Task 38608310
| Name | p38_A29_A01_r0_2-QUICO_ATM_OpenFF_p38-0-6-RND2637_1 |
| Workunit | 31561643 |
| Created | 14 Apr 2026, 15:32:07 UTC |
| Sent | 14 Apr 2026, 15:32:19 UTC |
| Report deadline | 19 Apr 2026, 15:32:19 UTC |
| Received | 15 Apr 2026, 6:13:11 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 648183 |
| Run time | 3 hours 25 min 49 sec |
| CPU time | 3 hours 25 min 49 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 22,863.35 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 665.82 MB |
| Peak swap size | 6.91 GB |
| Peak disk usage | 3.04 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:59:43 (387788): wrapper (7.9.26016): starting
19:59:43 (387788): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A29_A01_0.pdb
QB_A29_A01_0.xml
QB_A29_A01.inpcrd
QB_A29_A01_input.yaml
QB_A29_A01.pdb
QB_A29_A01.prmtop
QB_A29_A01_sys.xml
run.bat
run.sh
19:59:44 (387788): Library/usr/bin/tar.exe exited; CPU time 0.046875
19:59:44 (387788): 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\0\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\0\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) : {3835102} normal block at 0x0000024D1947F5A0, 8 bytes long.
Data: < M > 00 00 03 1B 4D 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833962} normal block at 0x0000024D1B1A51F0, 1080 bytes long.
Data: <$ > 24 F7 04 00 CD CD CD CD AC 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000024D19472760, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
20:59:06 (408516): wrapper (7.9.26016): starting
20:59:06 (408516): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1446} normal block at 0x0000021CF81D5CB0, 8 bytes long.
Data: < > 00 00 7F F8 1C 02 00 00
..\lib\diagnostics_win.cpp(417) : {306} normal block at 0x0000021CF81D51A0, 1080 bytes long.
Data: < ? > 18 3F 06 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
22:51:45 (430228): wrapper (7.9.26016): starting
22:51:45 (430228): 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\0\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
02:12:45 (430228): C:/Windows/system32/cmd.exe exited; CPU time 12349.343750
02:12:45 (430228): 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: 189898686 bytes.
Dumping objects ->
{1534} normal block at 0x00000121C78710B0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1523} normal block at 0x00000121C7870FD0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1512} normal block at 0x00000121C7871200, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1501} normal block at 0x00000121C7871040, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1490} normal block at 0x00000121C7870F60, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1459} normal block at 0x00000121C785F3C0, 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) : {1446} normal block at 0x00000121C78764D0, 8 bytes long.
Data: < ' ! > 00 00 27 C9 21 01 00 00
{307} normal block at 0x00000121C7875E40, 8 bytes long.
Data: < Q ! > A0 51 87 C7 21 01 00 00
{298} normal block at 0x00000121C78624E0, 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 0x00000121C7876390, 16 bytes long.
Data: < j ! > E8 6A 87 C7 21 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x00000121C7876340, 16 bytes long.
Data: < j ! > C0 6A 87 C7 21 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x00000121C786F470, 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 0x00000121C7876480, 16 bytes long.
Data: < j ! > 98 6A 87 C7 21 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000121C7876020, 16 bytes long.
Data: <pj ! > 70 6A 87 C7 21 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000121C7875A80, 16 bytes long.
Data: <Hj ! > 48 6A 87 C7 21 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x00000121C7875EE0, 16 bytes long.
Data: < j ! > 20 6A 87 C7 21 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000121C78712E0, 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 0x00000121C78762F0, 16 bytes long.
Data: <X ! > 58 08 86 C7 21 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000121C7870190, 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 0x00000121C7876200, 16 bytes long.
Data: <0 ! > 30 08 86 C7 21 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000121C7876250, 16 bytes long.
Data: < ! > 08 08 86 C7 21 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000121C7875FD0, 16 bytes long.
Data: < ! > E0 07 86 C7 21 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000121C7876700, 16 bytes long.
Data: < ! > B8 07 86 C7 21 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000121C7875D00, 16 bytes long.
Data: < ! > 90 07 86 C7 21 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000121C7875A30, 16 bytes long.
Data: <h ! > 68 07 86 C7 21 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000121C786F6B0, 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 0x00000121C78761B0, 16 bytes long.
Data: <@ ! > 40 07 86 C7 21 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000121C7860740, 320 bytes long.
Data: < a ! ! > B0 61 87 C7 21 01 00 00 B0 F6 86 C7 21 01 00 00
{277} normal block at 0x00000121C7875850, 16 bytes long.
Data: < j ! > 00 6A 87 C7 21 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000121C78759E0, 16 bytes long.
Data: < i ! > D8 69 87 C7 21 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000121C7870370, 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 0x00000121C7875E90, 16 bytes long.
Data: < i ! > B0 69 87 C7 21 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000121C7870010, 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 0x00000121C7876520, 16 bytes long.
Data: < h ! > F8 68 87 C7 21 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x00000121C78765C0, 16 bytes long.
Data: < h ! > D0 68 87 C7 21 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000121C7876430, 16 bytes long.
Data: < h ! > A8 68 87 C7 21 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x00000121C78763E0, 16 bytes long.
Data: < h ! > 80 68 87 C7 21 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000121C78758A0, 16 bytes long.
Data: <Xh ! > 58 68 87 C7 21 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000121C78762A0, 16 bytes long.
Data: <0h ! > 30 68 87 C7 21 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000121C7876660, 16 bytes long.
Data: < ! > 90 11 87 C7 21 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000121C7871190, 40 bytes long.
Data: <`f ! ! > 60 66 87 C7 21 01 00 00 C0 F3 85 C7 21 01 00 00
{263} normal block at 0x00000121C7875940, 16 bytes long.
Data: < h ! > 10 68 87 C7 21 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000121C7875F30, 16 bytes long.
Data: < g ! > E8 67 87 C7 21 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000121C786F8F0, 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 0x00000121C7875CB0, 16 bytes long.
Data: < g ! > C0 67 87 C7 21 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000121C78767C0, 992 bytes long.
Data: < \ ! ! > B0 5C 87 C7 21 01 00 00 F0 F8 86 C7 21 01 00 00
{95} normal block at 0x00000121C786F530, 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 0x00000121C786D590, 16 bytes long.
Data: <0 ! > 30 14 87 C7 21 01 00 00 00 00 00 00 00 00 00 00
{93} normal block at 0x00000121C7871430, 40 bytes long.
Data: < ! 0 ! > 90 D5 86 C7 21 01 00 00 30 F5 86 C7 21 01 00 00
{72} normal block at 0x00000121C786D2C0, 16 bytes long.
Data: < ] > 80 EA 5D EB F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x00000121C786D770, 16 bytes long.
Data: <@ ] > 40 E9 5D EB F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x00000121C786D860, 16 bytes long.
Data: < WZ > F8 57 5A EB F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x00000121C786D9A0, 16 bytes long.
Data: < WZ > D8 57 5A EB F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000121C786D450, 16 bytes long.
Data: <P Z > 50 04 5A EB F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000121C786D540, 16 bytes long.
Data: <0 Z > 30 04 5A EB F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000121C786D810, 16 bytes long.
Data: < Z > E0 02 5A EB F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000121C786DA90, 16 bytes long.
Data: < Z > 10 04 5A EB F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000121C786D400, 16 bytes long.
Data: <p Z > 70 04 5A EB F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000121C786D3B0, 16 bytes long.
Data: < X > 18 C0 58 EB F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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