Task 38635756
| Name | cdk8_A16_A10_r0_5-QUICO_ATM_GAFF2_NAGL_cdk8-3-6-RND8562_0 |
| Workunit | 31584139 |
| Created | 28 Apr 2026, 18:12:49 UTC |
| Sent | 28 Apr 2026, 18:12:50 UTC |
| Report deadline | 3 May 2026, 18:12:50 UTC |
| Received | 30 Apr 2026, 20:07:32 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 652029 |
| Run time | 16 hours 7 min 20 sec |
| CPU time | 15 hours 58 min 26 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 13,175.95 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 954.85 MB |
| Peak swap size | 10.29 GB |
| Peak disk usage | 3.31 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:31:00 (12548): wrapper (7.9.26016): starting
12:31:00 (12548): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A10_0.pdb
QB_A16_A10_0.xml
QB_A16_A10.inpcrd
QB_A16_A10_input.yaml
QB_A16_A10.pdb
QB_A16_A10.prmtop
QB_A16_A10_sys.xml
run.bat
run.sh
12:31:01 (12548): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:31:01 (12548): 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 'D:\BOINC\slots\6\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 'D:\BOINC\slots\6\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) : {3835386} normal block at 0x0000020A1145C940, 8 bytes long.
Data: < > 00 00 E0 12 0A 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833950} normal block at 0x0000020A1317A530, 1080 bytes long.
Data: < > 04 87 00 00 CD CD CD CD 08 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000020A114518E0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:29:03 (29084): wrapper (7.9.26016): starting
15:29:03 (29084): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\BOINC\slots\6\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1736} normal block at 0x000002C6527A5E40, 8 bytes long.
Data: < R > 00 00 DE 52 C6 02 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x000002C6527A6410, 1080 bytes long.
Data: < T > C0 54 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
21:36:41 (32408): wrapper (7.9.26016): starting
21:36:41 (32408): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\BOINC\slots\6\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1736} normal block at 0x0000027D6EC354D0, 8 bytes long.
Data: < o} > 00 00 05 6F 7D 02 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x0000027D6EC36860, 1080 bytes long.
Data: < > D0 1E 00 00 CD CD CD CD 8C 01 00 00 00 00 00 00
Object dump complete.
19:32:59 (34160): wrapper (7.9.26016): starting
19:32:59 (34160): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\BOINC\slots\6\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1736} normal block at 0x000002193F3A5570, 8 bytes long.
Data: < 0? > 00 00 30 3F 19 02 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x000002193F3A6860, 1080 bytes long.
Data: < V > 08 56 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
10:53:20 (19176): wrapper (7.9.26016): starting
10:53:20 (19176): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\BOINC\slots\6\tmp already exists.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1736} normal block at 0x00000225CA2156F0, 8 bytes long.
Data: < % > 00 00 C8 CB 25 02 00 00
..\lib\diagnostics_win.cpp(417) : {300} normal block at 0x00000225CA216850, 1080 bytes long.
Data: <P > 50 0C 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
11:11:52 (25048): wrapper (7.9.26016): starting
11:11:52 (25048): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\BOINC\slots\6\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
14:03:47 (25048): C:/Windows/system32/cmd.exe exited; CPU time 10324.937500
14:03:47 (25048): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 166717814 bytes.
Dumping objects ->
{1824} normal block at 0x0000023806894B70, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1813} normal block at 0x0000023806890FA0, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1802} normal block at 0x0000023806890F40, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{1791} normal block at 0x0000023806890E80, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1780} normal block at 0x0000023806890B20, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{1749} normal block at 0x0000023806894CC0, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {1736} normal block at 0x00000238068958D0, 8 bytes long.
Data: < 8 > 00 00 C9 06 38 02 00 00
{301} normal block at 0x0000023806895AB0, 8 bytes long.
Data: <Ph 8 > 50 68 89 06 38 02 00 00
{292} normal block at 0x00000238068816A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{291} normal block at 0x0000023806895790, 16 bytes long.
Data: <Xg 8 > 58 67 89 06 38 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000238068956A0, 16 bytes long.
Data: <0g 8 > 30 67 89 06 38 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000023806890B80, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{288} normal block at 0x0000023806896230, 16 bytes long.
Data: < g 8 > 08 67 89 06 38 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000023806895E70, 16 bytes long.
Data: < f 8 > E0 66 89 06 38 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000023806895650, 16 bytes long.
Data: < f 8 > B8 66 89 06 38 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000238068963C0, 16 bytes long.
Data: < f 8 > 90 66 89 06 38 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000023806894860, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{283} normal block at 0x0000023806895600, 16 bytes long.
Data: <x 8 > 78 F0 87 06 38 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000023806890CA0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{281} normal block at 0x0000023806895A60, 16 bytes long.
Data: <P 8 > 50 F0 87 06 38 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000238068961E0, 16 bytes long.
Data: <( 8 > 28 F0 87 06 38 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000023806896280, 16 bytes long.
Data: < 8 > 00 F0 87 06 38 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000023806895880, 16 bytes long.
Data: < 8 > D8 EF 87 06 38 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000023806896320, 16 bytes long.
Data: < 8 > B0 EF 87 06 38 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000238068955B0, 16 bytes long.
Data: < 8 > 88 EF 87 06 38 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000023806891120, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{273} normal block at 0x00000238068960F0, 16 bytes long.
Data: <` 8 > 60 EF 87 06 38 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002380687EF60, 320 bytes long.
Data: < ` 8 8 > F0 60 89 06 38 02 00 00 20 11 89 06 38 02 00 00
{271} normal block at 0x0000023806896050, 16 bytes long.
Data: <pf 8 > 70 66 89 06 38 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000023806895830, 16 bytes long.
Data: <Hf 8 > 48 66 89 06 38 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000238068911E0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{268} normal block at 0x0000023806895C40, 16 bytes long.
Data: < f 8 > 20 66 89 06 38 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000023806890C40, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{266} normal block at 0x0000023806896000, 16 bytes long.
Data: <he 8 > 68 65 89 06 38 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000023806895B50, 16 bytes long.
Data: <@e 8 > 40 65 89 06 38 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000023806895970, 16 bytes long.
Data: < e 8 > 18 65 89 06 38 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000023806895A10, 16 bytes long.
Data: < d 8 > F0 64 89 06 38 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000023806895560, 16 bytes long.
Data: < d 8 > C8 64 89 06 38 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x0000023806895D30, 16 bytes long.
Data: < d 8 > A0 64 89 06 38 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000023806895470, 16 bytes long.
Data: < K 8 > 00 4B 89 06 38 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000023806894B00, 40 bytes long.
Data: <pT 8 L 8 > 70 54 89 06 38 02 00 00 C0 4C 89 06 38 02 00 00
{257} normal block at 0x00000238068954C0, 16 bytes long.
Data: < d 8 > 80 64 89 06 38 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000023806895D80, 16 bytes long.
Data: <Xd 8 > 58 64 89 06 38 02 00 00 00 00 00 00 00 00 00 00
{255} normal block at 0x0000023806890EE0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{254} normal block at 0x0000023806895F60, 16 bytes long.
Data: <0d 8 > 30 64 89 06 38 02 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000023806896430, 992 bytes long.
Data: <`_ 8 8 > 60 5F 89 06 38 02 00 00 E0 0E 89 06 38 02 00 00
{89} normal block at 0x00000238068909A0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{88} normal block at 0x000002380688D790, 16 bytes long.
Data: < N 8 > F0 4E 89 06 38 02 00 00 00 00 00 00 00 00 00 00
{87} normal block at 0x0000023806894EF0, 40 bytes long.
Data: < 8 8 > 90 D7 88 06 38 02 00 00 A0 09 89 06 38 02 00 00
{66} normal block at 0x000002380688D150, 16 bytes long.
Data: < > 80 EA D2 D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002380688CF20, 16 bytes long.
Data: <@ > 40 E9 D2 D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002380688D560, 16 bytes long.
Data: < W > F8 57 CF D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002380688D510, 16 bytes long.
Data: < W > D8 57 CF D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002380688D740, 16 bytes long.
Data: <P > 50 04 CF D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002380688DE20, 16 bytes long.
Data: <0 > 30 04 CF D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002380688D1F0, 16 bytes long.
Data: < > E0 02 CF D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x000002380688D240, 16 bytes long.
Data: < > 10 04 CF D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x000002380688DB50, 16 bytes long.
Data: <p > 70 04 CF D7 F6 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x000002380688D010, 16 bytes long.
Data: < > 18 C0 CD D7 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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