Task 38605029
| Name | BACE_A26_A08_r0_3-QUICO_ATM_GAFF2_NAGL_BACE-1-6-RND6319_2 |
| Workunit | 31553724 |
| Created | 13 Apr 2026, 10:55:48 UTC |
| Sent | 13 Apr 2026, 10:55:52 UTC |
| Report deadline | 18 Apr 2026, 10:55:52 UTC |
| Received | 14 Apr 2026, 21:16:47 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 628087 |
| Run time | 8 hours 42 min 55 sec |
| CPU time | 7 hours 19 min 47 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 5,810.91 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 11.04 GB |
| Peak swap size | 12.86 GB |
| Peak disk usage | 3.05 GB |
Stderr output
<core_client_version>7.16.20</core_client_version>
<![CDATA[
<stderr_txt>
19:12:25 (41128): wrapper (7.9.26016): starting
19:12:25 (41128): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A26_A08_0.pdb
QB_A26_A08_0.xml
QB_A26_A08.inpcrd
QB_A26_A08_input.yaml
QB_A26_A08.pdb
QB_A26_A08.prmtop
QB_A26_A08_sys.xml
run.bat
run.sh
19:12:27 (41128): Library/usr/bin/tar.exe exited; CPU time 0.062500
19:12:27 (41128): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' ²»ÊÇÄÚ²¿»òÍⲿÃüÁҲ²»ÊÇ¿ÉÔËÐеijÌÐò
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WARNING: The script pyaml.exe is installed in 'D:\BOINCproject\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 'D:\BOINCproject\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) : {3835596} normal block at 0x0000022DCE7EFBC0, 8 bytes long.
Data: < y - > 00 00 79 CE 2D 02 00 00
..\lib\diagnostics_win.cpp(417) : {3834100} normal block at 0x0000022DD08759B0, 1080 bytes long.
Data: < > 10 16 01 00 CD CD CD CD AC 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {323} normal block at 0x0000022DCE7E31C0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
22:42:23 (40292): wrapper (7.9.26016): starting
22:42:23 (40292): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' ²»ÊÇÄÚ²¿»òÍⲿÃüÁҲ²»ÊÇ¿ÉÔËÐеijÌÐò
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×ÓĿ¼»òÎļþ D:\BOINCproject\slots\0\tmp ÒѾ­´æÔÚ¡£
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {3850276} normal block at 0x000001C28726ECA0, 8 bytes long.
Data: < > 00 00 80 87 C2 01 00 00
..\lib\diagnostics_win.cpp(417) : {3848783} normal block at 0x000001C2893166E0, 1080 bytes long.
Data: < \ > EC EC 00 00 CD CD CD CD 5C 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {323} normal block at 0x000001C287261DC0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
19:51:16 (52944): wrapper (7.9.26016): starting
19:51:16 (52944): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
'DOSKEY' ²»ÊÇÄÚ²¿»òÍⲿÃüÁҲ²»ÊÇ¿ÉÔËÐеijÌÐò
»òÅú´¦ÀíÎļþ¡£
×ÓĿ¼»òÎļþ D:\BOINCproject\slots\0\tmp ÒѾ­´æÔÚ¡£
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
05:08:20 (52944): C:/Windows/system32/cmd.exe exited; CPU time 26387.046875
05:08:20 (52944): 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: 1098011703 bytes.
Dumping objects ->
{3850364} normal block at 0x0000017F148B8EA0, 48 bytes long.
Data: <PATH=D:\BOINCpro> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F
{3850353} normal block at 0x0000017F1487C390, 32 bytes long.
Data: <HOME=D:\BOINCpro> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F
{3850342} normal block at 0x0000017F1487C810, 32 bytes long.
Data: <TMP=D:\BOINCproj> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F 6A
{3850331} normal block at 0x0000017F1487C7B0, 32 bytes long.
Data: <TEMP=D:\BOINCpro> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F
{3850320} normal block at 0x0000017F1487CAB0, 32 bytes long.
Data: <TMPDIR=D:\BOINCp> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 70
{3850289} normal block at 0x0000017F148B9220, 48 bytes long.
Data: <PATH=D:\BOINCpro> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 70 72 6F
..\api\boinc_api.cpp(309) : {3850276} normal block at 0x0000017F126BFA60, 8 bytes long.
Data: < d > 00 00 64 12 7F 01 00 00
{3848784} normal block at 0x0000017F126BF830, 8 bytes long.
Data: <P+k > 50 2B 6B 12 7F 01 00 00
..\zip\boinc_zip.cpp(122) : {323} normal block at 0x0000017F126B7470, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{308} normal block at 0x0000017F126B5BF0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{307} normal block at 0x0000017F126CB080, 16 bytes long.
Data: <8 l > 38 C1 6C 12 7F 01 00 00 00 00 00 00 00 00 00 00
{306} normal block at 0x0000017F126CB030, 16 bytes long.
Data: < l > 10 C1 6C 12 7F 01 00 00 00 00 00 00 00 00 00 00
{305} normal block at 0x0000017F126C4850, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{304} normal block at 0x0000017F126CB210, 16 bytes long.
Data: < l > E8 C0 6C 12 7F 01 00 00 00 00 00 00 00 00 00 00
{303} normal block at 0x0000017F126CB1C0, 16 bytes long.
Data: < l > C0 C0 6C 12 7F 01 00 00 00 00 00 00 00 00 00 00
{302} normal block at 0x0000017F126CB490, 16 bytes long.
Data: < l > 98 C0 6C 12 7F 01 00 00 00 00 00 00 00 00 00 00
{301} normal block at 0x0000017F126CAFE0, 16 bytes long.
Data: <p l > 70 C0 6C 12 7F 01 00 00 00 00 00 00 00 00 00 00
{300} normal block at 0x0000017F126C81C0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{299} normal block at 0x0000017F126CB3F0, 16 bytes long.
Data: < j > D8 F9 6A 12 7F 01 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000017F126C51B0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{297} normal block at 0x0000017F126CB8A0, 16 bytes long.
Data: < j > B0 F9 6A 12 7F 01 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000017F126CAEA0, 16 bytes long.
Data: < j > 88 F9 6A 12 7F 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000017F126CBA30, 16 bytes long.
Data: <` j > 60 F9 6A 12 7F 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000017F126CBDA0, 16 bytes long.
Data: <8 j > 38 F9 6A 12 7F 01 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000017F126CBAD0, 16 bytes long.
Data: < j > 10 F9 6A 12 7F 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000017F126CB440, 16 bytes long.
Data: < j > E8 F8 6A 12 7F 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x0000017F126C4FD0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{289} normal block at 0x0000017F126CBD50, 16 bytes long.
Data: < j > C0 F8 6A 12 7F 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000017F126AF8C0, 320 bytes long.
Data: <P l Ol > 50 BD 6C 12 7F 01 00 00 D0 4F 6C 12 7F 01 00 00
{287} normal block at 0x0000017F126CB760, 16 bytes long.
Data: <P l > 50 C0 6C 12 7F 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000017F126CB350, 16 bytes long.
Data: <( l > 28 C0 6C 12 7F 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000017F126C5630, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{284} normal block at 0x0000017F126CB120, 16 bytes long.
Data: < l > 00 C0 6C 12 7F 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000017F126C5570, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{282} normal block at 0x0000017F126CB6C0, 16 bytes long.
Data: <H l > 48 BF 6C 12 7F 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000017F126CBC60, 16 bytes long.
Data: < l > 20 BF 6C 12 7F 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x0000017F126CB3A0, 16 bytes long.
Data: < l > F8 BE 6C 12 7F 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000017F126CBCB0, 16 bytes long.
Data: < l > D0 BE 6C 12 7F 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000017F126CB0D0, 16 bytes long.
Data: < l > A8 BE 6C 12 7F 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000017F126CB620, 16 bytes long.
Data: < l > 80 BE 6C 12 7F 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x0000017F126CBD00, 16 bytes long.
Data: <@~l > 40 7E 6C 12 7F 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000017F126C7E40, 40 bytes long.
Data: < l > 00 BD 6C 12 7F 01 00 00 20 92 8B 14 7F 01 00 00
{273} normal block at 0x0000017F126CB670, 16 bytes long.
Data: <` l > 60 BE 6C 12 7F 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000017F126CB990, 16 bytes long.
Data: <8 l > 38 BE 6C 12 7F 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000017F126C5150, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{270} normal block at 0x0000017F126CB300, 16 bytes long.
Data: < l > 10 BE 6C 12 7F 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000017F126CBE10, 992 bytes long.
Data: < l PQl > 00 B3 6C 12 7F 01 00 00 50 51 6C 12 7F 01 00 00
{105} normal block at 0x0000017F126C4D90, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{104} normal block at 0x0000017F126C03C0, 16 bytes long.
Data: < |l > 10 7C 6C 12 7F 01 00 00 00 00 00 00 00 00 00 00
{103} normal block at 0x0000017F126C7C10, 40 bytes long.
Data: < l Ml > C0 03 6C 12 7F 01 00 00 90 4D 6C 12 7F 01 00 00
{80} normal block at 0x0000017F126BFB00, 16 bytes long.
Data: < > 80 EA EA 9B F7 7F 00 00 00 00 00 00 00 00 00 00
{79} normal block at 0x0000017F126C0280, 16 bytes long.
Data: <@ > 40 E9 EA 9B F7 7F 00 00 00 00 00 00 00 00 00 00
{78} normal block at 0x0000017F126BFF10, 16 bytes long.
Data: < W > F8 57 E7 9B F7 7F 00 00 00 00 00 00 00 00 00 00
{77} normal block at 0x0000017F126BF7E0, 16 bytes long.
Data: < W > D8 57 E7 9B F7 7F 00 00 00 00 00 00 00 00 00 00
{76} normal block at 0x0000017F126C0230, 16 bytes long.
Data: <P > 50 04 E7 9B F7 7F 00 00 00 00 00 00 00 00 00 00
{75} normal block at 0x0000017F126C0320, 16 bytes long.
Data: <0 > 30 04 E7 9B F7 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000017F126C00A0, 16 bytes long.
Data: < > E0 02 E7 9B F7 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000017F126BFD30, 16 bytes long.
Data: < > 10 04 E7 9B F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000017F126BFDD0, 16 bytes long.
Data: <p > 70 04 E7 9B F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000017F126BFEC0, 16 bytes long.
Data: < > 18 C0 E5 9B F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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