Task 38642345
| Name | cdk8_A16_A10_r0_4-QUICO_ATM_GAFF2_NAGL_cdk8-5-6-RND0388_0 |
| Workunit | 31589060 |
| Created | 6 May 2026, 14:40:49 UTC |
| Sent | 6 May 2026, 14:40:54 UTC |
| Report deadline | 11 May 2026, 14:40:54 UTC |
| Received | 8 May 2026, 16:25:31 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 609955 |
| Run time | 7 hours 56 min 39 sec |
| CPU time | 7 hours 56 min 39 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 22,593.40 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 1,002.30 MB |
| Peak swap size | 10.32 GB |
| Peak disk usage | 4.23 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
02:41:44 (67428): wrapper (7.9.26016): starting
02:41:44 (67428): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A10_0.pdb
QB_A16_A10_0.xml
QB_A16_A10.inpcrd
QB_A16_A10_input.yaml
QB_A16_A10.pdb
QB_A16_A10.prmtop
QB_A16_A10_sys.xml
run.bat
run.sh
02:41:46 (67428): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:41:46 (67428): 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:\BOINC\slots\17\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:\BOINC\slots\17\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) : {3835493} normal block at 0x0000010BA72CE210, 8 bytes long.
Data: < > 00 00 D3 A8 0B 01 00 00
..\lib\diagnostics_win.cpp(417) : {3834072} normal block at 0x0000010BA72BE0B0, 1080 bytes long.
Data: <D > 44 00 01 00 CD CD CD CD A0 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x0000010BA72C1280, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
21:18:14 (65236): wrapper (7.9.26016): starting
21:18:14 (65236): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
ƒTƒuƒfƒBƒŒƒNƒgƒŠ‚Ü‚½‚̓tƒ@ƒCƒ‹ D:\BOINC\slots\17\tmp ‚ÍŠù‚É‘¶Ý‚µ‚Ü‚·B
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
01:16:18 (65236): C:/Windows/system32/cmd.exe exited; CPU time 14563.765625
01:16:18 (65236): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 280749739 bytes.
Dumping objects ->
{1819} normal block at 0x000002149CBB5E80, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1808} normal block at 0x000002149CBB0D00, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1797} normal block at 0x000002149CBB0520, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{1786} normal block at 0x000002149CBB01C0, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1775} normal block at 0x000002149CBB0160, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{1744} normal block at 0x000002149CBB5EF0, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1733} normal block at 0x000002149CB9BD30, 140 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) : {1730} normal block at 0x000002149CBB69D0, 8 bytes long.
Data: < > 00 00 B2 9C 14 02 00 00
{1008} normal block at 0x000002149CB9CA30, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{310} normal block at 0x000002149CBB6CA0, 8 bytes long.
Data: < y > A0 79 BB 9C 14 02 00 00
{301} normal block at 0x000002149CBA2330, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x000002149CBB6980, 16 bytes long.
Data: < x > A8 78 BB 9C 14 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x000002149CBB6BB0, 16 bytes long.
Data: < x > 80 78 BB 9C 14 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000002149CBB0760, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x000002149CBB6930, 16 bytes long.
Data: <Xx > 58 78 BB 9C 14 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000002149CBB68E0, 16 bytes long.
Data: <0x > 30 78 BB 9C 14 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000002149CBB6FC0, 16 bytes long.
Data: < x > 08 78 BB 9C 14 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000002149CBB6F70, 16 bytes long.
Data: < w > E0 77 BB 9C 14 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002149CBB5CC0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x000002149CBB6A70, 16 bytes long.
Data: <( > 28 1F BA 9C 14 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000002149CBB0880, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x000002149CBB6890, 16 bytes long.
Data: < > 00 1F BA 9C 14 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002149CBB73D0, 16 bytes long.
Data: < > D8 1E BA 9C 14 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002149CBB7010, 16 bytes long.
Data: < > B0 1E BA 9C 14 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000002149CBB71A0, 16 bytes long.
Data: < > 88 1E BA 9C 14 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002149CBB6A20, 16 bytes long.
Data: <` > 60 1E BA 9C 14 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000002149CBB7290, 16 bytes long.
Data: <8 > 38 1E BA 9C 14 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000002149CBB0B20, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x000002149CBB6840, 16 bytes long.
Data: < > 10 1E BA 9C 14 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002149CBA1E10, 320 bytes long.
Data: <@h > 40 68 BB 9C 14 02 00 00 20 0B BB 9C 14 02 00 00
{280} normal block at 0x000002149CBB6660, 16 bytes long.
Data: < w > C0 77 BB 9C 14 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002149CBB6DE0, 16 bytes long.
Data: < w > 98 77 BB 9C 14 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002149CBB04C0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x000002149CBB7150, 16 bytes long.
Data: <pw > 70 77 BB 9C 14 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000002149CBB0580, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x000002149CBB6610, 16 bytes long.
Data: < v > B8 76 BB 9C 14 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000002149CBB67F0, 16 bytes long.
Data: < v > 90 76 BB 9C 14 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002149CBB7330, 16 bytes long.
Data: <hv > 68 76 BB 9C 14 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002149CBB72E0, 16 bytes long.
Data: <@v > 40 76 BB 9C 14 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000002149CBB6B60, 16 bytes long.
Data: < v > 18 76 BB 9C 14 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002149CBB7380, 16 bytes long.
Data: < u > F0 75 BB 9C 14 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002149CBB6F20, 16 bytes long.
Data: <0] > 30 5D BB 9C 14 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002149CBB5D30, 40 bytes long.
Data: < o ^ > 20 6F BB 9C 14 02 00 00 F0 5E BB 9C 14 02 00 00
{266} normal block at 0x000002149CBB74C0, 16 bytes long.
Data: < u > D0 75 BB 9C 14 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002149CBB6700, 16 bytes long.
Data: < u > A8 75 BB 9C 14 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002149CBB0A00, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x000002149CBB6E80, 16 bytes long.
Data: < u > 80 75 BB 9C 14 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002149CBB7580, 992 bytes long.
Data: < n > 80 6E BB 9C 14 02 00 00 00 0A BB 9C 14 02 00 00
{98} normal block at 0x000002149CBB0100, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x000002149CBADDB0, 16 bytes long.
Data: < > 80 DC B9 9C 14 02 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x000002149CB9DC80, 40 bytes long.
Data: < > B0 DD BA 9C 14 02 00 00 00 01 BB 9C 14 02 00 00
{73} normal block at 0x000002149CBADF40, 16 bytes long.
Data: < - > 80 EA 2D CE F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000002149CBAE170, 16 bytes long.
Data: <@ - > 40 E9 2D CE F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000002149CBAEC10, 16 bytes long.
Data: < W* > F8 57 2A CE F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000002149CBAE8F0, 16 bytes long.
Data: < W* > D8 57 2A CE F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000002149CBAE3A0, 16 bytes long.
Data: <P * > 50 04 2A CE F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002149CBAE9E0, 16 bytes long.
Data: <0 * > 30 04 2A CE F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002149CBAE120, 16 bytes long.
Data: < * > E0 02 2A CE F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002149CBAE990, 16 bytes long.
Data: < * > 10 04 2A CE F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002149CBAE620, 16 bytes long.
Data: <p * > 70 04 2A CE F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002149CBAE670, 16 bytes long.
Data: < ( > 18 C0 28 CE F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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