Task 38609285
| Name | p38_A27_A25_r0_5-QUICO_ATM_OpenFF_p38-0-6-RND1273_1 |
| Workunit | 31561621 |
| Created | 14 Apr 2026, 22:31:56 UTC |
| Sent | 14 Apr 2026, 22:32:13 UTC |
| Report deadline | 19 Apr 2026, 22:32:13 UTC |
| Received | 18 Apr 2026, 20:30:02 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 647893 |
| Run time | 4 hours 7 min 11 sec |
| CPU time | 4 hours 1 min 27 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 15,119.78 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 647.09 MB |
| Peak swap size | 11.36 GB |
| Peak disk usage | 3.05 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
18:40:00 (14216): wrapper (7.9.26016): starting
18:40:00 (14216): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A25_0.pdb
QB_A27_A25_0.xml
QB_A27_A25.inpcrd
QB_A27_A25_input.yaml
QB_A27_A25.pdb
QB_A27_A25.prmtop
QB_A27_A25_sys.xml
run.bat
run.sh
18:40:01 (14216): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:40:01 (14216): 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\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.
17:25:01 (37316): wrapper (7.9.26016): starting
17:25:01 (37316): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
21:05:31 (23732): wrapper (7.9.26016): starting
21:05:31 (23732): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1503} normal block at 0x00000224C28D5D00, 8 bytes long.
Data: < $ > 00 00 CB C2 24 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000224C28D67D0, 1080 bytes long.
Data: < 1 > 84 31 00 00 CD CD CD CD B4 00 00 00 00 00 00 00
Object dump complete.
13:58:48 (19192): wrapper (7.9.26016): starting
13:58:48 (19192): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1503} normal block at 0x0000025C610E5AA0, 8 bytes long.
Data: < a\ > 00 00 07 61 5C 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000025C610E6700, 1080 bytes long.
Data: <D{ > 44 7B 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
15:42:04 (11560): wrapper (7.9.26016): starting
15:42:04 (11560): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1503} normal block at 0x000001393A305230, 8 bytes long.
Data: < :9 > 00 00 83 3A 39 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001393A306390, 1080 bytes long.
Data: < v > 1C 76 00 00 CD CD CD CD B0 00 00 00 00 00 00 00
Object dump complete.
18:50:32 (40192): wrapper (7.9.26016): starting
18:50:32 (40192): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
14:44:27 (6544): wrapper (7.9.26016): starting
14:44:27 (6544): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1503} normal block at 0x000002A7F07E5F80, 8 bytes long.
Data: < > 00 00 C9 F0 A7 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000002A7F07E6640, 1080 bytes long.
Data: < b > E0 62 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
15:05:23 (5716): wrapper (7.9.26016): starting
15:05:23 (5716): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
16:29:33 (5716): C:/Windows/system32/cmd.exe exited; CPU time 4909.515625
16:29:33 (5716): 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: 91427164 bytes.
Dumping objects ->
{1591} normal block at 0x000001F79550F510, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1580} normal block at 0x000001F79550F5F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1569} normal block at 0x000001F79550F3C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1558} normal block at 0x000001F79550F350, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1547} normal block at 0x000001F79550F970, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1516} normal block at 0x000001F7954FF210, 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) : {1503} normal block at 0x000001F7955161B0, 8 bytes long.
Data: < > 00 00 9E 95 F7 01 00 00
{305} normal block at 0x000001F795515940, 8 bytes long.
Data: <@fQ > 40 66 51 95 F7 01 00 00
{296} normal block at 0x000001F795501F40, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x000001F795515BC0, 16 bytes long.
Data: <HeQ > 48 65 51 95 F7 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F795515F80, 16 bytes long.
Data: < eQ > 20 65 51 95 F7 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F795510D30, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x000001F795515580, 16 bytes long.
Data: < dQ > F8 64 51 95 F7 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F795515B70, 16 bytes long.
Data: < dQ > D0 64 51 95 F7 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F795515F30, 16 bytes long.
Data: < dQ > A8 64 51 95 F7 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F7955158F0, 16 bytes long.
Data: < dQ > 80 64 51 95 F7 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F79550F430, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x000001F7955155D0, 16 bytes long.
Data: < O > 18 B4 4F 95 F7 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F795510C10, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x000001F795515530, 16 bytes long.
Data: < O > F0 B3 4F 95 F7 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F795515B20, 16 bytes long.
Data: < O > C8 B3 4F 95 F7 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F795516160, 16 bytes long.
Data: < O > A0 B3 4F 95 F7 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F795515AD0, 16 bytes long.
Data: <x O > 78 B3 4F 95 F7 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F795515EE0, 16 bytes long.
Data: <P O > 50 B3 4F 95 F7 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F795515A80, 16 bytes long.
Data: <( O > 28 B3 4F 95 F7 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F795510AF0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x000001F795515990, 16 bytes long.
Data: < O > 00 B3 4F 95 F7 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F7954FB300, 320 bytes long.
Data: < YQ Q > 90 59 51 95 F7 01 00 00 F0 0A 51 95 F7 01 00 00
{275} normal block at 0x000001F7955158A0, 16 bytes long.
Data: <`dQ > 60 64 51 95 F7 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F795515800, 16 bytes long.
Data: <8dQ > 38 64 51 95 F7 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F795510BB0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x000001F7955157B0, 16 bytes long.
Data: < dQ > 10 64 51 95 F7 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F7955111B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x000001F795515E40, 16 bytes long.
Data: <XcQ > 58 63 51 95 F7 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F795515300, 16 bytes long.
Data: <0cQ > 30 63 51 95 F7 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F795515490, 16 bytes long.
Data: < cQ > 08 63 51 95 F7 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F795515C60, 16 bytes long.
Data: < bQ > E0 62 51 95 F7 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F795515620, 16 bytes long.
Data: < bQ > B8 62 51 95 F7 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F795515440, 16 bytes long.
Data: < bQ > 90 62 51 95 F7 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F795515E90, 16 bytes long.
Data: < P > 00 F9 50 95 F7 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F79550F900, 40 bytes long.
Data: < ^Q O > 90 5E 51 95 F7 01 00 00 10 F2 4F 95 F7 01 00 00
{261} normal block at 0x000001F795515850, 16 bytes long.
Data: <pbQ > 70 62 51 95 F7 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F795516110, 16 bytes long.
Data: <HbQ > 48 62 51 95 F7 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F795510F70, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x000001F7955156C0, 16 bytes long.
Data: < bQ > 20 62 51 95 F7 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001F795516220, 992 bytes long.
Data: < VQ p Q > C0 56 51 95 F7 01 00 00 70 0F 51 95 F7 01 00 00
{93} normal block at 0x000001F795511870, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x000001F79550DC50, 16 bytes long.
Data: < P > 90 F8 50 95 F7 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001F79550F890, 40 bytes long.
Data: <P P p Q > 50 DC 50 95 F7 01 00 00 70 18 51 95 F7 01 00 00
{70} normal block at 0x000001F79550CF80, 16 bytes long.
Data: < N > 80 EA 9C 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F79550D160, 16 bytes long.
Data: <@ N > 40 E9 9C 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F79550DC00, 16 bytes long.
Data: < W N > F8 57 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F79550D9D0, 16 bytes long.
Data: < W N > D8 57 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F79550DDE0, 16 bytes long.
Data: <P N > 50 04 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F79550D110, 16 bytes long.
Data: <0 N > 30 04 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F79550D890, 16 bytes long.
Data: < N > E0 02 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F79550D2F0, 16 bytes long.
Data: < N > 10 04 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F79550DCA0, 16 bytes long.
Data: <p N > 70 04 99 4E F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F79550DD40, 16 bytes long.
Data: < N > 18 C0 97 4E F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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