Task 38639310

Name	cdk8_A31_A25_r0_3-QUICO_ATM_GAFF2_NAGL_cdk8-1-6-RND3529_1
Workunit	31586330
Created	30 Apr 2026, 17:29:12 UTC
Sent	30 Apr 2026, 17:29:17 UTC
Report deadline	5 May 2026, 17:29:17 UTC
Received	1 May 2026, 2:02:56 UTC
Server state	Over
Outcome	Success
Client state	Done
Exit status	0 (0x00000000)
Computer ID	597137
Run time	6 hours 55 min 15 sec
CPU time	6 hours 53 min 47 sec
Validate state	Valid
Credit	750,000.00
Device peak FLOPS	29,775.87 GFLOPS
Application version	ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64
Peak working set size	940.93 MB
Peak swap size	8.87 GB
Peak disk usage	3.28 GB
Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:30:41 (14120): wrapper (7.9.26016): starting
12:30:41 (14120): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A25_0.pdb
QB_A31_A25_0.xml
QB_A31_A25.inpcrd
QB_A31_A25_input.yaml
QB_A31_A25.pdb
QB_A31_A25.prmtop
QB_A31_A25_sys.xml
run.bat
run.sh
12:30:43 (14120): Library/usr/bin/tar.exe exited; CPU time 0.031250
12:30:43 (14120): 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\20\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\20\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) : {3835154} normal block at 0x00000204E65CCD20, 8 bytes long.
 Data: <        > 00 00 04 E8 04 02 00 00 
..\lib\diagnostics_win.cpp(417) : {3833950} normal block at 0x00000204E82E3880, 1080 bytes long.
 Data: < D      @       > E8 44 00 00 CD CD CD CD 40 01 00 00 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x00000204E65BF500, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
Object dump complete.
14:07:43 (32416): wrapper (7.9.26016): starting
14:07:43 (32416): 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\20\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
21:01:28 (32416): C:/Windows/system32/cmd.exe exited; CPU time 24824.703125
21:01:28 (32416): called boinc_finish(0)
0 bytes in 0 Free Blocks.
766 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: 475408321 bytes.
Dumping objects ->
{1593} normal block at 0x0000018B970B27B0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1582} normal block at 0x0000018B970B2BA0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1571} normal block at 0x0000018B970B2900, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{1560} normal block at 0x0000018B970B2740, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1549} normal block at 0x0000018B970B25F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{1518} normal block at 0x0000018B9709E320, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{1507} normal block at 0x0000018B9709F470, 255 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) : {1504} normal block at 0x0000018B970B44B0, 8 bytes long.
 Data: <        > 00 00 BD 98 8B 01 00 00 
{905} normal block at 0x0000018B9709EA70, 255 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{301} normal block at 0x0000018B970B4AF0, 8 bytes long.
 Data: < T      > D0 54 0B 97 8B 01 00 00 
{292} normal block at 0x0000018B9709AFE0, 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 0x0000018B970B4460, 16 bytes long.
 Data: < S              > D8 53 0B 97 8B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018B970B4C80, 16 bytes long.
 Data: < S              > B0 53 0B 97 8B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000018B970ADE90, 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 0x0000018B970B4140, 16 bytes long.
 Data: < S              > 88 53 0B 97 8B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000018B970B4AA0, 16 bytes long.
 Data: <`S              > 60 53 0B 97 8B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000018B970B4FA0, 16 bytes long.
 Data: <8S              > 38 53 0B 97 8B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018B970B4F50, 16 bytes long.
 Data: < S              > 10 53 0B 97 8B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018B970B2B30, 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 0x0000018B970B5040, 16 bytes long.
 Data: <x               > 78 B3 09 97 8B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018B970AE310, 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 0x0000018B970B49B0, 16 bytes long.
 Data: <P               > 50 B3 09 97 8B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000018B970B4D70, 16 bytes long.
 Data: <(               > 28 B3 09 97 8B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018B970B4B40, 16 bytes long.
 Data: <                > 00 B3 09 97 8B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000018B970B4910, 16 bytes long.
 Data: <                > D8 B2 09 97 8B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018B970B4FF0, 16 bytes long.
 Data: <                > B0 B2 09 97 8B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018B970B4F00, 16 bytes long.
 Data: <                > 88 B2 09 97 8B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000018B970AE070, 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 0x0000018B970B4640, 16 bytes long.
 Data: <`               > 60 B2 09 97 8B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000018B9709B260, 320 bytes long.
 Data: <@F      p       > 40 46 0B 97 8B 01 00 00 70 E0 0A 97 8B 01 00 00 
{271} normal block at 0x0000018B970B4E60, 16 bytes long.
 Data: < R              > F0 52 0B 97 8B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018B970B4960, 16 bytes long.
 Data: < R              > C8 52 0B 97 8B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018B970AD830, 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 0x0000018B970B4CD0, 16 bytes long.
 Data: < R              > A0 52 0B 97 8B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018B970AE190, 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 0x0000018B970B42D0, 16 bytes long.
 Data: < Q              > E8 51 0B 97 8B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018B970B4370, 16 bytes long.
 Data: < Q              > C0 51 0B 97 8B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018B970B4E10, 16 bytes long.
 Data: < Q              > 98 51 0B 97 8B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000018B970B40F0, 16 bytes long.
 Data: <pQ              > 70 51 0B 97 8B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018B970B48C0, 16 bytes long.
 Data: <HQ              > 48 51 0B 97 8B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018B970B4C30, 16 bytes long.
 Data: < Q              > 20 51 0B 97 8B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018B970B4870, 16 bytes long.
 Data: < &              > D0 26 0B 97 8B 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000018B970B26D0, 40 bytes long.
 Data: <pH              > 70 48 0B 97 8B 01 00 00 20 E3 09 97 8B 01 00 00 
{257} normal block at 0x0000018B970B4A50, 16 bytes long.
 Data: < Q              > 00 51 0B 97 8B 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000018B970B4DC0, 16 bytes long.
 Data: < P              > D8 50 0B 97 8B 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000018B970AE250, 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 0x0000018B970B4EB0, 16 bytes long.
 Data: < P              > B0 50 0B 97 8B 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000018B970B50B0, 992 bytes long.
 Data: < N      P       > B0 4E 0B 97 8B 01 00 00 50 E2 0A 97 8B 01 00 00 
{89} normal block at 0x0000018B970AD4D0, 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 0x0000018B970AC6A0, 16 bytes long.
 Data: <`&              > 60 26 0B 97 8B 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000018B970B2660, 40 bytes long.
 Data: <                > A0 C6 0A 97 8B 01 00 00 D0 D4 0A 97 8B 01 00 00 
{66} normal block at 0x0000018B970AC4C0, 16 bytes long.
 Data: <   {            > 80 EA F3 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018B970ACB00, 16 bytes long.
 Data: <@  {            > 40 E9 F3 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018B970AC650, 16 bytes long.
 Data: < W {            > F8 57 F0 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018B970AD320, 16 bytes long.
 Data: < W {            > D8 57 F0 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000018B970ACBA0, 16 bytes long.
 Data: <P  {            > 50 04 F0 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000018B970AC970, 16 bytes long.
 Data: <0  {            > 30 04 F0 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000018B970ACA60, 16 bytes long.
 Data: <   {            > E0 02 F0 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000018B970ACD30, 16 bytes long.
 Data: <   {            > 10 04 F0 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000018B970ACE70, 16 bytes long.
 Data: <p  {            > 70 04 F0 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000018B970ACCE0, 16 bytes long.
 Data: <   {            > 18 C0 EE 7B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>