Task 38600254
| Name | MCL1_A15_A13_r0_3-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND3417_0 |
| Workunit | 31555008 |
| Created | 9 Apr 2026, 1:43:37 UTC |
| Sent | 9 Apr 2026, 1:43:43 UTC |
| Report deadline | 14 Apr 2026, 1:43:43 UTC |
| Received | 10 Apr 2026, 1:43:24 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 597315 |
| Run time | 4 hours 1 min 53 sec |
| CPU time | 3 hours 22 min 37 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 19,415.40 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 514.68 MB |
| Peak swap size | 5.02 GB |
| Peak disk usage | 2.92 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
01:18:49 (6340): wrapper (7.9.26016): starting
01:18:49 (6340): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A15_A13_0.pdb
QB_A15_A13_0.xml
QB_A15_A13.inpcrd
QB_A15_A13_input.yaml
QB_A15_A13.pdb
QB_A15_A13.prmtop
QB_A15_A13_sys.xml
run.bat
run.sh
01:18:50 (6340): Library/usr/bin/tar.exe exited; CPU time 0.000000
01:18:50 (6340): 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) : {3835208} normal block at 0x000001DE7D44D9F0, 8 bytes long.
Data: < A} > 00 00 41 7D DE 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833960} normal block at 0x000001DE7D52EB80, 1080 bytes long.
Data: < & H > EC 26 00 00 CD CD CD CD 48 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {312} normal block at 0x000001DE7D440AE0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
18:09:14 (2792): wrapper (7.9.26016): starting
18:09:14 (2792): 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.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1553} normal block at 0x0000021BB1C05850, 8 bytes long.
Data: < > 00 00 0E B2 1B 02 00 00
..\lib\diagnostics_win.cpp(417) : {305} normal block at 0x0000021BB1C06B90, 1080 bytes long.
Data: <T" > 54 22 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
21:13:17 (15316): wrapper (7.9.26016): starting
21:13:17 (15316): 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
21:40:59 (15316): C:/Windows/system32/cmd.exe exited; CPU time 1432.093750
21:40:59 (15316): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 24674428 bytes.
Dumping objects ->
{1642} normal block at 0x000001484AD84F30, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1631} normal block at 0x000001484AD850F0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1620} normal block at 0x000001484AD85080, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1609} normal block at 0x000001484AD84FA0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1598} normal block at 0x000001484AD85400, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1567} normal block at 0x000001484AD708D0, 64 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1556} normal block at 0x000001484AD80BA0, 102 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) : {1553} normal block at 0x000001484AD85A30, 8 bytes long.
Data: < KH > 00 00 17 4B 48 01 00 00
{923} normal block at 0x000001484AD6D3B0, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{306} normal block at 0x000001484AD86520, 8 bytes long.
Data: < k JH > 90 6B D8 4A 48 01 00 00
{297} normal block at 0x000001484AD71DC0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{296} normal block at 0x000001484AD86110, 16 bytes long.
Data: < j JH > 98 6A D8 4A 48 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001484AD860C0, 16 bytes long.
Data: <pj JH > 70 6A D8 4A 48 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001484AD80EE0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{293} normal block at 0x000001484AD86070, 16 bytes long.
Data: <Hj JH > 48 6A D8 4A 48 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001484AD859E0, 16 bytes long.
Data: < j JH > 20 6A D8 4A 48 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001484AD865C0, 16 bytes long.
Data: < i JH > F8 69 D8 4A 48 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001484AD858A0, 16 bytes long.
Data: < i JH > D0 69 D8 4A 48 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001484AD84DE0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{288} normal block at 0x000001484AD86570, 16 bytes long.
Data: < JH > A8 F3 D6 4A 48 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001484AD818A0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{286} normal block at 0x000001484AD86020, 16 bytes long.
Data: < JH > 80 F3 D6 4A 48 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001484AD85FD0, 16 bytes long.
Data: <X JH > 58 F3 D6 4A 48 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001484AD858F0, 16 bytes long.
Data: <0 JH > 30 F3 D6 4A 48 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001484AD85DF0, 16 bytes long.
Data: < JH > 08 F3 D6 4A 48 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001484AD86700, 16 bytes long.
Data: < JH > E0 F2 D6 4A 48 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001484AD86610, 16 bytes long.
Data: < JH > B8 F2 D6 4A 48 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001484AD812A0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{278} normal block at 0x000001484AD85AD0, 16 bytes long.
Data: < JH > 90 F2 D6 4A 48 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001484AD6F290, 320 bytes long.
Data: < Z JH JH > D0 5A D8 4A 48 01 00 00 A0 12 D8 4A 48 01 00 00
{276} normal block at 0x000001484AD85DA0, 16 bytes long.
Data: < i JH > B0 69 D8 4A 48 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001484AD86340, 16 bytes long.
Data: < i JH > 88 69 D8 4A 48 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001484AD81720, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{273} normal block at 0x000001484AD86250, 16 bytes long.
Data: <`i JH > 60 69 D8 4A 48 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001484AD80D00, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{271} normal block at 0x000001484AD85F80, 16 bytes long.
Data: < h JH > A8 68 D8 4A 48 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001484AD862F0, 16 bytes long.
Data: < h JH > 80 68 D8 4A 48 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001484AD86200, 16 bytes long.
Data: <Xh JH > 58 68 D8 4A 48 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001484AD85BC0, 16 bytes long.
Data: <0h JH > 30 68 D8 4A 48 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001484AD85D00, 16 bytes long.
Data: < h JH > 08 68 D8 4A 48 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001484AD85F30, 16 bytes long.
Data: < g JH > E0 67 D8 4A 48 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001484AD85D50, 16 bytes long.
Data: <pM JH > 70 4D D8 4A 48 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001484AD84D70, 40 bytes long.
Data: <P] JH JH > 50 5D D8 4A 48 01 00 00 D0 08 D7 4A 48 01 00 00
{262} normal block at 0x000001484AD866B0, 16 bytes long.
Data: < g JH > C0 67 D8 4A 48 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001484AD85B70, 16 bytes long.
Data: < g JH > 98 67 D8 4A 48 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001484AD81000, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{259} normal block at 0x000001484AD85A80, 16 bytes long.
Data: <pg JH > 70 67 D8 4A 48 01 00 00 00 00 00 00 00 00 00 00
{258} normal block at 0x000001484AD86770, 992 bytes long.
Data: < Z JH JH > 80 5A D8 4A 48 01 00 00 00 10 D8 4A 48 01 00 00
{94} normal block at 0x000001484AD81BA0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{93} normal block at 0x000001484AD7D880, 16 bytes long.
Data: <@ JH > 40 E6 D6 4A 48 01 00 00 00 00 00 00 00 00 00 00
{92} normal block at 0x000001484AD6E640, 40 bytes long.
Data: < JH JH > 80 D8 D7 4A 48 01 00 00 A0 1B D8 4A 48 01 00 00
{71} normal block at 0x000001484AD7DD30, 16 bytes long.
Data: < 7Q > 80 EA 37 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001484AD7D650, 16 bytes long.
Data: <@ 7Q > 40 E9 37 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001484AD7DB50, 16 bytes long.
Data: < W4Q > F8 57 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001484AD7D9C0, 16 bytes long.
Data: < W4Q > D8 57 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001484AD7D5B0, 16 bytes long.
Data: <P 4Q > 50 04 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001484AD7E140, 16 bytes long.
Data: <0 4Q > 30 04 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001484AD7E050, 16 bytes long.
Data: < 4Q > E0 02 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001484AD7D560, 16 bytes long.
Data: < 4Q > 10 04 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001484AD7D240, 16 bytes long.
Data: <p 4Q > 70 04 34 51 F6 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001484AD7DCE0, 16 bytes long.
Data: < 2Q > 18 C0 32 51 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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