Task 38639842
| Name | cdk8_A20_A26_r0_4-QUICO_ATM_GAFF2_NAGL_cdk8-5-6-RND6471_1 |
| Workunit | 31586570 |
| Created | 1 May 2026, 2:20:11 UTC |
| Sent | 1 May 2026, 2:20:21 UTC |
| Report deadline | 6 May 2026, 2:20:21 UTC |
| Received | 1 May 2026, 10:24:39 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 651829 |
| Run time | 5 hours 51 min 11 sec |
| CPU time | 5 hours 51 min 11 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 31,864.04 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 959.34 MB |
| Peak swap size | 7.34 GB |
| Peak disk usage | 3.27 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
19:21:23 (17792): wrapper (7.9.26016): starting
19:21:23 (17792): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A26_0.pdb
QB_A20_A26_0.xml
QB_A20_A26.inpcrd
QB_A20_A26_input.yaml
QB_A20_A26.pdb
QB_A20_A26.prmtop
QB_A20_A26_sys.xml
run.bat
run.sh
19:21:34 (17792): Library/usr/bin/tar.exe exited; CPU time 0.187500
19:21:34 (17792): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3835106} normal block at 0x000001EEAAB9D530, 8 bytes long.
Data: < > 00 00 B6 AA EE 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001EEAAB8DA10, 1080 bytes long.
Data: < 1 > 04 31 00 00 CD CD CD CD DC 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001EEAAB911C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
23:57:13 (21760): wrapper (7.9.26016): starting
23:57:13 (21760): 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) : {1451} normal block at 0x0000014FE93E5AC0, 8 bytes long.
Data: < q O > 00 00 71 E9 4F 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000014FE93E6EA0, 1080 bytes long.
Data: < > C4 09 00 00 CD CD CD CD B4 01 00 00 00 00 00 00
Object dump complete.
01:11:36 (22044): wrapper (7.9.26016): starting
01:11:36 (22044): 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) : {1451} normal block at 0x000001C1219E5C50, 8 bytes long.
Data: < ! > 00 00 F7 21 C1 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001C1219E6EA0, 1080 bytes long.
Data: <\2 > 5C 32 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
01:43:11 (22664): wrapper (7.9.26016): starting
01:43:11 (22664): 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) : {1451} normal block at 0x000001F97F2B5BB0, 8 bytes long.
Data: < w > 00 00 77 7F F9 01 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x000001F97F2B6EA0, 1080 bytes long.
Data: < 9 > B4 39 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
01:49:54 (22360): wrapper (7.9.26016): starting
01:49:54 (22360): 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) : {1451} normal block at 0x00000203B0585F20, 8 bytes long.
Data: < U > 00 00 55 B0 03 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x00000203B0586EA0, 1080 bytes long.
Data: < U > A0 55 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
01:54:58 (3500): wrapper (7.9.26016): starting
01:54:58 (3500): 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
03:22:23 (3500): C:/Windows/system32/cmd.exe exited; CPU time 5379.203125
03:22:23 (3500): 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: 74375868 bytes.
Dumping objects ->
{1539} normal block at 0x0000023C71DC44F0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1528} normal block at 0x0000023C71DC4170, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1517} normal block at 0x0000023C71DC4480, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1506} normal block at 0x0000023C71DC4250, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1495} normal block at 0x0000023C71DC4100, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1464} normal block at 0x0000023C71DB0690, 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) : {1451} normal block at 0x0000023C71DC5870, 8 bytes long.
Data: < +r< > 00 00 2B 72 3C 02 00 00
{306} normal block at 0x0000023C71DC6220, 8 bytes long.
Data: < j q< > 20 6A DC 71 3C 02 00 00
{297} normal block at 0x0000023C71DB2090, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x0000023C71DC61D0, 16 bytes long.
Data: <(i q< > 28 69 DC 71 3C 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000023C71DC5E60, 16 bytes long.
Data: < i q< > 00 69 DC 71 3C 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000023C71DBF2B0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x0000023C71DC5640, 16 bytes long.
Data: < h q< > D8 68 DC 71 3C 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000023C71DC5DC0, 16 bytes long.
Data: < h q< > B0 68 DC 71 3C 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000023C71DC5FA0, 16 bytes long.
Data: < h q< > 88 68 DC 71 3C 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000023C71DC5D70, 16 bytes long.
Data: <`h q< > 60 68 DC 71 3C 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000023C71DC41E0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x0000023C71DC5D20, 16 bytes long.
Data: <x q< > 78 F9 DA 71 3C 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000023C71DBF430, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x0000023C71DC5FF0, 16 bytes long.
Data: <P q< > 50 F9 DA 71 3C 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000023C71DC5F50, 16 bytes long.
Data: <( q< > 28 F9 DA 71 3C 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000023C71DC5EB0, 16 bytes long.
Data: < q< > 00 F9 DA 71 3C 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000023C71DC64F0, 16 bytes long.
Data: < q< > D8 F8 DA 71 3C 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000023C71DC5820, 16 bytes long.
Data: < q< > B0 F8 DA 71 3C 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000023C71DC5780, 16 bytes long.
Data: < q< > 88 F8 DA 71 3C 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000023C71DBFF10, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x0000023C71DC5C80, 16 bytes long.
Data: <` q< > 60 F8 DA 71 3C 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000023C71DAF860, 320 bytes long.
Data: < \ q< q< > 80 5C DC 71 3C 02 00 00 10 FF DB 71 3C 02 00 00
{276} normal block at 0x0000023C71DC5AF0, 16 bytes long.
Data: <@h q< > 40 68 DC 71 3C 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000023C71DC5A50, 16 bytes long.
Data: < h q< > 18 68 DC 71 3C 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000023C71DBFE50, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x0000023C71DC5BE0, 16 bytes long.
Data: < g q< > F0 67 DC 71 3C 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000023C71DC01B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x0000023C71DC5A00, 16 bytes long.
Data: <8g q< > 38 67 DC 71 3C 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000023C71DC6540, 16 bytes long.
Data: < g q< > 10 67 DC 71 3C 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000023C71DC5E10, 16 bytes long.
Data: < f q< > E8 66 DC 71 3C 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000023C71DC5730, 16 bytes long.
Data: < f q< > C0 66 DC 71 3C 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023C71DC6180, 16 bytes long.
Data: < f q< > 98 66 DC 71 3C 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000023C71DC5B40, 16 bytes long.
Data: <pf q< > 70 66 DC 71 3C 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023C71DC5910, 16 bytes long.
Data: < = q< > F0 3D DC 71 3C 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000023C71DC3DF0, 40 bytes long.
Data: < Y q< q< > 10 59 DC 71 3C 02 00 00 90 06 DB 71 3C 02 00 00
{262} normal block at 0x0000023C71DC57D0, 16 bytes long.
Data: <Pf q< > 50 66 DC 71 3C 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000023C71DC6400, 16 bytes long.
Data: <(f q< > 28 66 DC 71 3C 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000023C71DC0150, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x0000023C71DC58C0, 16 bytes long.
Data: < f q< > 00 66 DC 71 3C 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000023C71DC6600, 992 bytes long.
Data: < X q< P q< > C0 58 DC 71 3C 02 00 00 50 01 DC 71 3C 02 00 00
{94} normal block at 0x0000023C71DBFD30, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x0000023C71DBD880, 16 bytes long.
Data: <@? q< > 40 3F DC 71 3C 02 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x0000023C71DC3F40, 40 bytes long.
Data: < q< 0 q< > 80 D8 DB 71 3C 02 00 00 30 FD DB 71 3C 02 00 00
{71} normal block at 0x0000023C71DBDCE0, 16 bytes long.
Data: < s > 80 EA AB 73 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000023C71DBD0B0, 16 bytes long.
Data: <@ s > 40 E9 AB 73 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000023C71DBD1A0, 16 bytes long.
Data: < W s > F8 57 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000023C71DBD9C0, 16 bytes long.
Data: < W s > D8 57 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000023C71DBD470, 16 bytes long.
Data: <P s > 50 04 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000023C71DBD510, 16 bytes long.
Data: <0 s > 30 04 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000023C71DBDA60, 16 bytes long.
Data: < s > E0 02 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000023C71DBDDD0, 16 bytes long.
Data: < s > 10 04 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000023C71DBDE20, 16 bytes long.
Data: <p s > 70 04 A8 73 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000023C71DBD740, 16 bytes long.
Data: < s > 18 C0 A6 73 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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