Task 38617393
| Name | p38_2_A27_A17_r0_3-QUICO_ATM_GAFF2_NAGL_p38_2-2-6-RND9785_0 |
| Workunit | 31569064 |
| Created | 18 Apr 2026, 4:01:24 UTC |
| Sent | 18 Apr 2026, 4:01:36 UTC |
| Report deadline | 23 Apr 2026, 4:01:36 UTC |
| Received | 18 Apr 2026, 21:42:58 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648980 |
| Run time | 2 hours 42 min 15 sec |
| CPU time | 2 hours 39 min 48 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 115,556.24 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 738.32 MB |
| Peak swap size | 7.23 GB |
| Peak disk usage | 3.09 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:37:05 (42860): wrapper (7.9.26016): starting
03:37:05 (42860): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A17_0.pdb
QB_A27_A17_0.xml
QB_A27_A17.inpcrd
QB_A27_A17_input.yaml
QB_A27_A17.pdb
QB_A27_A17.prmtop
QB_A27_A17_sys.xml
run.bat
run.sh
03:37:06 (42860): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:37:06 (42860): 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:\ProgramData\BOINC\slots\2\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:\ProgramData\BOINC\slots\2\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.
15:13:37 (18572): wrapper (7.9.26016): starting
15:13:37 (18572): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1836} normal block at 0x0000022A9EC965B0, 8 bytes long.
Data: < * > 00 00 C5 9E 2A 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000022A9EC976C0, 1080 bytes long.
Data: <d > 64 95 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
15:28:42 (40120): wrapper (7.9.26016): starting
15:28:42 (40120): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1836} normal block at 0x000001C3E72A7AD0, 8 bytes long.
Data: < q > 00 00 71 E7 C3 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001C3E72A8DC0, 1080 bytes long.
Data: < 7 > C4 37 00 00 CD CD CD CD A0 01 00 00 00 00 00 00
Object dump complete.
15:58:45 (35624): wrapper (7.9.26016): starting
15:58:45 (35624): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1836} normal block at 0x00000217DC8C6E40, 8 bytes long.
Data: < > 00 00 E7 DC 17 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000217DC8C75A0, 1080 bytes long.
Data: <x > 78 88 00 00 CD CD CD CD 94 01 00 00 00 00 00 00
Object dump complete.
16:44:44 (40792): wrapper (7.9.26016): starting
16:44:44 (40792): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1836} normal block at 0x00000154C8E16100, 8 bytes long.
Data: < . T > 00 00 2E C9 54 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000154C8E174E0, 1080 bytes long.
Data: < . > 94 2E 00 00 CD CD CD CD BC 01 00 00 00 00 00 00
Object dump complete.
17:01:12 (21592): wrapper (7.9.26016): starting
17:01:12 (21592): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\ProgramData\BOINC\slots\2\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
17:42:23 (21592): C:/Windows/system32/cmd.exe exited; CPU time 2452.421875
17:42:23 (21592): 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: 51202510 bytes.
Dumping objects ->
{1924} normal block at 0x000001F8B8175BA0, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1913} normal block at 0x000001F8B8175C10, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1902} normal block at 0x000001F8B8175900, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{1891} normal block at 0x000001F8B81757B0, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{1880} normal block at 0x000001F8B8175740, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{1849} normal block at 0x000001F8B815F810, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1836} normal block at 0x000001F8B81761E0, 8 bytes long.
Data: < g > 00 00 67 B8 F8 01 00 00
{305} normal block at 0x000001F8B8176960, 8 bytes long.
Data: <pu > 70 75 17 B8 F8 01 00 00
{296} normal block at 0x000001F8B8161DF0, 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 0x000001F8B8176E10, 16 bytes long.
Data: <xt > 78 74 17 B8 F8 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001F8B8177040, 16 bytes long.
Data: <Pt > 50 74 17 B8 F8 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001F8B8170850, 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 0x000001F8B8176EB0, 16 bytes long.
Data: <(t > 28 74 17 B8 F8 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001F8B8176B40, 16 bytes long.
Data: < t > 00 74 17 B8 F8 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001F8B8176870, 16 bytes long.
Data: < s > D8 73 17 B8 F8 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001F8B8176320, 16 bytes long.
Data: < s > B0 73 17 B8 F8 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001F8B8175B30, 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 0x000001F8B8176D70, 16 bytes long.
Data: < . > C8 2E 16 B8 F8 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001F8B8170790, 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 0x000001F8B81768C0, 16 bytes long.
Data: < . > A0 2E 16 B8 F8 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001F8B81763C0, 16 bytes long.
Data: <x. > 78 2E 16 B8 F8 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001F8B8176AF0, 16 bytes long.
Data: <P. > 50 2E 16 B8 F8 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001F8B81766E0, 16 bytes long.
Data: <(. > 28 2E 16 B8 F8 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001F8B81762D0, 16 bytes long.
Data: < . > 00 2E 16 B8 F8 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001F8B8176A50, 16 bytes long.
Data: < - > D8 2D 16 B8 F8 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001F8B8170010, 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 0x000001F8B8176910, 16 bytes long.
Data: < - > B0 2D 16 B8 F8 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001F8B8162DB0, 320 bytes long.
Data: < i > 10 69 17 B8 F8 01 00 00 10 00 17 B8 F8 01 00 00
{275} normal block at 0x000001F8B8176190, 16 bytes long.
Data: < s > 90 73 17 B8 F8 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001F8B8176410, 16 bytes long.
Data: <hs > 68 73 17 B8 F8 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001F8B8170A90, 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 0x000001F8B8176780, 16 bytes long.
Data: <@s > 40 73 17 B8 F8 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001F8B8170730, 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 0x000001F8B8176280, 16 bytes long.
Data: < r > 88 72 17 B8 F8 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001F8B8176DC0, 16 bytes long.
Data: <`r > 60 72 17 B8 F8 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001F8B8176460, 16 bytes long.
Data: <8r > 38 72 17 B8 F8 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001F8B8176FF0, 16 bytes long.
Data: < r > 10 72 17 B8 F8 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001F8B81767D0, 16 bytes long.
Data: < q > E8 71 17 B8 F8 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001F8B8176D20, 16 bytes long.
Data: < q > C0 71 17 B8 F8 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001F8B8176AA0, 16 bytes long.
Data: < Y > E0 59 17 B8 F8 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001F8B81759E0, 40 bytes long.
Data: < j > A0 6A 17 B8 F8 01 00 00 10 F8 15 B8 F8 01 00 00
{261} normal block at 0x000001F8B81764B0, 16 bytes long.
Data: < q > A0 71 17 B8 F8 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001F8B8176FA0, 16 bytes long.
Data: <xq > 78 71 17 B8 F8 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001F8B8170490, 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 0x000001F8B8176E60, 16 bytes long.
Data: <Pq > 50 71 17 B8 F8 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001F8B8177150, 992 bytes long.
Data: <`n > 60 6E 17 B8 F8 01 00 00 90 04 17 B8 F8 01 00 00
{93} normal block at 0x000001F8B816FB90, 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 0x000001F8B816E2D0, 16 bytes long.
Data: < > 90 08 16 B8 F8 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001F8B8160890, 40 bytes long.
Data: < > D0 E2 16 B8 F8 01 00 00 90 FB 16 B8 F8 01 00 00
{70} normal block at 0x000001F8B816DBA0, 16 bytes long.
Data: < 1t > 80 EA 31 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001F8B816E640, 16 bytes long.
Data: <@ 1t > 40 E9 31 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001F8B816DF10, 16 bytes long.
Data: < W.t > F8 57 2E 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001F8B816E230, 16 bytes long.
Data: < W.t > D8 57 2E 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001F8B816E500, 16 bytes long.
Data: <P .t > 50 04 2E 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001F8B816DDD0, 16 bytes long.
Data: <0 .t > 30 04 2E 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001F8B816DC90, 16 bytes long.
Data: < .t > E0 02 2E 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001F8B816E0A0, 16 bytes long.
Data: < .t > 10 04 2E 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001F8B816E410, 16 bytes long.
Data: <p .t > 70 04 2E 74 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001F8B816DD80, 16 bytes long.
Data: < ,t > 18 C0 2C 74 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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