Task 38611306
| Name | tnks2_A16_A11_r0_2-QUICO_ATM_GAFF2_NAGL_TNKS2-5-6-RND8623_0 |
| Workunit | 31564068 |
| Created | 15 Apr 2026, 18:18:24 UTC |
| Sent | 15 Apr 2026, 18:18:28 UTC |
| Report deadline | 20 Apr 2026, 18:18:28 UTC |
| Received | 16 Apr 2026, 8:46:25 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 582876 |
| Run time | 2 hours 34 min 33 sec |
| CPU time | 2 hours 34 min 33 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 | 508.54 MB |
| Peak swap size | 8.18 GB |
| Peak disk usage | 3.48 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
23:12:57 (25152): wrapper (7.9.26016): starting
23:12:57 (25152): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A11_0.pdb
QB_A16_A11_0.xml
QB_A16_A11.inpcrd
QB_A16_A11_input.yaml
QB_A16_A11.pdb
QB_A16_A11.prmtop
QB_A16_A11_sys.xml
run.bat
run.sh
23:12:58 (25152): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:12:58 (25152): 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.
09:29:29 (25920): wrapper (7.9.26016): starting
09:29:29 (25920): 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
10:44:46 (25920): C:/Windows/system32/cmd.exe exited; CPU time 4611.734375
10:44:46 (25920): 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: 70235840 bytes.
Dumping objects ->
{1575} normal block at 0x000002B6F10CF1E0, 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 0x000002B6F10CF2C0, 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 0x000002B6F10CF800, 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 0x000002B6F10CF6B0, 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 0x000002B6F10CF870, 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 0x000002B6F10C0440, 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 0x000002B6F10BB100, 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 0x000002B6F10D5FB0, 8 bytes long.
Data: < > 00 00 05 F1 B6 02 00 00
{886} normal block at 0x000002B6F10BBCA0, 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 0x000002B6F10D56F0, 8 bytes long.
Data: < e > D0 65 0D F1 B6 02 00 00
{296} normal block at 0x000002B6F10C2230, 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 0x000002B6F10D5AB0, 16 bytes long.
Data: < d > D8 64 0D F1 B6 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002B6F10D60A0, 16 bytes long.
Data: < d > B0 64 0D F1 B6 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002B6F10D0E30, 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 0x000002B6F10D5C40, 16 bytes long.
Data: < d > 88 64 0D F1 B6 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002B6F10D56A0, 16 bytes long.
Data: <`d > 60 64 0D F1 B6 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002B6F10D55B0, 16 bytes long.
Data: <8d > 38 64 0D F1 B6 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002B6F10D6000, 16 bytes long.
Data: < d > 10 64 0D F1 B6 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002B6F10CF640, 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 0x000002B6F10D5290, 16 bytes long.
Data: <X > 58 EE 0B F1 B6 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002B6F10D13D0, 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 0x000002B6F10D5A60, 16 bytes long.
Data: <0 > 30 EE 0B F1 B6 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002B6F10D5CE0, 16 bytes long.
Data: < > 08 EE 0B F1 B6 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002B6F10D5F60, 16 bytes long.
Data: < > E0 ED 0B F1 B6 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002B6F10D5560, 16 bytes long.
Data: < > B8 ED 0B F1 B6 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002B6F10D5EC0, 16 bytes long.
Data: < > 90 ED 0B F1 B6 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002B6F10D5380, 16 bytes long.
Data: <h > 68 ED 0B F1 B6 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002B6F10D1730, 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 0x000002B6F10D5510, 16 bytes long.
Data: <@ > 40 ED 0B F1 B6 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002B6F10BED40, 320 bytes long.
Data: < U 0 > 10 55 0D F1 B6 02 00 00 30 17 0D F1 B6 02 00 00
{275} normal block at 0x000002B6F10D5F10, 16 bytes long.
Data: < c > F0 63 0D F1 B6 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002B6F10D5A10, 16 bytes long.
Data: < c > C8 63 0D F1 B6 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002B6F10D0FB0, 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 0x000002B6F10D5650, 16 bytes long.
Data: < c > A0 63 0D F1 B6 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002B6F10D1250, 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 0x000002B6F10D6050, 16 bytes long.
Data: < b > E8 62 0D F1 B6 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000002B6F10D54C0, 16 bytes long.
Data: < b > C0 62 0D F1 B6 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002B6F10D5740, 16 bytes long.
Data: < b > 98 62 0D F1 B6 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002B6F10D5DD0, 16 bytes long.
Data: <pb > 70 62 0D F1 B6 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002B6F10D59C0, 16 bytes long.
Data: <Hb > 48 62 0D F1 B6 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002B6F10D5880, 16 bytes long.
Data: < b > 20 62 0D F1 B6 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000002B6F10D5420, 16 bytes long.
Data: < > 10 F4 0C F1 B6 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002B6F10CF410, 40 bytes long.
Data: < T @ > 20 54 0D F1 B6 02 00 00 40 04 0C F1 B6 02 00 00
{261} normal block at 0x000002B6F10D5470, 16 bytes long.
Data: < b > 00 62 0D F1 B6 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000002B6F10D5D80, 16 bytes long.
Data: < a > D8 61 0D F1 B6 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002B6F10D1910, 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 0x000002B6F10D5970, 16 bytes long.
Data: < a > B0 61 0D F1 B6 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000002B6F10D61B0, 992 bytes long.
Data: <pY > 70 59 0D F1 B6 02 00 00 10 19 0D F1 B6 02 00 00
{93} normal block at 0x000002B6F10D1070, 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 0x000002B6F10CD470, 16 bytes long.
Data: <P > 50 F2 0C F1 B6 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000002B6F10CF250, 40 bytes long.
Data: <p p > 70 D4 0C F1 B6 02 00 00 70 10 0D F1 B6 02 00 00
{70} normal block at 0x000002B6F10CD920, 16 bytes long.
Data: < > 80 EA 18 9C F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002B6F10CD150, 16 bytes long.
Data: <@ > 40 E9 18 9C F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002B6F10CD100, 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 0x000002B6F10CD560, 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 0x000002B6F10CDD30, 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 0x000002B6F10CCF70, 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 0x000002B6F10CD6F0, 16 bytes long.
Data: < > E0 02 15 9C F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002B6F10CD790, 16 bytes long.
Data: < > 10 04 15 9C F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002B6F10CDC90, 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 0x000002B6F10CDBA0, 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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