Task 38608440
| Name | p38_A25_A08_r0_3-QUICO_ATM_OpenFF_p38-0-6-RND6225_2 |
| Workunit | 31561571 |
| Created | 14 Apr 2026, 16:12:33 UTC |
| Sent | 14 Apr 2026, 16:13:16 UTC |
| Report deadline | 19 Apr 2026, 16:13:16 UTC |
| Received | 15 Apr 2026, 0:33:37 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649215 |
| Run time | 2 hours 54 min 41 sec |
| CPU time | 2 hours 51 min 4 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 111,639.42 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 | 7.19 GB |
| Peak disk usage | 3.02 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:42:04 (23416): wrapper (7.9.26016): starting
18:42:04 (23416): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A08_0.pdb
QB_A25_A08_0.xml
QB_A25_A08.inpcrd
QB_A25_A08_input.yaml
QB_A25_A08.pdb
QB_A25_A08.prmtop
QB_A25_A08_sys.xml
run.bat
run.sh
18:42:05 (23416): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:42:05 (23416): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Der Befehl "DOSKEY" ist entweder falsch geschrieben oder
konnte nicht gefunden werden.
WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\0\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\0\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) : {3835534} normal block at 0x000002168C50C4B0, 8 bytes long.
Data: < > 00 00 A1 8C 16 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833984} normal block at 0x000002168C5EA040, 1080 bytes long.
Data: <hC > 68 43 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {324} normal block at 0x000002168C5024A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:46:35 (6932): wrapper (7.9.26016): starting
18:46:35 (6932): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Der Befehl "DOSKEY" ist entweder falsch geschrieben oder
konnte nicht gefunden werden.
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1867} normal block at 0x000001590A0B8B00, 8 bytes long.
Data: < g Y > 00 00 67 0A 59 01 00 00
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x000001590A0B9120, 1080 bytes long.
Data: < ^ > FC 5E 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
Object dump complete.
20:51:33 (7420): wrapper (7.9.26016): starting
20:51:33 (7420): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Der Befehl "DOSKEY" ist entweder falsch geschrieben oder
konnte nicht gefunden werden.
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1867} normal block at 0x000002309D257000, 8 bytes long.
Data: < k 0 > 00 00 6B 9D 30 02 00 00
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x000002309D256900, 1080 bytes long.
Data: < k > F0 6B 00 00 CD CD CD CD A4 01 00 00 00 00 00 00
Object dump complete.
23:33:17 (34544): wrapper (7.9.26016): starting
23:33:17 (34544): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Der Befehl "DOSKEY" ist entweder falsch geschrieben oder
konnte nicht gefunden werden.
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1867} normal block at 0x000001A4630E7550, 8 bytes long.
Data: < ^c > 00 00 5E 63 A4 01 00 00
..\lib\diagnostics_win.cpp(417) : {317} normal block at 0x000001A4630E6810, 1080 bytes long.
Data: < > D4 10 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
23:38:22 (6368): wrapper (7.9.26016): starting
23:38:22 (6368): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Der Befehl "DOSKEY" ist entweder falsch geschrieben oder
konnte nicht gefunden werden.
Ein Unterverzeichnis oder eine Datei mit dem Namen "C:\ProgramData\BOINC\slots\0\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
02:33:02 (6368): C:/Windows/system32/cmd.exe exited; CPU time 10264.250000
02:33:02 (6368): 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: 193096548 bytes.
Dumping objects ->
{1955} normal block at 0x0000020065F91CB0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1944} normal block at 0x0000020065F91770, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1933} normal block at 0x0000020065F91700, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1922} normal block at 0x0000020065F91690, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1911} normal block at 0x0000020065F917E0, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1880} normal block at 0x0000020065F80CD0, 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) : {1867} normal block at 0x0000020065F96F60, 8 bytes long.
Data: < .f > 00 00 2E 66 00 02 00 00
{318} normal block at 0x0000020065F97910, 8 bytes long.
Data: < i e > 00 69 F9 65 00 02 00 00
{309} normal block at 0x0000020065F82AE0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{308} normal block at 0x0000020065F97960, 16 bytes long.
Data: <H e > 48 82 F9 65 00 02 00 00 00 00 00 00 00 00 00 00
{307} normal block at 0x0000020065F978C0, 16 bytes long.
Data: < e > 20 82 F9 65 00 02 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x0000020065F91040, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{305} normal block at 0x0000020065F97140, 16 bytes long.
Data: < e > F8 81 F9 65 00 02 00 00 00 00 00 00 00 00 00 00
{304} normal block at 0x0000020065F976E0, 16 bytes long.
Data: < e > D0 81 F9 65 00 02 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x0000020065F97D20, 16 bytes long.
Data: < e > A8 81 F9 65 00 02 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x0000020065F970A0, 16 bytes long.
Data: < e > 80 81 F9 65 00 02 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000020065F91AF0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{300} normal block at 0x0000020065F97690, 16 bytes long.
Data: < e > C8 00 F8 65 00 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000020065F907A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{298} normal block at 0x0000020065F97050, 16 bytes long.
Data: < e > A0 00 F8 65 00 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000020065F97640, 16 bytes long.
Data: <x e > 78 00 F8 65 00 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000020065F97000, 16 bytes long.
Data: <P e > 50 00 F8 65 00 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000020065F97DC0, 16 bytes long.
Data: <( e > 28 00 F8 65 00 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000020065F975F0, 16 bytes long.
Data: < e > 00 00 F8 65 00 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000020065F97460, 16 bytes long.
Data: < e > D8 FF F7 65 00 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000020065F91340, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{290} normal block at 0x0000020065F972D0, 16 bytes long.
Data: < e > B0 FF F7 65 00 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000020065F7FFB0, 320 bytes long.
Data: < r e @ e > D0 72 F9 65 00 02 00 00 40 13 F9 65 00 02 00 00
{288} normal block at 0x0000020065F971E0, 16 bytes long.
Data: <` e > 60 81 F9 65 00 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000020065F97870, 16 bytes long.
Data: <8 e > 38 81 F9 65 00 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000020065F90D40, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{285} normal block at 0x0000020065F97B40, 16 bytes long.
Data: < e > 10 81 F9 65 00 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000020065F91520, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{283} normal block at 0x0000020065F97C30, 16 bytes long.
Data: <X e > 58 80 F9 65 00 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000020065F97BE0, 16 bytes long.
Data: <0 e > 30 80 F9 65 00 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000020065F975A0, 16 bytes long.
Data: < e > 08 80 F9 65 00 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000020065F97AF0, 16 bytes long.
Data: < e > E0 7F F9 65 00 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000020065F977D0, 16 bytes long.
Data: < e > B8 7F F9 65 00 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000020065F97500, 16 bytes long.
Data: < e > 90 7F F9 65 00 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000020065F97550, 16 bytes long.
Data: <@ e > 40 1C F9 65 00 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000020065F91C40, 40 bytes long.
Data: <Pu e e > 50 75 F9 65 00 02 00 00 D0 0C F8 65 00 02 00 00
{274} normal block at 0x0000020065F973C0, 16 bytes long.
Data: <p e > 70 7F F9 65 00 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000020065F97820, 16 bytes long.
Data: <H e > 48 7F F9 65 00 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000020065F90F80, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{271} normal block at 0x0000020065F97CD0, 16 bytes long.
Data: < e > 20 7F F9 65 00 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000020065F97F20, 992 bytes long.
Data: < | e e > D0 7C F9 65 00 02 00 00 80 0F F9 65 00 02 00 00
{106} normal block at 0x0000020065F90740, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{105} normal block at 0x0000020065F8C2D0, 16 bytes long.
Data: < e > 80 1A F9 65 00 02 00 00 00 00 00 00 00 00 00 00
{104} normal block at 0x0000020065F91A80, 40 bytes long.
Data: < e @ e > D0 C2 F8 65 00 02 00 00 40 07 F9 65 00 02 00 00
{83} normal block at 0x0000020065F8C1E0, 16 bytes long.
Data: < > 80 EA EE CF F7 7F 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x0000020065F8C5A0, 16 bytes long.
Data: <@ > 40 E9 EE CF F7 7F 00 00 00 00 00 00 00 00 00 00
{81} normal block at 0x0000020065F8C5F0, 16 bytes long.
Data: < W > F8 57 EB CF F7 7F 00 00 00 00 00 00 00 00 00 00
{80} normal block at 0x0000020065F8BF60, 16 bytes long.
Data: < W > D8 57 EB CF F7 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x0000020065F8BE20, 16 bytes long.
Data: <P > 50 04 EB CF F7 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x0000020065F8C0F0, 16 bytes long.
Data: <0 > 30 04 EB CF F7 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x0000020065F8BBF0, 16 bytes long.
Data: < > E0 02 EB CF F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000020065F8BAB0, 16 bytes long.
Data: < > 10 04 EB CF F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000020065F8C050, 16 bytes long.
Data: <p > 70 04 EB CF F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000020065F8B9C0, 16 bytes long.
Data: < > 18 C0 E9 CF F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
©2026 Universitat Pompeu Fabra