Task 38602855
| Name | MCL1_A35_A29_r0_4-QUICO_ATM_GAFF2_NAGL_MCL1-4-6-RND6674_1 |
| Workunit | 31556449 |
| Created | 10 Apr 2026, 8:12:27 UTC |
| Sent | 10 Apr 2026, 8:12:33 UTC |
| Report deadline | 15 Apr 2026, 8:12:33 UTC |
| Received | 10 Apr 2026, 16:11:39 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 641444 |
| Run time | 2 hours 46 min 59 sec |
| CPU time | 2 hours 29 min 18 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 29,506.13 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 489.77 MB |
| Peak swap size | 5.09 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
12:23:37 (10356): wrapper (7.9.26016): starting
12:23:37 (10356): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A35_A29_0.pdb
QB_A35_A29_0.xml
QB_A35_A29.inpcrd
QB_A35_A29_input.yaml
QB_A35_A29.pdb
QB_A35_A29.prmtop
QB_A35_A29_sys.xml
run.bat
run.sh
12:23:38 (10356): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:23:38 (10356): 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 'D:\Boinc\slots\13\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 'D:\Boinc\slots\13\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) : {3835411} normal block at 0x0000020C3F02DD10, 8 bytes long.
Data: < f? > 00 00 66 3F 0C 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833966} normal block at 0x0000020C3F01D9A0, 1080 bytes long.
Data: < 7 > 8C 37 00 00 CD CD CD CD A4 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x0000020C3F020ED0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
15:16:50 (26296): wrapper (7.9.26016): starting
15:16:50 (26296): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "D:\Boinc\slots\13\tmp" existiert bereits.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1753} normal block at 0x000001E375D76210, 8 bytes long.
Data: < $v > 00 00 24 76 E3 01 00 00
..\lib\diagnostics_win.cpp(417) : {308} normal block at 0x000001E375D76B00, 1080 bytes long.
Data: < k > F8 6B 00 00 CD CD CD CD B0 01 00 00 00 00 00 00
Object dump complete.
15:21:38 (31508): wrapper (7.9.26016): starting
15:21:38 (31508): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Ein Unterverzeichnis oder eine Datei mit dem Namen "D:\Boinc\slots\13\tmp" existiert bereits.
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
18:07:13 (31508): C:/Windows/system32/cmd.exe exited; CPU time 8958.687500
18:07:13 (31508): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 183075879 bytes.
Dumping objects ->
{1841} normal block at 0x000001BFE97B10F0, 48 bytes long.
Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C
{1830} normal block at 0x000001BFE97AFD90, 32 bytes long.
Data: <HOME=D:\Boinc\sl> 48 4F 4D 45 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C
{1819} normal block at 0x000001BFE97AF3D0, 32 bytes long.
Data: <TMP=D:\Boinc\slo> 54 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C 6F
{1808} normal block at 0x000001BFE97AFEB0, 32 bytes long.
Data: <TEMP=D:\Boinc\sl> 54 45 4D 50 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C
{1797} normal block at 0x000001BFE97AFD30, 32 bytes long.
Data: <TMPDIR=D:\Boinc\> 54 4D 50 44 49 52 3D 44 3A 5C 42 6F 69 6E 63 5C
{1766} normal block at 0x000001BFE97B0F30, 48 bytes long.
Data: <PATH=D:\Boinc\sl> 50 41 54 48 3D 44 3A 5C 42 6F 69 6E 63 5C 73 6C
..\api\boinc_api.cpp(309) : {1753} normal block at 0x000001BFE97B5E80, 8 bytes long.
Data: < > 00 00 AC E9 BF 01 00 00
{309} normal block at 0x000001BFE97B5890, 8 bytes long.
Data: < g{ > C0 67 7B E9 BF 01 00 00
{300} normal block at 0x000001BFE979EC80, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{299} normal block at 0x000001BFE97B5D40, 16 bytes long.
Data: < f{ > C8 66 7B E9 BF 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x000001BFE97B61A0, 16 bytes long.
Data: < f{ > A0 66 7B E9 BF 01 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x000001BFE97AF7F0, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{296} normal block at 0x000001BFE97B5B60, 16 bytes long.
Data: <xf{ > 78 66 7B E9 BF 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x000001BFE97B53E0, 16 bytes long.
Data: <Pf{ > 50 66 7B E9 BF 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001BFE97B5E30, 16 bytes long.
Data: <(f{ > 28 66 7B E9 BF 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001BFE97B5570, 16 bytes long.
Data: < f{ > 00 66 7B E9 BF 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x000001BFE97B0C90, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{291} normal block at 0x000001BFE97B5840, 16 bytes long.
Data: <X z > 58 03 7A E9 BF 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001BFE97AFC10, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{289} normal block at 0x000001BFE97B5C00, 16 bytes long.
Data: <0 z > 30 03 7A E9 BF 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x000001BFE97B56B0, 16 bytes long.
Data: < z > 08 03 7A E9 BF 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001BFE97B6100, 16 bytes long.
Data: < z > E0 02 7A E9 BF 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x000001BFE97B5CF0, 16 bytes long.
Data: < z > B8 02 7A E9 BF 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x000001BFE97B5520, 16 bytes long.
Data: < z > 90 02 7A E9 BF 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001BFE97B5BB0, 16 bytes long.
Data: <h z > 68 02 7A E9 BF 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001BFE97AFF70, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{281} normal block at 0x000001BFE97B5B10, 16 bytes long.
Data: <@ z > 40 02 7A E9 BF 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001BFE97A0240, 320 bytes long.
Data: < [{ p z > 10 5B 7B E9 BF 01 00 00 70 FF 7A E9 BF 01 00 00
{279} normal block at 0x000001BFE97B6150, 16 bytes long.
Data: < e{ > E0 65 7B E9 BF 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001BFE97B57F0, 16 bytes long.
Data: < e{ > B8 65 7B E9 BF 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x000001BFE97AF970, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{276} normal block at 0x000001BFE97B57A0, 16 bytes long.
Data: < e{ > 90 65 7B E9 BF 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x000001BFE97AF370, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{274} normal block at 0x000001BFE97B5980, 16 bytes long.
Data: < d{ > D8 64 7B E9 BF 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001BFE97B5930, 16 bytes long.
Data: < d{ > B0 64 7B E9 BF 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x000001BFE97B5660, 16 bytes long.
Data: < d{ > 88 64 7B E9 BF 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001BFE97B54D0, 16 bytes long.
Data: <`d{ > 60 64 7B E9 BF 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x000001BFE97B5610, 16 bytes long.
Data: <8d{ > 38 64 7B E9 BF 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001BFE97B62E0, 16 bytes long.
Data: < d{ > 10 64 7B E9 BF 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001BFE97B5480, 16 bytes long.
Data: < { > 00 0D 7B E9 BF 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001BFE97B0D00, 40 bytes long.
Data: < T{ 0 { > 80 54 7B E9 BF 01 00 00 30 0F 7B E9 BF 01 00 00
{265} normal block at 0x000001BFE97B60B0, 16 bytes long.
Data: < c{ > F0 63 7B E9 BF 01 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x000001BFE97B5CA0, 16 bytes long.
Data: < c{ > C8 63 7B E9 BF 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001BFE97AF730, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{262} normal block at 0x000001BFE97B6010, 16 bytes long.
Data: < c{ > A0 63 7B E9 BF 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x000001BFE97B63A0, 992 bytes long.
Data: < `{ 0 z > 10 60 7B E9 BF 01 00 00 30 F7 7A E9 BF 01 00 00
{97} normal block at 0x000001BFE97AF250, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{96} normal block at 0x000001BFE97AD730, 16 bytes long.
Data: <@ { > 40 12 7B E9 BF 01 00 00 00 00 00 00 00 00 00 00
{95} normal block at 0x000001BFE97B1240, 40 bytes long.
Data: <0 z P z > 30 D7 7A E9 BF 01 00 00 50 F2 7A E9 BF 01 00 00
{74} normal block at 0x000001BFE97AD9B0, 16 bytes long.
Data: < c > 80 EA 83 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x000001BFE97AD320, 16 bytes long.
Data: <@ c > 40 E9 83 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x000001BFE97ACF60, 16 bytes long.
Data: < W c > F8 57 80 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x000001BFE97AD5F0, 16 bytes long.
Data: < W c > D8 57 80 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x000001BFE97AD280, 16 bytes long.
Data: <P c > 50 04 80 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001BFE97AD870, 16 bytes long.
Data: <0 c > 30 04 80 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001BFE97AD1E0, 16 bytes long.
Data: < c > E0 02 80 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001BFE97AD690, 16 bytes long.
Data: < c > 10 04 80 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001BFE97ADC80, 16 bytes long.
Data: <p c > 70 04 80 63 F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001BFE97AD820, 16 bytes long.
Data: < ~c > 18 C0 7E 63 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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