Task 38598619
| Name | MCL1_A38_A24_r0_1-QUICO_ATM_GAFF2_NAGL_MCL1-1-6-RND6622_2 |
| Workunit | 31553728 |
| Created | 8 Apr 2026, 10:43:25 UTC |
| Sent | 8 Apr 2026, 10:43:51 UTC |
| Report deadline | 13 Apr 2026, 10:43:51 UTC |
| Received | 10 Apr 2026, 22:04:24 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 617107 |
| Run time | 7 hours 33 min 43 sec |
| CPU time | 7 hours 1 min 13 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 12,353.61 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 494.84 MB |
| Peak swap size | 8.04 GB |
| Peak disk usage | 3.57 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
21:32:17 (32396): wrapper (7.9.26016): starting
21:32:17 (32396): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A38_A24_0.pdb
QB_A38_A24_0.xml
QB_A38_A24.inpcrd
QB_A38_A24_input.yaml
QB_A38_A24.pdb
QB_A38_A24.prmtop
QB_A38_A24_sys.xml
run.bat
run.sh
21:32:18 (32396): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:32:18 (32396): 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) : {3835399} normal block at 0x000002881ADEDE30, 8 bytes long.
Data: < > 00 00 D9 1A 88 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x000002881AE1D7A0, 1080 bytes long.
Data: <` $ > 60 8B 00 00 CD CD CD CD 24 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002881ADE28A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
05:00:00 (30456): wrapper (7.9.26016): starting
05:00:00 (30456): 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) : {1745} normal block at 0x00000127F9786280, 8 bytes long.
Data: < u ' > 00 00 75 F9 27 01 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x00000127F97867B0, 1080 bytes long.
Data: <H > 48 A0 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
22:38:22 (24644): wrapper (7.9.26016): starting
22:38:22 (24644): 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) : {1745} normal block at 0x0000023303ED6D50, 8 bytes long.
Data: < * 3 > 00 00 2A 04 33 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000023303ED7730, 1080 bytes long.
Data: <Lb > 4C 62 00 00 CD CD CD CD A8 01 00 00 00 00 00 00
Object dump complete.
05:00:00 (13316): wrapper (7.9.26016): starting
05:00:00 (13316): 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) : {1745} normal block at 0x0000024FCD976AE0, 8 bytes long.
Data: < O > 00 00 EA CD 4F 02 00 00
..\lib\diagnostics_win.cpp(417) : {304} normal block at 0x0000024FCD977420, 1080 bytes long.
Data: < > E0 94 00 00 CD CD CD CD AC 01 00 00 00 00 00 00
Object dump complete.
16:12:15 (14124): wrapper (7.9.26016): starting
16:12:15 (14124): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
18:03:51 (14124): C:/Windows/system32/cmd.exe exited; CPU time 6195.515625
18:03:51 (14124): 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: 112953364 bytes.
Dumping objects ->
{1833} normal block at 0x0000027426E54890, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1822} normal block at 0x0000027426E54EB0, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1811} normal block at 0x0000027426E549E0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1800} normal block at 0x0000027426E54D60, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1789} normal block at 0x0000027426E54C80, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1758} normal block at 0x0000027426E40790, 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) : {1745} normal block at 0x0000027426E56220, 8 bytes long.
Data: < K't > 00 00 4B 27 74 02 00 00
{305} normal block at 0x0000027426E561D0, 8 bytes long.
Data: < g &t > A0 67 E5 26 74 02 00 00
{296} normal block at 0x0000027426E422B0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{295} normal block at 0x0000027426E56040, 16 bytes long.
Data: < f &t > A8 66 E5 26 74 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000027426E55FF0, 16 bytes long.
Data: < f &t > 80 66 E5 26 74 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000027426E50CB0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{292} normal block at 0x0000027426E555F0, 16 bytes long.
Data: <Xf &t > 58 66 E5 26 74 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000027426E55B90, 16 bytes long.
Data: <0f &t > 30 66 E5 26 74 02 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000027426E55FA0, 16 bytes long.
Data: < f &t > 08 66 E5 26 74 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000027426E55B40, 16 bytes long.
Data: < e &t > E0 65 E5 26 74 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000027426E54E40, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{287} normal block at 0x0000027426E55F50, 16 bytes long.
Data: <h) &t > 68 29 E4 26 74 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000027426E51370, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{285} normal block at 0x0000027426E55F00, 16 bytes long.
Data: <@) &t > 40 29 E4 26 74 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000027426E55C80, 16 bytes long.
Data: < ) &t > 18 29 E4 26 74 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000027426E55550, 16 bytes long.
Data: < ( &t > F0 28 E4 26 74 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000027426E55460, 16 bytes long.
Data: < ( &t > C8 28 E4 26 74 02 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000027426E55EB0, 16 bytes long.
Data: < ( &t > A0 28 E4 26 74 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000027426E55DC0, 16 bytes long.
Data: <x( &t > 78 28 E4 26 74 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000027426E50950, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{277} normal block at 0x0000027426E56180, 16 bytes long.
Data: <P( &t > 50 28 E4 26 74 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000027426E42850, 320 bytes long.
Data: < a &t P &t > 80 61 E5 26 74 02 00 00 50 09 E5 26 74 02 00 00
{275} normal block at 0x0000027426E56090, 16 bytes long.
Data: < e &t > C0 65 E5 26 74 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000027426E55820, 16 bytes long.
Data: < e &t > 98 65 E5 26 74 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000027426E51310, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{272} normal block at 0x0000027426E55AF0, 16 bytes long.
Data: <pe &t > 70 65 E5 26 74 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000027426E516D0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{270} normal block at 0x0000027426E555A0, 16 bytes long.
Data: < d &t > B8 64 E5 26 74 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000027426E55500, 16 bytes long.
Data: < d &t > 90 64 E5 26 74 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000027426E55A50, 16 bytes long.
Data: <hd &t > 68 64 E5 26 74 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000027426E55870, 16 bytes long.
Data: <@d &t > 40 64 E5 26 74 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000027426E559B0, 16 bytes long.
Data: < d &t > 18 64 E5 26 74 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000027426E55D20, 16 bytes long.
Data: < c &t > F0 63 E5 26 74 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000027426E55A00, 16 bytes long.
Data: < L &t > F0 4C E5 26 74 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000027426E54CF0, 40 bytes long.
Data: < Z &t &t > 00 5A E5 26 74 02 00 00 90 07 E4 26 74 02 00 00
{261} normal block at 0x0000027426E554B0, 16 bytes long.
Data: < c &t > D0 63 E5 26 74 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000027426E55CD0, 16 bytes long.
Data: < c &t > A8 63 E5 26 74 02 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x0000027426E50B90, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{258} normal block at 0x0000027426E558C0, 16 bytes long.
Data: < c &t > 80 63 E5 26 74 02 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x0000027426E56380, 992 bytes long.
Data: < X &t &t > C0 58 E5 26 74 02 00 00 90 0B E5 26 74 02 00 00
{93} normal block at 0x0000027426E50E90, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{92} normal block at 0x0000027426E4DAB0, 16 bytes long.
Data: < M &t > D0 4D E5 26 74 02 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x0000027426E54DD0, 40 bytes long.
Data: < &t &t > B0 DA E4 26 74 02 00 00 90 0E E5 26 74 02 00 00
{70} normal block at 0x0000027426E4D1F0, 16 bytes long.
Data: < > 80 EA C2 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000027426E4D740, 16 bytes long.
Data: <@ > 40 E9 C2 B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000027426E4DE70, 16 bytes long.
Data: < W > F8 57 BF B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000027426E4D510, 16 bytes long.
Data: < W > D8 57 BF B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000027426E4D290, 16 bytes long.
Data: <P > 50 04 BF B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000027426E4D1A0, 16 bytes long.
Data: <0 > 30 04 BF B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000027426E4D330, 16 bytes long.
Data: < > E0 02 BF B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x0000027426E4D920, 16 bytes long.
Data: < > 10 04 BF B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x0000027426E4D6F0, 16 bytes long.
Data: <p > 70 04 BF B7 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x0000027426E4D060, 16 bytes long.
Data: < > 18 C0 BD B7 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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