | tnks2_A01_A11_r0_1-QUICO_ATM_GAFF2_NAGL_TNKS2-5-6-RND6567_0 |
| Workunit | 31564302 |
| Created | 15 Apr 2026, 21:05:47 UTC |
| Sent | 15 Apr 2026, 21:06:00 UTC |
| Report deadline | 20 Apr 2026, 21:06:00 UTC |
| Received | 16 Apr 2026, 12:20:01 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 582876 |
| Run time | 2 hours 32 min 2 sec |
| CPU time | 2 hours 32 min 2 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 33,169.48 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 527.18 MB |
| Peak swap size | 8.19 GB |
| Peak disk usage | 2.95 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
10:47:21 (25848): wrapper (7.9.26016): starting
10:47:21 (25848): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A01_A11_0.pdb
QB_A01_A11_0.xml
QB_A01_A11.inpcrd
QB_A01_A11_input.yaml
QB_A01_A11.pdb
QB_A01_A11.prmtop
QB_A01_A11_sys.xml
run.bat
run.sh
10:47:22 (25848): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:47:22 (25848): 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\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 'D:\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.
13:39:35 (5808): wrapper (7.9.26016): starting
13:39:35 (5808): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
14:18:23 (5808): C:/Windows/system32/cmd.exe exited; CPU time 2346.296875
14:18:23 (5808): 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: 36930260 bytes.
Dumping objects ->
{1575} normal block at 0x000001E8037EF870, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1564} normal block at 0x000001E8037EF4F0, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1553} normal block at 0x000001E8037EF1E0, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{1542} normal block at 0x000001E8037EF800, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1531} normal block at 0x000001E8037EF330, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{1500} normal block at 0x000001E8037E0440, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1489} normal block at 0x000001E8037DB100, 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) : {1486} normal block at 0x000001E8037F5740, 8 bytes long.
Data: < s > 00 00 73 03 E8 01 00 00
{886} normal block at 0x000001E8037DBCA0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{305} normal block at 0x000001E8037F5880, 8 bytes long.
Data: < e > D0 65 7F 03 E8 01 00 00
{296} normal block at 0x000001E8037E2110, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001E8037F5C40, 16 bytes long.
Data: < d > D8 64 7F 03 E8 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001E8037F5BA0, 16 bytes long.
Data: < d > B0 64 7F 03 E8 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001E8037F1B50, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001E8037F60F0, 16 bytes long.
Data: < d > 88 64 7F 03 E8 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001E8037F5510, 16 bytes long.
Data: <`d > 60 64 7F 03 E8 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001E8037F6000, 16 bytes long.
Data: <8d > 38 64 7F 03 E8 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001E8037F6050, 16 bytes long.
Data: < d > 10 64 7F 03 E8 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001E8037EF560, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001E8037F5EC0, 16 bytes long.
Data: <X } > 58 EE 7D 03 E8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001E8037F16D0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001E8037F5B00, 16 bytes long.
Data: <0 } > 30 EE 7D 03 E8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001E8037F5F10, 16 bytes long.
Data: < } > 08 EE 7D 03 E8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001E8037F5920, 16 bytes long.
Data: < } > E0 ED 7D 03 E8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001E8037F54C0, 16 bytes long.
Data: < } > B8 ED 7D 03 E8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001E8037F5B50, 16 bytes long.
Data: < } > 90 ED 7D 03 E8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001E8037F5560, 16 bytes long.
Data: <h } > 68 ED 7D 03 E8 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001E8037F17F0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001E8037F58D0, 16 bytes long.
Data: <@ } > 40 ED 7D 03 E8 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001E8037DED40, 320 bytes long.
Data: < X > D0 58 7F 03 E8 01 00 00 F0 17 7F 03 E8 01 00 00
{275} normal block at 0x000001E8037F5830, 16 bytes long.
Data: < c > F0 63 7F 03 E8 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001E8037F5380, 16 bytes long.
Data: < c > C8 63 7F 03 E8 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001E8037F1C10, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001E8037F5C90, 16 bytes long.
Data: < c > A0 63 7F 03 E8 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001E8037F1310, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001E8037F5CE0, 16 bytes long.
Data: < b > E8 62 7F 03 E8 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001E8037F5AB0, 16 bytes long.
Data: < b > C0 62 7F 03 E8 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001E8037F57E0, 16 bytes long.
Data: < b > 98 62 7F 03 E8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001E8037F53D0, 16 bytes long.
Data: <pb > 70 62 7F 03 E8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001E8037F5330, 16 bytes long.
Data: <Hb > 48 62 7F 03 E8 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001E8037F5A60, 16 bytes long.
Data: < b > 20 62 7F 03 E8 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001E8037F5BF0, 16 bytes long.
Data: < ~ > 90 F7 7E 03 E8 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001E8037EF790, 40 bytes long.
Data: < [ @ ~ > F0 5B 7F 03 E8 01 00 00 40 04 7E 03 E8 01 00 00
{261} normal block at 0x000001E8037F5E70, 16 bytes long.
Data: < b > 00 62 7F 03 E8 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001E8037F5A10, 16 bytes long.
Data: < a > D8 61 7F 03 E8 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001E8037F0F50, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001E8037F5420, 16 bytes long.
Data: < a > B0 61 7F 03 E8 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001E8037F61B0, 992 bytes long.
Data: < T P > 20 54 7F 03 E8 01 00 00 50 0F 7F 03 E8 01 00 00
{93} normal block at 0x000001E8037F18B0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001E8037EDC90, 16 bytes long.
Data: < ~ > A0 F3 7E 03 E8 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001E8037EF3A0, 40 bytes long.
Data: < ~ > 90 DC 7E 03 E8 01 00 00 B0 18 7F 03 E8 01 00 00
{70} normal block at 0x000001E8037EDBF0, 16 bytes long.
Data: < > 80 EA 18 9C F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001E8037ED5B0, 16 bytes long.
Data: <@ > 40 E9 18 9C F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001E8037ED560, 16 bytes long.
Data: < W > F8 57 15 9C F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001E8037ED3D0, 16 bytes long.
Data: < W > D8 57 15 9C F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001E8037EDAB0, 16 bytes long.
Data: <P > 50 04 15 9C F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001E8037EDB50, 16 bytes long.
Data: <0 > 30 04 15 9C F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001E8037ED4C0, 16 bytes long.
Data: < > E0 02 15 9C F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001E8037ED600, 16 bytes long.
Data: < > 10 04 15 9C F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001E8037ED7E0, 16 bytes long.
Data: <p > 70 04 15 9C F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001E8037ED510, 16 bytes long.
Data: < > 18 C0 13 9C F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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