Task 38598203
| Name | MCL1_A13_A22_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-0-6-RND6657_2 |
| Workunit | 31552908 |
| Created | 8 Apr 2026, 9:04:43 UTC |
| Sent | 8 Apr 2026, 9:24:58 UTC |
| Report deadline | 13 Apr 2026, 9:24:58 UTC |
| Received | 8 Apr 2026, 13:01:23 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 633478 |
| Run time | 1 hours 40 min 51 sec |
| CPU time | 1 hours 38 min 46 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 44,614.02 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 451.61 MB |
| Peak swap size | 9.62 GB |
| Peak disk usage | 2.88 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:29:21 (14388): wrapper (7.9.26016): starting
11:29:21 (14388): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A13_A22_0.pdb
QB_A13_A22_0.xml
QB_A13_A22.inpcrd
QB_A13_A22_input.yaml
QB_A13_A22.pdb
QB_A13_A22.prmtop
QB_A13_A22_sys.xml
run.bat
run.sh
11:29:22 (14388): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:29:22 (14388): 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) : {3835197} normal block at 0x000001FBB815DC50, 8 bytes long.
Data: < W > 00 00 57 B8 FB 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833964} normal block at 0x000001FBB9E58280, 1080 bytes long.
Data: < ` L > C8 60 00 00 CD CD CD CD 4C 00 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000001FBB8156180, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
13:21:21 (15600): wrapper (7.9.26016): starting
13:21:21 (15600): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ya existe el subdirectorio o el archivo C:\ProgramData\BOINC\slots\1\tmp.
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
15:00:59 (15600): C:/Windows/system32/cmd.exe exited; CPU time 5926.953125
15:00:59 (15600): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 99674568 bytes.
Dumping objects ->
{1629} normal block at 0x0000013915AC51E0, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1618} normal block at 0x0000013915AC4FB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1607} normal block at 0x0000013915AC5020, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1596} normal block at 0x0000013915AC4ED0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1585} normal block at 0x0000013915AC4E60, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1554} normal block at 0x0000013915AB0860, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1543} normal block at 0x0000013915AAB5B0, 141 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) : {1540} normal block at 0x0000013915AC6260, 8 bytes long.
Data: < 9 > 00 00 15 16 39 01 00 00
{917} normal block at 0x0000013915AADFA0, 141 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{308} normal block at 0x0000013915AC6670, 8 bytes long.
Data: < l 9 > 90 6C AC 15 39 01 00 00
{299} normal block at 0x0000013915AB21B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x0000013915AC60D0, 16 bytes long.
Data: < k 9 > 98 6B AC 15 39 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000013915AC6080, 16 bytes long.
Data: <pk 9 > 70 6B AC 15 39 01 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000013915AC0F40, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x0000013915AC5E50, 16 bytes long.
Data: <Hk 9 > 48 6B AC 15 39 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000013915AC61C0, 16 bytes long.
Data: < k 9 > 20 6B AC 15 39 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000013915AC5EA0, 16 bytes long.
Data: < j 9 > F8 6A AC 15 39 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000013915AC6210, 16 bytes long.
Data: < j 9 > D0 6A AC 15 39 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000013915AC4DF0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x0000013915AC5E00, 16 bytes long.
Data: < 9 > F8 07 AB 15 39 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000013915AC1000, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x0000013915AC5C20, 16 bytes long.
Data: < 9 > D0 07 AB 15 39 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000013915AC6620, 16 bytes long.
Data: < 9 > A8 07 AB 15 39 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000013915AC5B80, 16 bytes long.
Data: < 9 > 80 07 AB 15 39 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000013915AC59F0, 16 bytes long.
Data: <X 9 > 58 07 AB 15 39 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000013915AC5900, 16 bytes long.
Data: <0 9 > 30 07 AB 15 39 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000013915AC5D60, 16 bytes long.
Data: < 9 > 08 07 AB 15 39 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000013915AC1360, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x0000013915AC5FE0, 16 bytes long.
Data: < 9 > E0 06 AB 15 39 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000013915AB06E0, 320 bytes long.
Data: < _ 9 ` 9 > E0 5F AC 15 39 01 00 00 60 13 AC 15 39 01 00 00
{278} normal block at 0x0000013915AC6580, 16 bytes long.
Data: < j 9 > B0 6A AC 15 39 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000013915AC5CC0, 16 bytes long.
Data: < j 9 > 88 6A AC 15 39 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000013915AC0EE0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x0000013915AC5DB0, 16 bytes long.
Data: <`j 9 > 60 6A AC 15 39 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000013915AC0E80, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x0000013915AC5EF0, 16 bytes long.
Data: < i 9 > A8 69 AC 15 39 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000013915AC5B30, 16 bytes long.
Data: < i 9 > 80 69 AC 15 39 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000013915AC63A0, 16 bytes long.
Data: <Xi 9 > 58 69 AC 15 39 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000013915AC5AE0, 16 bytes long.
Data: <0i 9 > 30 69 AC 15 39 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000013915AC5A90, 16 bytes long.
Data: < i 9 > 08 69 AC 15 39 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000013915AC6170, 16 bytes long.
Data: < h 9 > E0 68 AC 15 39 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000013915AC62B0, 16 bytes long.
Data: < R 9 > C0 52 AC 15 39 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000013915AC52C0, 40 bytes long.
Data: < b 9 ` 9 > B0 62 AC 15 39 01 00 00 60 08 AB 15 39 01 00 00
{264} normal block at 0x0000013915AC6530, 16 bytes long.
Data: < h 9 > C0 68 AC 15 39 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000013915AC6030, 16 bytes long.
Data: < h 9 > 98 68 AC 15 39 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000013915AC1C00, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x0000013915AC5F90, 16 bytes long.
Data: <ph 9 > 70 68 AC 15 39 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000013915AC6870, 992 bytes long.
Data: < _ 9 9 > 90 5F AC 15 39 01 00 00 00 1C AC 15 39 01 00 00
{96} normal block at 0x0000013915AC1840, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x0000013915ABD7B0, 16 bytes long.
Data: < 9 > 20 C7 AA 15 39 01 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x0000013915AAC720, 40 bytes long.
Data: < 9 @ 9 > B0 D7 AB 15 39 01 00 00 40 18 AC 15 39 01 00 00
{73} normal block at 0x0000013915ABD620, 16 bytes long.
Data: < U > 80 EA 55 A8 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000013915ABE020, 16 bytes long.
Data: <@ U > 40 E9 55 A8 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000013915ABD670, 16 bytes long.
Data: < WR > F8 57 52 A8 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000013915ABD9E0, 16 bytes long.
Data: < WR > D8 57 52 A8 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000013915ABD710, 16 bytes long.
Data: <P R > 50 04 52 A8 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000013915ABDA30, 16 bytes long.
Data: <0 R > 30 04 52 A8 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000013915ABD4E0, 16 bytes long.
Data: < R > E0 02 52 A8 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000013915ABD580, 16 bytes long.
Data: < R > 10 04 52 A8 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000013915ABD260, 16 bytes long.
Data: <p R > 70 04 52 A8 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000013915ABD490, 16 bytes long.
Data: < P > 18 C0 50 A8 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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