Task 38628198

Name	p38_A27_A22_r0_2-QUICO_ATM_OpenFF_p38-4-6-RND5908_0
Workunit	31577887
Created	24 Apr 2026, 16:48:09 UTC
Sent	24 Apr 2026, 16:49:01 UTC
Report deadline	29 Apr 2026, 16:49:01 UTC
Received	25 Apr 2026, 8:23:05 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	652159
Run time	7 hours 1 min 43 sec
CPU time	7 hours 1 min 21 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	53,461.84 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	671.19 MB
Peak swap size	7.00 GB
Peak disk usage	3.09 GB
Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
02:47:49 (26452): wrapper (7.9.26016): starting
02:47:49 (26452): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A22_0.pdb
QB_A27_A22_0.xml
QB_A27_A22.inpcrd
QB_A27_A22_input.yaml
QB_A27_A22.pdb
QB_A27_A22.prmtop
QB_A27_A22_sys.xml
run.bat
run.sh
02:47:53 (26452): Library/usr/bin/tar.exe exited; CPU time 0.015625
02:47:53 (26452): 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\11\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\11\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) : {3835543} normal block at 0x00000209E56ED8B0, 8 bytes long.
 Data: <        > 00 00 AE E5 09 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833954} normal block at 0x00000209E56DD930, 1080 bytes long.
 Data: < R              > EC 52 00 00 CD CD CD CD FC 02 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000209E56E1470, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
07:50:20 (16296): wrapper (7.9.26016): starting
07:50:20 (16296): 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\11\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1891} normal block at 0x000001DA51EA7640, 8 bytes long.
 Data: <  ,R    > 00 00 2C 52 DA 01 00 00 
..\lib\diagnostics_win.cpp(417) : {302} normal block at 0x000001DA51EA7E90, 1080 bytes long.
 Data: <Dd              > 44 64 00 00 CD CD CD CD A8 01 00 00 00 00 00 00 
Object dump complete.
10:04:53 (28708): wrapper (7.9.26016): starting
10:04:53 (28708): 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\11\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
11:21:02 (28708): C:/Windows/system32/cmd.exe exited; CPU time 4534.625000
11:21:02 (28708): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 bytes in 8 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: 81551709 bytes.
Dumping objects ->
{1980} normal block at 0x000001C5FAA14DE0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1969} normal block at 0x000001C5FAA15240, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1958} normal block at 0x000001C5FAA151D0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1947} normal block at 0x000001C5FAA152B0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1936} normal block at 0x000001C5FAA14FA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1905} normal block at 0x000001C5FA9FFC60, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1894} normal block at 0x000001C5FA9FB730, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
..\api\boinc_api.cpp(309) : {1891} normal block at 0x000001C5FAA16070, 8 bytes long.
 Data: <  J     > 00 00 4A FC C5 01 00 00 
{1076} normal block at 0x000001C5FA9FD490, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{303} normal block at 0x000001C5FAA16570, 8 bytes long.
 Data: < l      > 80 6C A1 FA C5 01 00 00 
{294} normal block at 0x000001C5FAA02910, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000001C5FAA158A0, 16 bytes long.
 Data: < k              > 88 6B A1 FA C5 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001C5FAA15DF0, 16 bytes long.
 Data: <`k              > 60 6B A1 FA C5 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001C5FAA0F6B0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000001C5FAA162F0, 16 bytes long.
 Data: <8k              > 38 6B A1 FA C5 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001C5FAA16160, 16 bytes long.
 Data: < k              > 10 6B A1 FA C5 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001C5FAA15DA0, 16 bytes long.
 Data: < j              > E8 6A A1 FA C5 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001C5FAA167F0, 16 bytes long.
 Data: < j              > C0 6A A1 FA C5 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001C5FAA15320, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000001C5FAA15D50, 16 bytes long.
 Data: <8               > 38 05 A0 FA C5 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001C5FAA0FA10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000001C5FAA16610, 16 bytes long.
 Data: <                > 10 05 A0 FA C5 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001C5FAA15D00, 16 bytes long.
 Data: <                > E8 04 A0 FA C5 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001C5FAA16340, 16 bytes long.
 Data: <                > C0 04 A0 FA C5 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001C5FAA15940, 16 bytes long.
 Data: <                > 98 04 A0 FA C5 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001C5FAA16750, 16 bytes long.
 Data: <p               > 70 04 A0 FA C5 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001C5FAA165C0, 16 bytes long.
 Data: <H               > 48 04 A0 FA C5 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001C5FAA0F9B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000001C5FAA15AD0, 16 bytes long.
 Data: <                > 20 04 A0 FA C5 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001C5FAA00420, 320 bytes long.
 Data: < Z              > D0 5A A1 FA C5 01 00 00 B0 F9 A0 FA C5 01 00 00 
{273} normal block at 0x000001C5FAA16520, 16 bytes long.
 Data: < j              > A0 6A A1 FA C5 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001C5FAA15B70, 16 bytes long.
 Data: <xj              > 78 6A A1 FA C5 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001C5FAA10070, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000001C5FAA16700, 16 bytes long.
 Data: <Pj              > 50 6A A1 FA C5 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001C5FAA0F7D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000001C5FAA15CB0, 16 bytes long.
 Data: < i              > 98 69 A1 FA C5 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001C5FAA15E40, 16 bytes long.
 Data: <pi              > 70 69 A1 FA C5 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001C5FAA164D0, 16 bytes long.
 Data: <Hi              > 48 69 A1 FA C5 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001C5FAA15A30, 16 bytes long.
 Data: < i              > 20 69 A1 FA C5 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001C5FAA15EE0, 16 bytes long.
 Data: < h              > F8 68 A1 FA C5 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001C5FAA16480, 16 bytes long.
 Data: < h              > D0 68 A1 FA C5 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001C5FAA166B0, 16 bytes long.
 Data: < M              > 00 4D A1 FA C5 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001C5FAA14D00, 40 bytes long.
 Data: < f      `       > B0 66 A1 FA C5 01 00 00 60 FC 9F FA C5 01 00 00 
{259} normal block at 0x000001C5FAA167A0, 16 bytes long.
 Data: < h              > B0 68 A1 FA C5 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001C5FAA160C0, 16 bytes long.
 Data: < h              > 88 68 A1 FA C5 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001C5FAA0FCB0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000001C5FAA16390, 16 bytes long.
 Data: <`h              > 60 68 A1 FA C5 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001C5FAA16860, 992 bytes long.
 Data: < c              > 90 63 A1 FA C5 01 00 00 B0 FC A0 FA C5 01 00 00 
{91} normal block at 0x000001C5FAA0FE30, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000001C5FAA0DDD0, 16 bytes long.
 Data: <0               > 30 C8 9F FA C5 01 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000001C5FA9FC830, 40 bytes long.
 Data: <        0       > D0 DD A0 FA C5 01 00 00 30 FE A0 FA C5 01 00 00 
{68} normal block at 0x000001C5FAA0D650, 16 bytes long.
 Data: <                > 80 EA 8E 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001C5FAA0D600, 16 bytes long.
 Data: <@               > 40 E9 8E 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001C5FAA0DAB0, 16 bytes long.
 Data: < W              > F8 57 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001C5FAA0D970, 16 bytes long.
 Data: < W              > D8 57 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001C5FAA0DD80, 16 bytes long.
 Data: <P               > 50 04 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001C5FAA0DCE0, 16 bytes long.
 Data: <0               > 30 04 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001C5FAA0DC90, 16 bytes long.
 Data: <                > E0 02 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001C5FAA0D1A0, 16 bytes long.
 Data: <                > 10 04 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001C5FAA0D560, 16 bytes long.
 Data: <p               > 70 04 8B 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001C5FAA0D790, 16 bytes long.
 Data: <                > 18 C0 89 86 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>