Task 38598287
| Name | MCL1_A35_A41_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-0-6-RND6082_3 |
| Workunit | 31553167 |
| Created | 8 Apr 2026, 9:18:38 UTC |
| Sent | 8 Apr 2026, 9:24:14 UTC |
| Report deadline | 13 Apr 2026, 9:24:14 UTC |
| Received | 8 Apr 2026, 12:01:37 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651810 |
| Run time | 1 hours 30 min 2 sec |
| CPU time | 1 hours 28 min 54 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 31,247.49 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 510.18 MB |
| Peak swap size | 12.62 GB |
| Peak disk usage | 2.92 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:24:56 (24328): wrapper (7.9.26016): starting
11:24:56 (24328): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A41_0.pdb
QB_A35_A41_0.xml
QB_A35_A41.inpcrd
QB_A35_A41_input.yaml
QB_A35_A41.pdb
QB_A35_A41.prmtop
QB_A35_A41_sys.xml
run.bat
run.sh
11:24:57 (24328): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:24:57 (24328): 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\6\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\6\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) : {3835148} normal block at 0x000001E5007B5F10, 8 bytes long.
Data: < q > 00 00 71 00 E5 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001E50088E3F0, 1080 bytes long.
Data: <h > 68 0B 00 00 CD CD CD CD 00 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001E5007A0B10, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:31:19 (8164): wrapper (7.9.26016): starting
12:31:19 (8164): 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\6\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
14:01:19 (8164): C:/Windows/system32/cmd.exe exited; CPU time 5334.296875
14:01:19 (8164): 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: 77148226 bytes.
Dumping objects ->
{1581} normal block at 0x0000016AD12453F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1570} normal block at 0x0000016AD1245850, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1559} normal block at 0x0000016AD1245690, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1548} normal block at 0x0000016AD1245620, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1537} normal block at 0x0000016AD12452A0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1506} normal block at 0x0000016AD1230A80, 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) : {1493} normal block at 0x0000016AD1245F60, 8 bytes long.
Data: < s j > 00 00 73 D1 6A 01 00 00
{306} normal block at 0x0000016AD1246CD0, 8 bytes long.
Data: < q$ j > B0 71 24 D1 6A 01 00 00
{297} normal block at 0x0000016AD12321B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x0000016AD1246640, 16 bytes long.
Data: < p$ j > B8 70 24 D1 6A 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000016AD12468C0, 16 bytes long.
Data: < p$ j > 90 70 24 D1 6A 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000016AD1240100, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x0000016AD1246140, 16 bytes long.
Data: <hp$ j > 68 70 24 D1 6A 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000016AD1245F10, 16 bytes long.
Data: <@p$ j > 40 70 24 D1 6A 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000016AD12465A0, 16 bytes long.
Data: < p$ j > 18 70 24 D1 6A 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000016AD1246550, 16 bytes long.
Data: < o$ j > F0 6F 24 D1 6A 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000016AD12457E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x0000016AD1246C80, 16 bytes long.
Data: <X " j > 58 F5 22 D1 6A 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000016AD1240520, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x0000016AD12469B0, 16 bytes long.
Data: <0 " j > 30 F5 22 D1 6A 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000016AD1246500, 16 bytes long.
Data: < " j > 08 F5 22 D1 6A 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000016AD1245FB0, 16 bytes long.
Data: < " j > E0 F4 22 D1 6A 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000016AD1246A00, 16 bytes long.
Data: < " j > B8 F4 22 D1 6A 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000016AD1246C30, 16 bytes long.
Data: < " j > 90 F4 22 D1 6A 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000016AD1246BE0, 16 bytes long.
Data: <h " j > 68 F4 22 D1 6A 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000016AD123FBC0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x0000016AD1246B90, 16 bytes long.
Data: <@ " j > 40 F4 22 D1 6A 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000016AD122F440, 320 bytes long.
Data: < k$ j # j > 90 6B 24 D1 6A 01 00 00 C0 FB 23 D1 6A 01 00 00
{276} normal block at 0x0000016AD1246870, 16 bytes long.
Data: < o$ j > D0 6F 24 D1 6A 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000016AD1246910, 16 bytes long.
Data: < o$ j > A8 6F 24 D1 6A 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000016AD123FEC0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x0000016AD12467D0, 16 bytes long.
Data: < o$ j > 80 6F 24 D1 6A 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000016AD123FCE0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x0000016AD1246B40, 16 bytes long.
Data: < n$ j > C8 6E 24 D1 6A 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000016AD12464B0, 16 bytes long.
Data: < n$ j > A0 6E 24 D1 6A 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000016AD1246190, 16 bytes long.
Data: <xn$ j > 78 6E 24 D1 6A 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000016AD1246460, 16 bytes long.
Data: <Pn$ j > 50 6E 24 D1 6A 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000016AD1246730, 16 bytes long.
Data: <(n$ j > 28 6E 24 D1 6A 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000016AD12461E0, 16 bytes long.
Data: < n$ j > 00 6E 24 D1 6A 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000016AD1246410, 16 bytes long.
Data: < S$ j > 10 53 24 D1 6A 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000016AD1245310, 40 bytes long.
Data: < d$ j # j > 10 64 24 D1 6A 01 00 00 80 0A 23 D1 6A 01 00 00
{262} normal block at 0x0000016AD1246AA0, 16 bytes long.
Data: < m$ j > E0 6D 24 D1 6A 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000016AD1246780, 16 bytes long.
Data: < m$ j > B8 6D 24 D1 6A 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000016AD12404C0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x0000016AD12465F0, 16 bytes long.
Data: < m$ j > 90 6D 24 D1 6A 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000016AD1246D90, 992 bytes long.
Data: < e$ j $ j > F0 65 24 D1 6A 01 00 00 C0 04 24 D1 6A 01 00 00
{94} normal block at 0x0000016AD1240040, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x0000016AD123D600, 16 bytes long.
Data: < T$ j > D0 54 24 D1 6A 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000016AD12454D0, 40 bytes long.
Data: < # j @ $ j > 00 D6 23 D1 6A 01 00 00 40 00 24 D1 6A 01 00 00
{71} normal block at 0x0000016AD123E190, 16 bytes long.
Data: < > 80 EA 80 E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000016AD123DC90, 16 bytes long.
Data: <@ > 40 E9 80 E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000016AD123DFB0, 16 bytes long.
Data: < W} > F8 57 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000016AD123D510, 16 bytes long.
Data: < W} > D8 57 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000016AD123E280, 16 bytes long.
Data: <P } > 50 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000016AD123DF10, 16 bytes long.
Data: <0 } > 30 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000016AD123DF60, 16 bytes long.
Data: < } > E0 02 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000016AD123DA60, 16 bytes long.
Data: < } > 10 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000016AD123DD30, 16 bytes long.
Data: <p } > 70 04 7D E1 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000016AD123E460, 16 bytes long.
Data: < { > 18 C0 7B E1 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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