Task 38642382
| Name | p38_3_A12_A33_r0_4-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND8678_0 |
| Workunit | 31589096 |
| Created | 6 May 2026, 15:00:14 UTC |
| Sent | 6 May 2026, 15:00:18 UTC |
| Report deadline | 11 May 2026, 15:00:18 UTC |
| Received | 8 May 2026, 1:49:50 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 646562 |
| Run time | 1 days 6 hours 31 min 41 sec |
| CPU time | 1 days 6 hours 27 min 42 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 1,393.17 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 613.10 MB |
| Peak swap size | 2.13 GB |
| Peak disk usage | 3.07 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
08:02:08 (7388): wrapper (7.9.26016): starting
08:02:08 (7388): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A33_0.pdb
QB_A12_A33_0.xml
QB_A12_A33.inpcrd
QB_A12_A33_input.yaml
QB_A12_A33.pdb
QB_A12_A33.prmtop
QB_A12_A33_sys.xml
run.bat
run.sh
08:02:33 (7388): Library/usr/bin/tar.exe exited; CPU time 0.015625
08:02:33 (7388): 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) : {3835088} normal block at 0x00000264DCB5A280, 8 bytes long.
Data: < ^ d > 00 00 5E DE 64 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833940} normal block at 0x00000264DE5D87C0, 1080 bytes long.
Data: < # > 14 23 00 00 CD CD CD CD FC 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x00000264DCB57BA0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:19:54 (5276): wrapper (7.9.26016): starting
19:19:54 (5276): 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\6\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
18:46:57 (5276): C:/Windows/system32/cmd.exe exited; CPU time 82906.187500
18:46:57 (5276): 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: 786269194 bytes.
Dumping objects ->
{1531} normal block at 0x0000010C48D82700, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1520} normal block at 0x0000010C48D825B0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1509} normal block at 0x0000010C48D82A10, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1498} normal block at 0x0000010C48D82690, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1487} normal block at 0x0000010C48D82930, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1456} normal block at 0x0000010C48D65C80, 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) : {1443} normal block at 0x0000010C48D889E0, 8 bytes long.
Data: < rJ > 00 00 72 4A 0C 01 00 00
{296} normal block at 0x0000010C48D88B70, 8 bytes long.
Data: < r H > D0 72 D8 48 0C 01 00 00
{287} normal block at 0x0000010C48D62A10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{286} normal block at 0x0000010C48D88990, 16 bytes long.
Data: <X} H > 58 7D D8 48 0C 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000010C48D885D0, 16 bytes long.
Data: <0} H > 30 7D D8 48 0C 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000010C48D79290, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{283} normal block at 0x0000010C48D88300, 16 bytes long.
Data: < } H > 08 7D D8 48 0C 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000010C48D83C50, 16 bytes long.
Data: < | H > E0 7C D8 48 0C 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000010C48D83D40, 16 bytes long.
Data: < | H > B8 7C D8 48 0C 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000010C48D83C00, 16 bytes long.
Data: < | H > 90 7C D8 48 0C 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000010C48D823F0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{278} normal block at 0x0000010C48D84380, 16 bytes long.
Data: < H > D8 F0 D6 48 0C 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000010C48D78F90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{276} normal block at 0x0000010C48D83BB0, 16 bytes long.
Data: < H > B0 F0 D6 48 0C 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000010C48D83B60, 16 bytes long.
Data: < H > 88 F0 D6 48 0C 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000010C48D84A10, 16 bytes long.
Data: <` H > 60 F0 D6 48 0C 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000010C48D84290, 16 bytes long.
Data: <8 H > 38 F0 D6 48 0C 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000010C48D841A0, 16 bytes long.
Data: < H > 10 F0 D6 48 0C 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000010C48D84150, 16 bytes long.
Data: < H > E8 EF D6 48 0C 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000010C48D78ED0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{268} normal block at 0x0000010C48D847E0, 16 bytes long.
Data: < H > C0 EF D6 48 0C 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000010C48D6EFC0, 320 bytes long.
Data: < G H H > E0 47 D8 48 0C 01 00 00 D0 8E D7 48 0C 01 00 00
{266} normal block at 0x0000010C48D844C0, 16 bytes long.
Data: <p| H > 70 7C D8 48 0C 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000010C48D83DE0, 16 bytes long.
Data: <H| H > 48 7C D8 48 0C 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000010C48D79D10, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{263} normal block at 0x0000010C48D83CF0, 16 bytes long.
Data: < | H > 20 7C D8 48 0C 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000010C48D79650, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{261} normal block at 0x0000010C48D845B0, 16 bytes long.
Data: <h{ H > 68 7B D8 48 0C 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000010C48D84970, 16 bytes long.
Data: <@{ H > 40 7B D8 48 0C 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000010C48D83F70, 16 bytes long.
Data: < { H > 18 7B D8 48 0C 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x0000010C48D848D0, 16 bytes long.
Data: < z H > F0 7A D8 48 0C 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000010C48D83FC0, 16 bytes long.
Data: < z H > C8 7A D8 48 0C 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x0000010C48D84560, 16 bytes long.
Data: < z H > A0 7A D8 48 0C 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x0000010C48D84740, 16 bytes long.
Data: < & H > 20 26 D8 48 0C 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x0000010C48D82620, 40 bytes long.
Data: <@G H \ H > 40 47 D8 48 0C 01 00 00 80 5C D6 48 0C 01 00 00
{252} normal block at 0x0000010C48D846F0, 16 bytes long.
Data: < z H > 80 7A D8 48 0C 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x0000010C48D846A0, 16 bytes long.
Data: <Xz H > 58 7A D8 48 0C 01 00 00 00 00 00 00 00 00 00 00
{250} normal block at 0x0000010C48D79230, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{249} normal block at 0x0000010C48D83E80, 16 bytes long.
Data: <0z H > 30 7A D8 48 0C 01 00 00 00 00 00 00 00 00 00 00
{248} normal block at 0x0000010C48D87A30, 992 bytes long.
Data: < > H 0 H > 80 3E D8 48 0C 01 00 00 30 92 D7 48 0C 01 00 00
{84} normal block at 0x0000010C48D79830, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{83} normal block at 0x0000010C48D83F20, 16 bytes long.
Data: < $ H > D0 24 D8 48 0C 01 00 00 00 00 00 00 00 00 00 00
{82} normal block at 0x0000010C48D824D0, 40 bytes long.
Data: < ? H 0 H > 20 3F D8 48 0C 01 00 00 30 98 D7 48 0C 01 00 00
{61} normal block at 0x0000010C48D84010, 16 bytes long.
Data: < a > 80 EA 61 0E F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x0000010C48D84880, 16 bytes long.
Data: <@ a > 40 E9 61 0E F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x0000010C48D841F0, 16 bytes long.
Data: < W^ > F8 57 5E 0E F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x0000010C48D84470, 16 bytes long.
Data: < W^ > D8 57 5E 0E F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x0000010C48D84060, 16 bytes long.
Data: <P ^ > 50 04 5E 0E F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x0000010C48D786A0, 16 bytes long.
Data: <0 ^ > 30 04 5E 0E F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x0000010C48D783D0, 16 bytes long.
Data: < ^ > E0 02 5E 0E F7 7F 00 00 00 00 00 00 00 00 00 00
{54} normal block at 0x0000010C48D78380, 16 bytes long.
Data: < ^ > 10 04 5E 0E F7 7F 00 00 00 00 00 00 00 00 00 00
{53} normal block at 0x0000010C48D78290, 16 bytes long.
Data: <p ^ > 70 04 5E 0E F7 7F 00 00 00 00 00 00 00 00 00 00
{52} normal block at 0x0000010C48D78240, 16 bytes long.
Data: < \ > 18 C0 5C 0E F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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