Task 38640201
| Name | p38_3_A09_A08_r0_5-QUICO_ATM_OpenFF_NAGL_p38_3-4-6-RND1487_1 |
| Workunit | 31587566 |
| Created | 1 May 2026, 9:36:01 UTC |
| Sent | 1 May 2026, 9:36:06 UTC |
| Report deadline | 6 May 2026, 9:36:06 UTC |
| Received | 1 May 2026, 19:36:22 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 629577 |
| Run time | 2 hours 43 min 45 sec |
| CPU time | 2 hours 37 min 5 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 53,463.85 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 704.99 MB |
| Peak swap size | 10.00 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:18:13 (44584): wrapper (7.9.26016): starting
12:18:13 (44584): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A09_A08_0.pdb
QB_A09_A08_0.xml
QB_A09_A08.inpcrd
QB_A09_A08_input.yaml
QB_A09_A08.pdb
QB_A09_A08.prmtop
QB_A09_A08_sys.xml
run.bat
run.sh
12:18:14 (44584): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:18:14 (44584): 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\40\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\40\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) : {3835458} normal block at 0x0000015C7AF8DB70, 8 bytes long.
Data: < |\ > 00 00 BA 7C 5C 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x0000015C7CB9EB50, 1080 bytes long.
Data: <4` > 34 60 00 00 CD CD CD CD E4 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000015C7AF81F80, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:29:24 (3188): wrapper (7.9.26016): starting
13:29:24 (3188): 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\40\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1802} normal block at 0x0000027E84747710, 8 bytes long.
Data: < ~ > 00 00 1A 86 7E 02 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x0000027E84748AF0, 1080 bytes long.
Data: <0B > 30 42 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
14:52:33 (47740): wrapper (7.9.26016): starting
14:52:33 (47740): 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\40\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
15:35:54 (47740): C:/Windows/system32/cmd.exe exited; CPU time 2483.390625
15:35:54 (47740): 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: 56703075 bytes.
Dumping objects ->
{1891} normal block at 0x00000286018F5530, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1880} normal block at 0x00000286018F5450, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1869} normal block at 0x00000286018F5A00, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1858} normal block at 0x00000286018F57D0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1847} normal block at 0x00000286018F58B0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1816} normal block at 0x00000286018DFEF0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1805} normal block at 0x00000286018DCA30, 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) : {1802} normal block at 0x00000286018F66A0, 8 bytes long.
Data: < > 00 00 8B 01 86 02 00 00
{1029} normal block at 0x00000286018DFE40, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{307} normal block at 0x00000286018F6F60, 8 bytes long.
Data: <@t > 40 74 8F 01 86 02 00 00
{298} normal block at 0x00000286018E2580, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x00000286018F6420, 16 bytes long.
Data: <Hs > 48 73 8F 01 86 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000286018F6EC0, 16 bytes long.
Data: < s > 20 73 8F 01 86 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000286018F07F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x00000286018F6DD0, 16 bytes long.
Data: < r > F8 72 8F 01 86 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000286018F6380, 16 bytes long.
Data: < r > D0 72 8F 01 86 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000286018F69C0, 16 bytes long.
Data: < r > A8 72 8F 01 86 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000286018F6740, 16 bytes long.
Data: < r > 80 72 8F 01 86 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000286018F5A70, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x00000286018F6D80, 16 bytes long.
Data: <x > 78 02 8E 01 86 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000286018F05B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x00000286018F6240, 16 bytes long.
Data: <P > 50 02 8E 01 86 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000286018F64C0, 16 bytes long.
Data: <( > 28 02 8E 01 86 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000286018F6C90, 16 bytes long.
Data: < > 00 02 8E 01 86 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000286018F6C40, 16 bytes long.
Data: < > D8 01 8E 01 86 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000286018F6A60, 16 bytes long.
Data: < > B0 01 8E 01 86 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000286018F6BF0, 16 bytes long.
Data: < > 88 01 8E 01 86 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000286018F0970, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x00000286018F6CE0, 16 bytes long.
Data: <` > 60 01 8E 01 86 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000286018E0160, 320 bytes long.
Data: < l p > E0 6C 8F 01 86 02 00 00 70 09 8F 01 86 02 00 00
{277} normal block at 0x00000286018F66F0, 16 bytes long.
Data: <`r > 60 72 8F 01 86 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000286018F6B50, 16 bytes long.
Data: <8r > 38 72 8F 01 86 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000286018F0730, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x00000286018F6830, 16 bytes long.
Data: < r > 10 72 8F 01 86 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000286018F0A30, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x00000286018F6100, 16 bytes long.
Data: <Xq > 58 71 8F 01 86 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000286018F6650, 16 bytes long.
Data: <0q > 30 71 8F 01 86 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000286018F6AB0, 16 bytes long.
Data: < q > 08 71 8F 01 86 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000286018F6BA0, 16 bytes long.
Data: < p > E0 70 8F 01 86 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000286018F60B0, 16 bytes long.
Data: < p > B8 70 8F 01 86 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000286018F68D0, 16 bytes long.
Data: < p > 90 70 8F 01 86 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000286018F61F0, 16 bytes long.
Data: < V > F0 56 8F 01 86 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000286018F56F0, 40 bytes long.
Data: < a > F0 61 8F 01 86 02 00 00 F0 FE 8D 01 86 02 00 00
{263} normal block at 0x00000286018F6D30, 16 bytes long.
Data: <pp > 70 70 8F 01 86 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000286018F63D0, 16 bytes long.
Data: <Hp > 48 70 8F 01 86 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000286018F0910, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x00000286018F6E70, 16 bytes long.
Data: < p > 20 70 8F 01 86 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000286018F7020, 992 bytes long.
Data: <pn > 70 6E 8F 01 86 02 00 00 10 09 8F 01 86 02 00 00
{95} normal block at 0x00000286018F0670, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x00000286018EE790, 16 bytes long.
Data: < Y > 20 59 8F 01 86 02 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x00000286018F5920, 40 bytes long.
Data: < p > 90 E7 8E 01 86 02 00 00 70 06 8F 01 86 02 00 00
{72} normal block at 0x00000286018EE6A0, 16 bytes long.
Data: < 9V > 80 EA 39 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000286018EDDE0, 16 bytes long.
Data: <@ 9V > 40 E9 39 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000286018EDBB0, 16 bytes long.
Data: < W6V > F8 57 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000286018EE060, 16 bytes long.
Data: < W6V > D8 57 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000286018EDB60, 16 bytes long.
Data: <P 6V > 50 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000286018EE100, 16 bytes long.
Data: <0 6V > 30 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000286018ED8E0, 16 bytes long.
Data: < 6V > E0 02 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000286018EDD40, 16 bytes long.
Data: < 6V > 10 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000286018EE740, 16 bytes long.
Data: <p 6V > 70 04 36 56 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000286018EDB10, 16 bytes long.
Data: < 4V > 18 C0 34 56 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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