Task 38627755
| Name | cdk8_A24_A29_r0_1-QUICO_ATM_GAFF2_NAGL_cdk8-0-6-RND9187_1 |
| Workunit | 31577373 |
| Created | 24 Apr 2026, 13:10:54 UTC |
| Sent | 24 Apr 2026, 13:11:04 UTC |
| Report deadline | 29 Apr 2026, 13:11:04 UTC |
| Received | 29 Apr 2026, 18:44:55 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649448 |
| Run time | 8 hours 5 min 59 sec |
| CPU time | 7 hours 59 min 26 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 15,306.27 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 924.07 MB |
| Peak swap size | 7.22 GB |
| Peak disk usage | 3.20 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
15:29:42 (5984): wrapper (7.9.26016): starting
15:29:42 (5984): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A29_0.pdb
QB_A24_A29_0.xml
QB_A24_A29.inpcrd
QB_A24_A29_input.yaml
QB_A24_A29.pdb
QB_A24_A29.prmtop
QB_A24_A29_sys.xml
run.bat
run.sh
15:29:55 (5984): Library/usr/bin/tar.exe exited; CPU time 0.078125
15:29:55 (5984): 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\1\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\1\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) : {3835315} normal block at 0x0000020BCAB9DDC0, 8 bytes long.
Data: < C > 00 00 43 CC 0B 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x0000020BCC7346F0, 1080 bytes long.
Data: <l , > 6C 10 00 00 CD CD CD CD 2C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000020BCAB91A20, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:43:35 (19756): wrapper (7.9.26016): starting
12:43:35 (19756): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1658} normal block at 0x00000245EF589520, 8 bytes long.
Data: < S E > 00 00 53 EF 45 02 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x00000245EF588790, 1080 bytes long.
Data: <`C > 60 43 00 00 CD CD CD CD D4 01 00 00 00 00 00 00
Object dump complete.
14:11:28 (25368): wrapper (7.9.26016): starting
14:11:28 (25368): 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\slots\1\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1658} normal block at 0x000002C3A0DD6040, 8 bytes long.
Data: < > 00 00 D8 A0 C3 02 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000002C3A0DD6BD0, 1080 bytes long.
Data: <pR > 70 52 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
14:38:32 (1988): wrapper (7.9.26016): starting
14:38:32 (1988): 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\slots\1\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1658} normal block at 0x000001A1DA336670, 8 bytes long.
Data: < q > 00 00 71 DA A1 01 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001A1DA336CB0, 1080 bytes long.
Data: <P0 > 50 30 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
17:50:08 (8384): wrapper (7.9.26016): starting
17:50:08 (8384): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1658} normal block at 0x000001AC48B96110, 8 bytes long.
Data: < I > 00 00 0E 49 AC 01 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000001AC48B96840, 1080 bytes long.
Data: < - > BC 2D 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
18:11:09 (34588): wrapper (7.9.26016): starting
18:11:09 (34588): 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\slots\1\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1658} normal block at 0x000002C219EF59F0, 8 bytes long.
Data: < M > 00 00 4D 1A C2 02 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x000002C219EF6800, 1080 bytes long.
Data: < 9 > 1C 39 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
17:48:37 (3200): wrapper (7.9.26016): starting
17:48:37 (3200): 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\slots\1\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1658} normal block at 0x0000027CF26454E0, 8 bytes long.
Data: < | > 00 00 BF F2 7C 02 00 00
..\lib\diagnostics_win.cpp(417) : {307} normal block at 0x0000027CF2646840, 1080 bytes long.
Data: < > 20 86 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
17:56:08 (29300): wrapper (7.9.26016): starting
17:56:08 (29300): 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\slots\1\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
20:42:54 (29300): C:/Windows/system32/cmd.exe exited; CPU time 9839.968750
20:42:54 (29300): 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: 178909926 bytes.
Dumping objects ->
{1746} normal block at 0x000001D92C7F4B80, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1735} normal block at 0x000001D92C7F4DB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1724} normal block at 0x000001D92C7F4BF0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1713} normal block at 0x000001D92C7F4D40, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1702} normal block at 0x000001D92C7F4C60, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1671} normal block at 0x000001D92C7DB730, 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) : {1658} normal block at 0x000001D92C7F5EA0, 8 bytes long.
Data: < , > 00 00 C9 2C D9 01 00 00
{308} normal block at 0x000001D92C7F5FE0, 8 bytes long.
Data: < l , > B0 6C 7F 2C D9 01 00 00
{299} normal block at 0x000001D92C7E1FA0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x000001D92C7F63F0, 16 bytes long.
Data: < k , > B8 6B 7F 2C D9 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001D92C7F58B0, 16 bytes long.
Data: < k , > 90 6B 7F 2C D9 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x000001D92C7EFEB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x000001D92C7F57C0, 16 bytes long.
Data: <hk , > 68 6B 7F 2C D9 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001D92C7F6440, 16 bytes long.
Data: <@k , > 40 6B 7F 2C D9 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001D92C7F5950, 16 bytes long.
Data: < k , > 18 6B 7F 2C D9 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001D92C7F5E50, 16 bytes long.
Data: < j , > F0 6A 7F 2C D9 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001D92C7F4E90, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x000001D92C7F5770, 16 bytes long.
Data: < }, > C8 B6 7D 2C D9 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001D92C7F0330, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x000001D92C7F63A0, 16 bytes long.
Data: < }, > A0 B6 7D 2C D9 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001D92C7F5C20, 16 bytes long.
Data: <x }, > 78 B6 7D 2C D9 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001D92C7F6530, 16 bytes long.
Data: <P }, > 50 B6 7D 2C D9 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001D92C7F6300, 16 bytes long.
Data: <( }, > 28 B6 7D 2C D9 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001D92C7F6260, 16 bytes long.
Data: < }, > 00 B6 7D 2C D9 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001D92C7F6120, 16 bytes long.
Data: < }, > D8 B5 7D 2C D9 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001D92C7F05D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x000001D92C7F5D10, 16 bytes long.
Data: < }, > B0 B5 7D 2C D9 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001D92C7DB5B0, 320 bytes long.
Data: < ] , , > 10 5D 7F 2C D9 01 00 00 D0 05 7F 2C D9 01 00 00
{278} normal block at 0x000001D92C7F6350, 16 bytes long.
Data: < j , > D0 6A 7F 2C D9 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001D92C7F6210, 16 bytes long.
Data: < j , > A8 6A 7F 2C D9 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001D92C7F0270, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x000001D92C7F60D0, 16 bytes long.
Data: < j , > 80 6A 7F 2C D9 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001D92C7EFBB0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x000001D92C7F61C0, 16 bytes long.
Data: < i , > C8 69 7F 2C D9 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001D92C7F6490, 16 bytes long.
Data: < i , > A0 69 7F 2C D9 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001D92C7F65D0, 16 bytes long.
Data: <xi , > 78 69 7F 2C D9 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001D92C7F6170, 16 bytes long.
Data: <Pi , > 50 69 7F 2C D9 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001D92C7F62B0, 16 bytes long.
Data: <(i , > 28 69 7F 2C D9 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001D92C7F5E00, 16 bytes long.
Data: < i , > 00 69 7F 2C D9 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001D92C7F5DB0, 16 bytes long.
Data: < L , > D0 4C 7F 2C D9 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001D92C7F4CD0, 40 bytes long.
Data: < ] , 0 }, > B0 5D 7F 2C D9 01 00 00 30 B7 7D 2C D9 01 00 00
{264} normal block at 0x000001D92C7F5810, 16 bytes long.
Data: < h , > E0 68 7F 2C D9 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001D92C7F6620, 16 bytes long.
Data: < h , > B8 68 7F 2C D9 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001D92C7EFFD0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x000001D92C7F64E0, 16 bytes long.
Data: < h , > 90 68 7F 2C D9 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001D92C7F6890, 992 bytes long.
Data: < d , ~, > E0 64 7F 2C D9 01 00 00 D0 FF 7E 2C D9 01 00 00
{96} normal block at 0x000001D92C7EFE50, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x000001D92C7ED580, 16 bytes long.
Data: < N , > 20 4E 7F 2C D9 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x000001D92C7F4E20, 40 bytes long.
Data: < ~, P ~, > 80 D5 7E 2C D9 01 00 00 50 FE 7E 2C D9 01 00 00
{73} normal block at 0x000001D92C7ED440, 16 bytes long.
Data: < > 80 EA BE 0D F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001D92C7ED9E0, 16 bytes long.
Data: <@ > 40 E9 BE 0D F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001D92C7EE0C0, 16 bytes long.
Data: < W > F8 57 BB 0D F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001D92C7ED620, 16 bytes long.
Data: < W > D8 57 BB 0D F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001D92C7EDC10, 16 bytes long.
Data: <P > 50 04 BB 0D F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001D92C7EE390, 16 bytes long.
Data: <0 > 30 04 BB 0D F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001D92C7EE2F0, 16 bytes long.
Data: < > E0 02 BB 0D F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001D92C7EE340, 16 bytes long.
Data: < > 10 04 BB 0D F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001D92C7EDEE0, 16 bytes long.
Data: <p > 70 04 BB 0D F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001D92C7EE2A0, 16 bytes long.
Data: < > 18 C0 B9 0D F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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