Task 38607196
| Name | MCL1_A08_A10_r0_5-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND0781_0 |
| Workunit | 31560834 |
| Created | 14 Apr 2026, 8:46:34 UTC |
| Sent | 14 Apr 2026, 9:01:05 UTC |
| Report deadline | 19 Apr 2026, 9:01:05 UTC |
| Received | 14 Apr 2026, 22:51:52 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 652004 |
| Run time | 3 hours 31 min 26 sec |
| CPU time | 3 hours 14 min 32 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 48,745.14 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 489.91 MB |
| Peak swap size | 12.68 GB |
| Peak disk usage | 2.93 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
07:22:26 (26792): wrapper (7.9.26016): starting
07:22:26 (26792): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A10_0.pdb
QB_A08_A10_0.xml
QB_A08_A10.inpcrd
QB_A08_A10_input.yaml
QB_A08_A10.pdb
QB_A08_A10.prmtop
QB_A08_A10_sys.xml
run.bat
run.sh
07:22:27 (26792): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:22:27 (26792): 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\3\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\3\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) : {3835158} normal block at 0x0000018D3E59D990, 8 bytes long.
Data: < Q> > 00 00 51 3E 8D 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833942} normal block at 0x0000018D401EEB10, 1080 bytes long.
Data: < X > F4 58 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x0000018D3E5911F0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
10:31:38 (18108): wrapper (7.9.26016): starting
10:31:38 (18108): 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\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1512} normal block at 0x0000015447754FE0, 8 bytes long.
Data: < mGT > 00 00 6D 47 54 01 00 00
..\lib\diagnostics_win.cpp(417) : {296} normal block at 0x00000154477563C0, 1080 bytes long.
Data: < P > EC 50 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
13:13:40 (4436): wrapper (7.9.26016): starting
13:13:40 (4436): 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\3\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1512} normal block at 0x0000023B77515860, 8 bytes long.
Data: < y; > 00 00 08 79 3B 02 00 00
..\lib\diagnostics_win.cpp(417) : {296} normal block at 0x0000023B77516510, 1080 bytes long.
Data: <ho > 68 6F 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
15:35:54 (11212): wrapper (7.9.26016): starting
15:35:54 (11212): 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\3\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
16:51:01 (11212): C:/Windows/system32/cmd.exe exited; CPU time 3385.171875
16:51:01 (11212): 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: 63679190 bytes.
Dumping objects ->
{1600} normal block at 0x000001BB65BA6410, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1589} normal block at 0x000001BB65BA6560, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1578} normal block at 0x000001BB65BA6170, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1567} normal block at 0x000001BB65BA63A0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1556} normal block at 0x000001BB65BA6330, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1525} normal block at 0x000001BB65B8FCA0, 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) : {1512} normal block at 0x000001BB65BA66C0, 8 bytes long.
Data: < e > 00 00 B3 65 BB 01 00 00
{297} normal block at 0x000001BB65BA6F80, 8 bytes long.
Data: <0v e > 30 76 BA 65 BB 01 00 00
{288} normal block at 0x000001BB65B93610, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{287} normal block at 0x000001BB65BA6F30, 16 bytes long.
Data: < e > A8 11 BA 65 BB 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001BB65BA6D00, 16 bytes long.
Data: < e > 80 11 BA 65 BB 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001BB65BA18B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{284} normal block at 0x000001BB65BA7250, 16 bytes long.
Data: <X e > 58 11 BA 65 BB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001BB65BA6CB0, 16 bytes long.
Data: <0 e > 30 11 BA 65 BB 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001BB65BA6C10, 16 bytes long.
Data: < e > 08 11 BA 65 BB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001BB65BA6C60, 16 bytes long.
Data: < e > E0 10 BA 65 BB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001BB65BA5E60, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{279} normal block at 0x000001BB65BA7110, 16 bytes long.
Data: < e > 98 F0 B8 65 BB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001BB65BA21B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{277} normal block at 0x000001BB65BA6800, 16 bytes long.
Data: <p e > 70 F0 B8 65 BB 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001BB65BA6670, 16 bytes long.
Data: <H e > 48 F0 B8 65 BB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001BB65BA69E0, 16 bytes long.
Data: < e > 20 F0 B8 65 BB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001BB65BA7520, 16 bytes long.
Data: < e > F8 EF B8 65 BB 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001BB65BA67B0, 16 bytes long.
Data: < e > D0 EF B8 65 BB 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001BB65BA6E90, 16 bytes long.
Data: < e > A8 EF B8 65 BB 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001BB65BA19D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{269} normal block at 0x000001BB65BA70C0, 16 bytes long.
Data: < e > 80 EF B8 65 BB 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001BB65B8EF80, 320 bytes long.
Data: < p e e > C0 70 BA 65 BB 01 00 00 D0 19 BA 65 BB 01 00 00
{267} normal block at 0x000001BB65BA7480, 16 bytes long.
Data: < e > C0 10 BA 65 BB 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001BB65BA6BC0, 16 bytes long.
Data: < e > 98 10 BA 65 BB 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001BB65BA1850, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{264} normal block at 0x000001BB65BA7570, 16 bytes long.
Data: <p e > 70 10 BA 65 BB 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001BB65BA1490, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{262} normal block at 0x000001BB65BA6D50, 16 bytes long.
Data: < e > B8 0F BA 65 BB 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001BB65BA6B20, 16 bytes long.
Data: < e > 90 0F BA 65 BB 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001BB65BA6760, 16 bytes long.
Data: <h e > 68 0F BA 65 BB 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001BB65BA6AD0, 16 bytes long.
Data: <@ e > 40 0F BA 65 BB 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001BB65BA73E0, 16 bytes long.
Data: < e > 18 0F BA 65 BB 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001BB65BA7340, 16 bytes long.
Data: < e > F0 0E BA 65 BB 01 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x000001BB65BA7020, 16 bytes long.
Data: < d e > F0 64 BA 65 BB 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x000001BB65BA64F0, 40 bytes long.
Data: < p e e > 20 70 BA 65 BB 01 00 00 A0 FC B8 65 BB 01 00 00
{253} normal block at 0x000001BB65BA6FD0, 16 bytes long.
Data: < e > D0 0E BA 65 BB 01 00 00 00 00 00 00 00 00 00 00
{252} normal block at 0x000001BB65BA75C0, 16 bytes long.
Data: < e > A8 0E BA 65 BB 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x000001BB65BA1EB0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{250} normal block at 0x000001BB65BA6A80, 16 bytes long.
Data: < e > 80 0E BA 65 BB 01 00 00 00 00 00 00 00 00 00 00
{249} normal block at 0x000001BB65BA0E80, 992 bytes long.
Data: < j e e > 80 6A BA 65 BB 01 00 00 B0 1E BA 65 BB 01 00 00
{85} normal block at 0x000001BB65BA1910, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{84} normal block at 0x000001BB65B9E740, 16 bytes long.
Data: < e > 10 EC B8 65 BB 01 00 00 00 00 00 00 00 00 00 00
{83} normal block at 0x000001BB65B8EC10, 40 bytes long.
Data: <@ e e > 40 E7 B9 65 BB 01 00 00 10 19 BA 65 BB 01 00 00
{62} normal block at 0x000001BB65B9EA60, 16 bytes long.
Data: < > 80 EA AD FD F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001BB65B9EA10, 16 bytes long.
Data: <@ > 40 E9 AD FD F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000001BB65B9E100, 16 bytes long.
Data: < W > F8 57 AA FD F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000001BB65B9E420, 16 bytes long.
Data: < W > D8 57 AA FD F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000001BB65B9EBF0, 16 bytes long.
Data: <P > 50 04 AA FD F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000001BB65B9E1A0, 16 bytes long.
Data: <0 > 30 04 AA FD F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x000001BB65B9E6A0, 16 bytes long.
Data: < > E0 02 AA FD F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x000001BB65B9E970, 16 bytes long.
Data: < > 10 04 AA FD F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x000001BB65B9DF20, 16 bytes long.
Data: <p > 70 04 AA FD F7 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x000001BB65B9E9C0, 16 bytes long.
Data: < > 18 C0 A8 FD F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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