Task 38598463
| Name | p38_A04_A14_r0_3-QUICO_ATM_GAFF2_NAGL_p38-0-6-RND1016_7 |
| Workunit | 31553084 |
| Created | 8 Apr 2026, 9:56:11 UTC |
| Sent | 8 Apr 2026, 9:57:28 UTC |
| Report deadline | 13 Apr 2026, 9:57:28 UTC |
| Received | 8 Apr 2026, 18:52:42 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 650109 |
| Run time | 3 hours 57 min 38 sec |
| CPU time | 3 hours 57 min 38 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 109,329.43 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 695.24 MB |
| Peak swap size | 19.26 GB |
| Peak disk usage | 3.04 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:49:41 (22136): wrapper (7.9.26016): starting
17:49:41 (22136): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A14_0.pdb
QB_A04_A14_0.xml
QB_A04_A14.inpcrd
QB_A04_A14_input.yaml
QB_A04_A14.pdb
QB_A04_A14.prmtop
QB_A04_A14_sys.xml
run.bat
run.sh
17:49:42 (22136): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:49:42 (22136): 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\1\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\1\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) : {3835249} normal block at 0x00000198D9B72CB0, 8 bytes long.
Data: < > 00 00 A7 D9 98 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833956} normal block at 0x00000198D9B989A0, 1080 bytes long.
Data: < } H > 18 7D 00 00 CD CD CD CD 48 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000198D9B72F70, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
20:51:34 (25792): wrapper (7.9.26016): starting
20:51:34 (25792): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
00:25:30 (22160): wrapper (7.9.26016): starting
00:25:30 (22160): 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\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
01:52:20 (22160): C:/Windows/system32/cmd.exe exited; CPU time 5840.875000
01:52:20 (22160): 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: 67351624 bytes.
Dumping objects ->
{1684} normal block at 0x00000158DF3FDD60, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1673} normal block at 0x00000158DF3FDF90, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1662} normal block at 0x00000158DF3FDBA0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1651} normal block at 0x00000158DF3FDCF0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1640} normal block at 0x00000158DF3FE150, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1609} normal block at 0x00000158DF3E7080, 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) : {1596} normal block at 0x00000158DF3F76E0, 8 bytes long.
Data: < 8 X > 00 00 38 DF 58 01 00 00
{304} normal block at 0x00000158DF3F7140, 8 bytes long.
Data: <`<@ X > 60 3C 40 DF 58 01 00 00
{295} normal block at 0x00000158DF3EABF0, 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 0x00000158DF3F7500, 16 bytes long.
Data: < 3@ X > C8 33 40 DF 58 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x00000158DF3F7460, 16 bytes long.
Data: < 3@ X > A0 33 40 DF 58 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x00000158DF3FC6A0, 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 0x00000158DF3F7410, 16 bytes long.
Data: <x3@ X > 78 33 40 DF 58 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x00000158DF3F7CD0, 16 bytes long.
Data: <P3@ X > 50 33 40 DF 58 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x00000158DF3F72D0, 16 bytes long.
Data: <(3@ X > 28 33 40 DF 58 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000158DF3F7B40, 16 bytes long.
Data: < 3@ X > 00 33 40 DF 58 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000158DF3FDB30, 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 0x00000158DF3F7370, 16 bytes long.
Data: <h > X > 68 CF 3E DF 58 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000158DF3FC880, 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 0x00000158DF3F7960, 16 bytes long.
Data: <@ > X > 40 CF 3E DF 58 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000158DF3F7280, 16 bytes long.
Data: < > X > 18 CF 3E DF 58 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x00000158DF3F7780, 16 bytes long.
Data: < > X > F0 CE 3E DF 58 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000158DF3F7730, 16 bytes long.
Data: < > X > C8 CE 3E DF 58 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x00000158DF4014A0, 16 bytes long.
Data: < > X > A0 CE 3E DF 58 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x00000158DF401BD0, 16 bytes long.
Data: <x > X > 78 CE 3E DF 58 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000158DF3FCAC0, 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 0x00000158DF401AE0, 16 bytes long.
Data: <P > X > 50 CE 3E DF 58 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000158DF3ECE50, 320 bytes long.
Data: < @ X ? X > E0 1A 40 DF 58 01 00 00 C0 CA 3F DF 58 01 00 00
{274} normal block at 0x00000158DF401B30, 16 bytes long.
Data: < 2@ X > E0 32 40 DF 58 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000158DF401680, 16 bytes long.
Data: < 2@ X > B8 32 40 DF 58 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000158DF3FC0A0, 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 0x00000158DF401630, 16 bytes long.
Data: < 2@ X > 90 32 40 DF 58 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000158DF3FC340, 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 0x00000158DF401540, 16 bytes long.
Data: < 1@ X > D8 31 40 DF 58 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000158DF401A90, 16 bytes long.
Data: < 1@ X > B0 31 40 DF 58 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000158DF4014F0, 16 bytes long.
Data: < 1@ X > 88 31 40 DF 58 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x00000158DF401A40, 16 bytes long.
Data: <`1@ X > 60 31 40 DF 58 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000158DF4015E0, 16 bytes long.
Data: <81@ X > 38 31 40 DF 58 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x00000158DF401950, 16 bytes long.
Data: < 1@ X > 10 31 40 DF 58 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000158DF401770, 16 bytes long.
Data: < ? X > 10 DC 3F DF 58 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000158DF3FDC10, 40 bytes long.
Data: <p @ X p> X > 70 17 40 DF 58 01 00 00 80 70 3E DF 58 01 00 00
{260} normal block at 0x00000158DF401900, 16 bytes long.
Data: < 0@ X > F0 30 40 DF 58 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000158DF4016D0, 16 bytes long.
Data: < 0@ X > C8 30 40 DF 58 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x00000158DF3FCB20, 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 0x00000158DF4019A0, 16 bytes long.
Data: < 0@ X > A0 30 40 DF 58 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000158DF4030A0, 992 bytes long.
Data: < @ X ? X > A0 19 40 DF 58 01 00 00 20 CB 3F DF 58 01 00 00
{92} normal block at 0x00000158DF3FBF80, 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 0x00000158DF3F70F0, 16 bytes long.
Data: < ? X > E0 E0 3F DF 58 01 00 00 00 00 00 00 00 00 00 00
{90} normal block at 0x00000158DF3FE0E0, 40 bytes long.
Data: < p? X ? X > F0 70 3F DF 58 01 00 00 80 BF 3F DF 58 01 00 00
{69} normal block at 0x00000158DF3F7C30, 16 bytes long.
Data: < > 80 EA B8 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x00000158DF3F7050, 16 bytes long.
Data: <@ > 40 E9 B8 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x00000158DF3F79B0, 16 bytes long.
Data: < W > F8 57 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x00000158DF3F7E60, 16 bytes long.
Data: < W > D8 57 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x00000158DF3F75A0, 16 bytes long.
Data: <P > 50 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x00000158DF3F7320, 16 bytes long.
Data: <0 > 30 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000158DF3F78C0, 16 bytes long.
Data: < > E0 02 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000158DF3F7D70, 16 bytes long.
Data: < > 10 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000158DF3F7EB0, 16 bytes long.
Data: <p > 70 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000158DF3F7A50, 16 bytes long.
Data: < > 18 C0 B3 C0 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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