Task 38622391
| Name | p38_2_A15_A03_r0_4-QUICO_ATM_OpenFF_NAGL_p38_2-5-6-RND3602_0 |
| Workunit | 31573160 |
| Created | 20 Apr 2026, 17:31:14 UTC |
| Sent | 20 Apr 2026, 17:31:19 UTC |
| Report deadline | 25 Apr 2026, 17:31:19 UTC |
| Received | 21 Apr 2026, 19:14:36 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 608298 |
| Run time | 9 hours 24 min 7 sec |
| CPU time | 9 hours 24 min 7 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,507.55 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 659.02 MB |
| Peak swap size | 9.90 GB |
| Peak disk usage | 3.08 GB |
Stderr output
<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:22:21 (22496): wrapper (7.9.26016): starting
10:22:21 (22496): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A03_0.pdb
QB_A15_A03_0.xml
QB_A15_A03.inpcrd
QB_A15_A03_input.yaml
QB_A15_A03.pdb
QB_A15_A03.prmtop
QB_A15_A03_sys.xml
run.bat
run.sh
10:22:26 (22496): Library/usr/bin/tar.exe exited; CPU time 0.031250
10:22:26 (22496): 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\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 'C:\ProgramData\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) : {3835500} normal block at 0x0000027EF02BF340, 8 bytes long.
Data: < l ~ > 00 00 6C F0 7E 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000027EF02C9030, 1080 bytes long.
Data: < b , > 98 62 00 00 CD CD CD CD 2C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000027EF02B4620, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:25:08 (17104): wrapper (7.9.26016): starting
15:25:08 (17104): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
®¤¯ ¯ª  ¨«¨ ä ©« C:\ProgramData\BOINC\slots\6\tmp 㦥 áãé¥áâ¢ã¥â.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1846} normal block at 0x000001C18AD89520, 8 bytes long.
Data: < > 00 00 17 8B C1 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x000001C18AD8A590, 1080 bytes long.
Data: <<@ > 3C 40 00 00 CD CD CD CD C8 01 00 00 00 00 00 00
Object dump complete.
19:19:13 (7508): wrapper (7.9.26016): starting
19:19:13 (7508): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
®¤¯ ¯ª  ¨«¨ ä ©« C:\ProgramData\BOINC\slots\6\tmp 㦥 áãé¥áâ¢ã¥â.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1846} normal block at 0x0000022A3FFF9AB0, 8 bytes long.
Data: < L@* > 00 00 4C 40 2A 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000022A3FFFA580, 1080 bytes long.
Data: < m > D4 6D 00 00 CD CD CD CD C4 01 00 00 00 00 00 00
Object dump complete.
19:51:35 (17032): wrapper (7.9.26016): starting
19:51:35 (17032): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
®¤¯ ¯ª  ¨«¨ ä ©« C:\ProgramData\BOINC\slots\6\tmp 㦥 áãé¥áâ¢ã¥â.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
22:13:50 (17032): C:/Windows/system32/cmd.exe exited; CPU time 8609.562500
22:13:50 (17032): 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: 133086308 bytes.
Dumping objects ->
{1937} normal block at 0x00000176624B76E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1926} normal block at 0x00000176624B7830, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1915} normal block at 0x00000176624B77C0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1904} normal block at 0x00000176624B7BB0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1893} normal block at 0x00000176624B7C90, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1862} normal block at 0x00000176624A19B0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1851} normal block at 0x00000176624A4F70, 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) : {1848} normal block at 0x00000176624B9B00, 8 bytes long.
Data: < Dbv > 00 00 44 62 76 01 00 00
{1064} normal block at 0x00000176624A4A70, 255 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{307} normal block at 0x00000176624BA1E0, 8 bytes long.
Data: < Kbv > 10 A7 4B 62 76 01 00 00
{298} normal block at 0x00000176624A56C0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{297} normal block at 0x00000176624B9790, 16 bytes long.
Data: < Kbv > 18 A6 4B 62 76 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000176624B9740, 16 bytes long.
Data: < Kbv > F0 A5 4B 62 76 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000176624B3070, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{294} normal block at 0x00000176624B96F0, 16 bytes long.
Data: < Kbv > C8 A5 4B 62 76 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000176624B99C0, 16 bytes long.
Data: < Kbv > A0 A5 4B 62 76 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000176624B96A0, 16 bytes long.
Data: <x Kbv > 78 A5 4B 62 76 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000176624B9650, 16 bytes long.
Data: <P Kbv > 50 A5 4B 62 76 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000176624B7C20, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{289} normal block at 0x00000176624B9600, 16 bytes long.
Data: < @Jbv > 18 40 4A 62 76 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000176624B3010, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{287} normal block at 0x00000176624B9E70, 16 bytes long.
Data: < ?Jbv > F0 3F 4A 62 76 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000176624BA140, 16 bytes long.
Data: < ?Jbv > C8 3F 4A 62 76 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000176624B9970, 16 bytes long.
Data: < ?Jbv > A0 3F 4A 62 76 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000176624BA190, 16 bytes long.
Data: <x?Jbv > 78 3F 4A 62 76 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000176624B9510, 16 bytes long.
Data: <P?Jbv > 50 3F 4A 62 76 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000176624B94C0, 16 bytes long.
Data: <(?Jbv > 28 3F 4A 62 76 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000176624B3970, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{279} normal block at 0x00000176624B9420, 16 bytes long.
Data: < ?Jbv > 00 3F 4A 62 76 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000176624A3F00, 320 bytes long.
Data: < Kbv p9Kbv > 20 94 4B 62 76 01 00 00 70 39 4B 62 76 01 00 00
{277} normal block at 0x00000176624B93D0, 16 bytes long.
Data: <0 Kbv > 30 A5 4B 62 76 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000176624B98D0, 16 bytes long.
Data: < Kbv > 08 A5 4B 62 76 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000176624B3190, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{274} normal block at 0x00000176624BA000, 16 bytes long.
Data: < Kbv > E0 A4 4B 62 76 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000176624B2E30, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{272} normal block at 0x00000176624B9D80, 16 bytes long.
Data: <( Kbv > 28 A4 4B 62 76 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000176624B9380, 16 bytes long.
Data: < Kbv > 00 A4 4B 62 76 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000176624B9E20, 16 bytes long.
Data: < Kbv > D8 A3 4B 62 76 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000176624BA280, 16 bytes long.
Data: < Kbv > B0 A3 4B 62 76 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000176624BA0F0, 16 bytes long.
Data: < Kbv > 88 A3 4B 62 76 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000176624B95B0, 16 bytes long.
Data: <` Kbv > 60 A3 4B 62 76 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000176624BA0A0, 16 bytes long.
Data: <PwKbv > 50 77 4B 62 76 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000176624B7750, 40 bytes long.
Data: < Kbv Jbv > A0 A0 4B 62 76 01 00 00 B0 19 4A 62 76 01 00 00
{263} normal block at 0x00000176624B9830, 16 bytes long.
Data: <@ Kbv > 40 A3 4B 62 76 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000176624B97E0, 16 bytes long.
Data: < Kbv > 18 A3 4B 62 76 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000176624B3C10, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{260} normal block at 0x00000176624B9F60, 16 bytes long.
Data: < Kbv > F0 A2 4B 62 76 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000176624BA2F0, 992 bytes long.
Data: <` Kbv <Kbv > 60 9F 4B 62 76 01 00 00 10 3C 4B 62 76 01 00 00
{95} normal block at 0x00000176624B3B50, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{94} normal block at 0x00000176624ADE90, 16 bytes long.
Data: < yKbv > 10 79 4B 62 76 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x00000176624B7910, 40 bytes long.
Data: < Jbv P;Kbv > 90 DE 4A 62 76 01 00 00 50 3B 4B 62 76 01 00 00
{72} normal block at 0x00000176624AE430, 16 bytes long.
Data: < > 80 EA E3 11 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000176624AE2A0, 16 bytes long.
Data: <@ > 40 E9 E3 11 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000176624ADDF0, 16 bytes long.
Data: < W > F8 57 E0 11 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000176624ADDA0, 16 bytes long.
Data: < W > D8 57 E0 11 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000176624AE7A0, 16 bytes long.
Data: <P > 50 04 E0 11 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000176624AE250, 16 bytes long.
Data: <0 > 30 04 E0 11 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000176624AE160, 16 bytes long.
Data: < > E0 02 E0 11 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000176624ADD50, 16 bytes long.
Data: < > 10 04 E0 11 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000176624ADF30, 16 bytes long.
Data: <p > 70 04 E0 11 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000176624AE890, 16 bytes long.
Data: < > 18 C0 DE 11 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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