Task 38597847
| Name | p38_A05_A34_r0_1-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND5169_1 |
| Workunit | 31553137 |
| Created | 8 Apr 2026, 8:14:55 UTC |
| Sent | 8 Apr 2026, 9:02:59 UTC |
| Report deadline | 13 Apr 2026, 9:02:59 UTC |
| Received | 8 Apr 2026, 19:59:01 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 621752 |
| Run time | 5 hours 39 min 11 sec |
| CPU time | 5 hours 25 min 50 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 35,492.78 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 696.68 MB |
| Peak swap size | 6.95 GB |
| Peak disk usage | 4.14 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
11:25:53 (153116): wrapper (7.9.26016): starting
11:25:53 (153116): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A34_0.pdb
QB_A05_A34_0.xml
QB_A05_A34.inpcrd
QB_A05_A34_input.yaml
QB_A05_A34.pdb
QB_A05_A34.prmtop
QB_A05_A34_sys.xml
run.bat
run.sh
11:26:01 (153116): Library/usr/bin/tar.exe exited; CPU time 0.000000
11:26:01 (153116): 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\BOINC\slots\2\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\BOINC\slots\2\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) : {3835558} normal block at 0x0000029F0F0EFBF0, 8 bytes long.
Data: < n > 00 00 6E 0F 9F 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833972} normal block at 0x0000029F0F1CEB80, 1080 bytes long.
Data: < R > F0 52 02 00 CD CD CD CD E8 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {318} normal block at 0x0000029F0F0E3AD0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:42:58 (150356): wrapper (7.9.26016): starting
15:42:58 (150356): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\BOINC\slots\2\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1897} normal block at 0x0000022AD1836C50, 8 bytes long.
Data: < * > 00 00 7F D1 2A 02 00 00
..\lib\diagnostics_win.cpp(417) : {311} normal block at 0x0000022AD1837C70, 1080 bytes long.
Data: < D > DC 44 02 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
17:54:29 (145556): wrapper (7.9.26016): starting
17:54:29 (145556): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\BOINC\slots\2\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1897} normal block at 0x000001B565167290, 8 bytes long.
Data: < ^e > 00 00 5E 65 B5 01 00 00
..\lib\diagnostics_win.cpp(417) : {311} normal block at 0x000001B565167AE0, 1080 bytes long.
Data: < > > F8 3E 02 00 CD CD CD CD 8C 01 00 00 00 00 00 00
Object dump complete.
20:07:09 (148372): wrapper (7.9.26016): starting
20:07:09 (148372): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\BOINC\slots\2\tmp" existiert bereits.
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
21:55:54 (148372): C:/Windows/system32/cmd.exe exited; CPU time 6177.734375
21:55:54 (148372): called boinc_finish(0)
0 bytes in 0 Free Blocks.
552 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: 131343578 bytes.
Dumping objects ->
{1986} normal block at 0x000001FBFAAAF7B0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1975} normal block at 0x000001FBFAAC4F10, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1964} normal block at 0x000001FBFAAC4E30, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1953} normal block at 0x000001FBFAAC4B90, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1942} normal block at 0x000001FBFAAC4B20, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1911} normal block at 0x000001FBFAAB07D0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1900} normal block at 0x000001FBFAAABE70, 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) : {1897} normal block at 0x000001FBFAAC72C0, 8 bytes long.
Data: < > 00 00 A7 FA FB 01 00 00
{1083} normal block at 0x000001FBFAAADBD0, 140 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{312} normal block at 0x000001FBFAAC6FF0, 8 bytes long.
Data: <pz > 70 7A AC FA FB 01 00 00
{303} normal block at 0x000001FBFAAB21F0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{302} normal block at 0x000001FBFAAC69B0, 16 bytes long.
Data: <xy > 78 79 AC FA FB 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x000001FBFAAC6F50, 16 bytes long.
Data: <Py > 50 79 AC FA FB 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x000001FBFAAC0E30, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{299} normal block at 0x000001FBFAAC6960, 16 bytes long.
Data: <(y > 28 79 AC FA FB 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001FBFAAC6910, 16 bytes long.
Data: < y > 00 79 AC FA FB 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001FBFAAC75E0, 16 bytes long.
Data: < x > D8 78 AC FA FB 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001FBFAAC6EB0, 16 bytes long.
Data: < x > B0 78 AC FA FB 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001FBFAAC5060, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{294} normal block at 0x000001FBFAAC74F0, 16 bytes long.
Data: < > C8 FB AA FA FB 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001FBFAAC06B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{292} normal block at 0x000001FBFAAC74A0, 16 bytes long.
Data: < > A0 FB AA FA FB 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001FBFAAC7180, 16 bytes long.
Data: <x > 78 FB AA FA FB 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001FBFAAC7130, 16 bytes long.
Data: <P > 50 FB AA FA FB 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001FBFAAC6D70, 16 bytes long.
Data: <( > 28 FB AA FA FB 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001FBFAAC7400, 16 bytes long.
Data: < > 00 FB AA FA FB 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001FBFAAC6E60, 16 bytes long.
Data: < > D8 FA AA FA FB 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001FBFAAC0410, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{284} normal block at 0x000001FBFAAC6D20, 16 bytes long.
Data: < > B0 FA AA FA FB 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001FBFAAAFAB0, 320 bytes long.
Data: < m > 20 6D AC FA FB 01 00 00 10 04 AC FA FB 01 00 00
{282} normal block at 0x000001FBFAAC73B0, 16 bytes long.
Data: < x > 90 78 AC FA FB 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001FBFAAC7450, 16 bytes long.
Data: <hx > 68 78 AC FA FB 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001FBFAAC03B0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{279} normal block at 0x000001FBFAAC6E10, 16 bytes long.
Data: <@x > 40 78 AC FA FB 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001FBFAAC05F0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{277} normal block at 0x000001FBFAAC7540, 16 bytes long.
Data: < w > 88 77 AC FA FB 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001FBFAAC6FA0, 16 bytes long.
Data: <`w > 60 77 AC FA FB 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001FBFAAC6CD0, 16 bytes long.
Data: <8w > 38 77 AC FA FB 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001FBFAAC6B40, 16 bytes long.
Data: < w > 10 77 AC FA FB 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001FBFAAC7360, 16 bytes long.
Data: < v > E8 76 AC FA FB 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001FBFAAC6DC0, 16 bytes long.
Data: < v > C0 76 AC FA FB 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001FBFAAC7090, 16 bytes long.
Data: < L > E0 4C AC FA FB 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001FBFAAC4CE0, 40 bytes long.
Data: < p > 90 70 AC FA FB 01 00 00 D0 07 AB FA FB 01 00 00
{268} normal block at 0x000001FBFAAC6820, 16 bytes long.
Data: < v > A0 76 AC FA FB 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001FBFAAC71D0, 16 bytes long.
Data: <xv > 78 76 AC FA FB 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001FBFAAC09B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{265} normal block at 0x000001FBFAAC7310, 16 bytes long.
Data: <Pv > 50 76 AC FA FB 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001FBFAAC7650, 992 bytes long.
Data: < s > 10 73 AC FA FB 01 00 00 B0 09 AC FA FB 01 00 00
{100} normal block at 0x000001FBFAAC0D70, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{99} normal block at 0x000001FBFAABE630, 16 bytes long.
Data: < N > A0 4E AC FA FB 01 00 00 00 00 00 00 00 00 00 00
{98} normal block at 0x000001FBFAAC4EA0, 40 bytes long.
Data: <0 p > 30 E6 AB FA FB 01 00 00 70 0D AC FA FB 01 00 00
{77} normal block at 0x000001FBFAABE270, 16 bytes long.
Data: < > 80 EA C6 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x000001FBFAABE220, 16 bytes long.
Data: <@ > 40 E9 C6 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x000001FBFAABE1D0, 16 bytes long.
Data: < W > F8 57 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x000001FBFAABE310, 16 bytes long.
Data: < W > D8 57 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001FBFAABE180, 16 bytes long.
Data: <P > 50 04 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001FBFAABE090, 16 bytes long.
Data: <0 > 30 04 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001FBFAABE590, 16 bytes long.
Data: < > E0 02 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001FBFAABE130, 16 bytes long.
Data: < > 10 04 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001FBFAABE5E0, 16 bytes long.
Data: <p > 70 04 C3 09 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001FBFAABE450, 16 bytes long.
Data: < > 18 C0 C1 09 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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