Task 38612239
| Name | p38_A27_A31_r0_1-QUICO_ATM_OpenFF_p38-5-6-RND3808_0 |
| Workunit | 31564874 |
| Created | 16 Apr 2026, 4:38:10 UTC |
| Sent | 16 Apr 2026, 4:38:17 UTC |
| Report deadline | 21 Apr 2026, 4:38:17 UTC |
| Received | 16 Apr 2026, 14:46:56 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 649352 |
| Run time | 7 hours 54 min 23 sec |
| CPU time | 6 hours 19 min 16 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 24,126.28 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 699.48 MB |
| Peak swap size | 12.88 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
22:40:13 (26084): wrapper (7.9.26016): starting
22:40:13 (26084): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A31_0.pdb
QB_A27_A31_0.xml
QB_A27_A31.inpcrd
QB_A27_A31_input.yaml
QB_A27_A31.pdb
QB_A27_A31.prmtop
QB_A27_A31_sys.xml
run.bat
run.sh
22:40:15 (26084): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:40:15 (26084): 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\32\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\32\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) : {3835133} normal block at 0x000001E5E86FE5D0, 8 bytes long.
Data: < j > 00 00 6A E8 E5 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x000001E5E86ED670, 1080 bytes long.
Data: < . > AC 2E 00 00 CD CD CD CD 1C 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001E5E86F0F70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
05:40:18 (12960): wrapper (7.9.26016): starting
05:40:18 (12960): 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\32\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
08:45:28 (12960): C:/Windows/system32/cmd.exe exited; CPU time 11355.593750
08:45:28 (12960): 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: 184576867 bytes.
Dumping objects ->
{1568} normal block at 0x000002046B213A50, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1557} normal block at 0x000002046B2139E0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1546} normal block at 0x000002046B213AC0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1535} normal block at 0x000002046B213970, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1524} normal block at 0x000002046B213740, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1493} normal block at 0x000002046B1FF220, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
..\api\boinc_api.cpp(309) : {1480} normal block at 0x000002046B214A30, 8 bytes long.
Data: < ak > 00 00 61 6B 04 02 00 00
{304} normal block at 0x000002046B2143F0, 8 bytes long.
Data: <0W!k > 30 57 21 6B 04 02 00 00
{295} normal block at 0x000002046B201C80, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{294} normal block at 0x000002046B2150C0, 16 bytes long.
Data: <8V!k > 38 56 21 6B 04 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000002046B214620, 16 bytes long.
Data: < V!k > 10 56 21 6B 04 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000002046B210710, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{291} normal block at 0x000002046B214DF0, 16 bytes long.
Data: < U!k > E8 55 21 6B 04 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000002046B214C10, 16 bytes long.
Data: < U!k > C0 55 21 6B 04 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000002046B214BC0, 16 bytes long.
Data: < U!k > 98 55 21 6B 04 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000002046B2143A0, 16 bytes long.
Data: <pU!k > 70 55 21 6B 04 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000002046B213DD0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{286} normal block at 0x000002046B2148F0, 16 bytes long.
Data: < k > B8 06 20 6B 04 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000002046B210830, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{284} normal block at 0x000002046B214C60, 16 bytes long.
Data: < k > 90 06 20 6B 04 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000002046B215070, 16 bytes long.
Data: <h k > 68 06 20 6B 04 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000002046B2152A0, 16 bytes long.
Data: <@ k > 40 06 20 6B 04 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000002046B2147B0, 16 bytes long.
Data: < k > 18 06 20 6B 04 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000002046B2145D0, 16 bytes long.
Data: < k > F0 05 20 6B 04 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000002046B214DA0, 16 bytes long.
Data: < k > C8 05 20 6B 04 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000002046B211310, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{276} normal block at 0x000002046B2149E0, 16 bytes long.
Data: < k > A0 05 20 6B 04 02 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000002046B2005A0, 320 bytes long.
Data: < I!k !k > E0 49 21 6B 04 02 00 00 10 13 21 6B 04 02 00 00
{274} normal block at 0x000002046B214B20, 16 bytes long.
Data: <PU!k > 50 55 21 6B 04 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000002046B2148A0, 16 bytes long.
Data: <(U!k > 28 55 21 6B 04 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000002046B211370, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{271} normal block at 0x000002046B214580, 16 bytes long.
Data: < U!k > 00 55 21 6B 04 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000002046B210770, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{269} normal block at 0x000002046B214990, 16 bytes long.
Data: <HT!k > 48 54 21 6B 04 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000002046B214940, 16 bytes long.
Data: < T!k > 20 54 21 6B 04 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000002046B214AD0, 16 bytes long.
Data: < S!k > F8 53 21 6B 04 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000002046B214350, 16 bytes long.
Data: < S!k > D0 53 21 6B 04 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000002046B215160, 16 bytes long.
Data: < S!k > A8 53 21 6B 04 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000002046B214760, 16 bytes long.
Data: < S!k > 80 53 21 6B 04 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000002046B214D50, 16 bytes long.
Data: < 9!k > 00 39 21 6B 04 02 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000002046B213900, 40 bytes long.
Data: <PM!k k > 50 4D 21 6B 04 02 00 00 20 F2 1F 6B 04 02 00 00
{260} normal block at 0x000002046B214850, 16 bytes long.
Data: <`S!k > 60 53 21 6B 04 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000002046B214530, 16 bytes long.
Data: <8S!k > 38 53 21 6B 04 02 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000002046B210890, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{257} normal block at 0x000002046B215020, 16 bytes long.
Data: < S!k > 10 53 21 6B 04 02 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x000002046B215310, 992 bytes long.
Data: < P!k !k > 20 50 21 6B 04 02 00 00 90 08 21 6B 04 02 00 00
{92} normal block at 0x000002046B211070, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{91} normal block at 0x000002046B20DE30, 16 bytes long.
Data: < k > E0 C5 1F 6B 04 02 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x000002046B1FC5E0, 40 bytes long.
Data: <0 k p !k > 30 DE 20 6B 04 02 00 00 70 10 21 6B 04 02 00 00
{69} normal block at 0x000002046B20D4D0, 16 bytes long.
Data: < /| > 80 EA 2F 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000002046B20D610, 16 bytes long.
Data: <@ /| > 40 E9 2F 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000002046B20D200, 16 bytes long.
Data: < W,| > F8 57 2C 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000002046B20D250, 16 bytes long.
Data: < W,| > D8 57 2C 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000002046B20CF80, 16 bytes long.
Data: <P ,| > 50 04 2C 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000002046B20DDE0, 16 bytes long.
Data: <0 ,| > 30 04 2C 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000002046B20D520, 16 bytes long.
Data: < ,| > E0 02 2C 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000002046B20D840, 16 bytes long.
Data: < ,| > 10 04 2C 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000002046B20CF30, 16 bytes long.
Data: <p ,| > 70 04 2C 7C F6 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x000002046B20DA70, 16 bytes long.
Data: < *| > 18 C0 2A 7C F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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