Task 38627545
| Name | MCL1_RE_A25_A34_r0_4-QUICO_ATM_OpenFF23_NAGL_MCL1_RE-1-6-RND6698_0 |
| Workunit | 31577489 |
| Created | 24 Apr 2026, 12:15:53 UTC |
| Sent | 24 Apr 2026, 12:24:31 UTC |
| Report deadline | 29 Apr 2026, 12:24:31 UTC |
| Received | 25 Apr 2026, 1:24:02 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 627736 |
| Run time | 7 hours 57 min 32 sec |
| CPU time | 7 hours 57 min 32 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 2,261.58 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 457.76 MB |
| Peak swap size | 9.41 GB |
| Peak disk usage | 2.92 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
08:03:29 (37856): wrapper (7.9.26016): starting
08:03:29 (37856): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A34_0.pdb
QB_A25_A34_0.xml
QB_A25_A34.inpcrd
QB_A25_A34_input.yaml
QB_A25_A34.pdb
QB_A25_A34.prmtop
QB_A25_A34_sys.xml
run.bat
run.sh
08:03:31 (37856): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:03:31 (37856): 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\24\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\24\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) : {3835092} normal block at 0x00000257238911A0, 8 bytes long.
Data: < #W > 00 00 81 23 57 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833952} normal block at 0x00000257238810A0, 1080 bytes long.
Data: << > 3C 86 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000025723884430, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
11:58:46 (15288): wrapper (7.9.26016): starting
11:58:46 (15288): 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\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1441} normal block at 0x0000016F0B0D62E0, 8 bytes long.
Data: < o > 00 00 04 0B 6F 01 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x0000016F0B0D67C0, 1080 bytes long.
Data: < ; > A0 3B 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
12:03:52 (6056): wrapper (7.9.26016): starting
12:03:52 (6056): 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\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1441} normal block at 0x00000231107F5EE0, 8 bytes long.
Data: < { 1 > 00 00 7B 10 31 02 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x00000231107F6820, 1080 bytes long.
Data: < > 88 17 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
15:27:45 (20612): wrapper (7.9.26016): starting
15:27:45 (20612): 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\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1441} normal block at 0x000001E6DF025BB0, 8 bytes long.
Data: < K > 00 00 4B DF E6 01 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x000001E6DF026810, 1080 bytes long.
Data: <LE > 4C 45 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
15:39:22 (35512): wrapper (7.9.26016): starting
15:39:22 (35512): 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\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1441} normal block at 0x0000010C148C5ED0, 8 bytes long.
Data: < > 00 00 F7 14 0C 01 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x0000010C148C6680, 1080 bytes long.
Data: < > 04 07 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
16:05:17 (9400): wrapper (7.9.26016): starting
16:05:17 (9400): 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\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1441} normal block at 0x0000021348805840, 8 bytes long.
Data: < H > 00 00 D3 48 13 02 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x0000021348806810, 1080 bytes long.
Data: < > F8 8A 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
16:10:22 (35944): wrapper (7.9.26016): starting
16:10:22 (35944): 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\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1441} normal block at 0x0000021F894053E0, 8 bytes long.
Data: < > 00 00 A7 89 1F 02 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x0000021F894067C0, 1080 bytes long.
Data: < 9 > DC 39 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
16:18:02 (32144): wrapper (7.9.26016): starting
16:18:02 (32144): 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\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1441} normal block at 0x00000274D2EB78C0, 8 bytes long.
Data: < t > 00 00 E5 D2 74 02 00 00
..\lib\diagnostics_win.cpp(417) : {301} normal block at 0x00000274D2EB8480, 1080 bytes long.
Data: <Td > 54 64 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
16:23:03 (34652): wrapper (7.9.26016): starting
16:23:03 (34652): 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\24\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
20:23:10 (34652): C:/Windows/system32/cmd.exe exited; CPU time 14566.125000
20:23:10 (34652): 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: 282594263 bytes.
Dumping objects ->
{1529} normal block at 0x00000277B5D15CA0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1518} normal block at 0x00000277B5D15DF0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1507} normal block at 0x00000277B5D162C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1496} normal block at 0x00000277B5D16020, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1485} normal block at 0x00000277B5D15D80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1454} normal block at 0x00000277B5D01BA0, 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) : {1441} normal block at 0x00000277B5D16960, 8 bytes long.
Data: < w > 00 00 CE B5 77 02 00 00
{302} normal block at 0x00000277B5D17360, 8 bytes long.
Data: < x w > 90 78 D1 B5 77 02 00 00
{293} normal block at 0x00000277B5D00910, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{292} normal block at 0x00000277B5D16820, 16 bytes long.
Data: < w w > 98 77 D1 B5 77 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000277B5D16AA0, 16 bytes long.
Data: <pw w > 70 77 D1 B5 77 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000277B5D11ED0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{289} normal block at 0x00000277B5D167D0, 16 bytes long.
Data: <Hw w > 48 77 D1 B5 77 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000277B5D16A50, 16 bytes long.
Data: < w w > 20 77 D1 B5 77 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000277B5D17310, 16 bytes long.
Data: < v w > F8 76 D1 B5 77 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x00000277B5D16F00, 16 bytes long.
Data: < v w > D0 76 D1 B5 77 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000277B5D16090, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{284} normal block at 0x00000277B5D17130, 16 bytes long.
Data: < w > A8 17 D0 B5 77 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000277B5D11C90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{282} normal block at 0x00000277B5D17270, 16 bytes long.
Data: < w > 80 17 D0 B5 77 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000277B5D16A00, 16 bytes long.
Data: <X w > 58 17 D0 B5 77 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000277B5D166E0, 16 bytes long.
Data: <0 w > 30 17 D0 B5 77 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000277B5D16690, 16 bytes long.
Data: < w > 08 17 D0 B5 77 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000277B5D16E60, 16 bytes long.
Data: < w > E0 16 D0 B5 77 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000277B5D16FF0, 16 bytes long.
Data: < w > B8 16 D0 B5 77 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000277B5D12950, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{274} normal block at 0x00000277B5D16E10, 16 bytes long.
Data: < w > 90 16 D0 B5 77 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000277B5D01690, 320 bytes long.
Data: < n w P) w > 10 6E D1 B5 77 02 00 00 50 29 D1 B5 77 02 00 00
{272} normal block at 0x00000277B5D16730, 16 bytes long.
Data: < v w > B0 76 D1 B5 77 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000277B5D16500, 16 bytes long.
Data: < v w > 88 76 D1 B5 77 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000277B5D11CF0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{269} normal block at 0x00000277B5D16DC0, 16 bytes long.
Data: <`v w > 60 76 D1 B5 77 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000277B5D12050, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{267} normal block at 0x00000277B5D16B40, 16 bytes long.
Data: < u w > A8 75 D1 B5 77 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000277B5D169B0, 16 bytes long.
Data: < u w > 80 75 D1 B5 77 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000277B5D16CD0, 16 bytes long.
Data: <Xu w > 58 75 D1 B5 77 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000277B5D165F0, 16 bytes long.
Data: <0u w > 30 75 D1 B5 77 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000277B5D16EB0, 16 bytes long.
Data: < u w > 08 75 D1 B5 77 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000277B5D165A0, 16 bytes long.
Data: < t w > E0 74 D1 B5 77 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000277B5D16D70, 16 bytes long.
Data: < ^ w > D0 5E D1 B5 77 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000277B5D15ED0, 40 bytes long.
Data: <pm w w > 70 6D D1 B5 77 02 00 00 A0 1B D0 B5 77 02 00 00
{258} normal block at 0x00000277B5D16780, 16 bytes long.
Data: < t w > C0 74 D1 B5 77 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000277B5D164B0, 16 bytes long.
Data: < t w > 98 74 D1 B5 77 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000277B5D11F90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{255} normal block at 0x00000277B5D16C30, 16 bytes long.
Data: <pt w > 70 74 D1 B5 77 02 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000277B5D17470, 992 bytes long.
Data: <0l w w > 30 6C D1 B5 77 02 00 00 90 1F D1 B5 77 02 00 00
{90} normal block at 0x00000277B5D12170, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{89} normal block at 0x00000277B5D0E900, 16 bytes long.
Data: < w > A0 BF CF B5 77 02 00 00 00 00 00 00 00 00 00 00
{88} normal block at 0x00000277B5CFBFA0, 40 bytes long.
Data: < w p! w > 00 E9 D0 B5 77 02 00 00 70 21 D1 B5 77 02 00 00
{67} normal block at 0x00000277B5D0EEF0, 16 bytes long.
Data: < v > 80 EA A2 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000277B5D0E5E0, 16 bytes long.
Data: <@ v > 40 E9 A2 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000277B5D0E630, 16 bytes long.
Data: < W v > F8 57 9F 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000277B5D0EF40, 16 bytes long.
Data: < W v > D8 57 9F 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000277B5D0E810, 16 bytes long.
Data: <P v > 50 04 9F 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000277B5D0EFE0, 16 bytes long.
Data: <0 v > 30 04 9F 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000277B5D0EEA0, 16 bytes long.
Data: < v > E0 02 9F 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000277B5D0EF90, 16 bytes long.
Data: < v > 10 04 9F 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000277B5D0E680, 16 bytes long.
Data: <p v > 70 04 9F 76 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000277B5D0F490, 16 bytes long.
Data: < v > 18 C0 9D 76 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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