Task 38642871
| Name | shp2_A16_A13_r0_4-QUICO_ATM_GAFF2_NAGL_shp2-3-6-RND6871_1 |
| Workunit | 31588289 |
| Created | 7 May 2026, 4:47:39 UTC |
| Sent | 7 May 2026, 4:47:45 UTC |
| Report deadline | 12 May 2026, 4:47:45 UTC |
| Received | 8 May 2026, 14:35:34 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 621628 |
| Run time | 17 hours 34 min 32 sec |
| CPU time | 16 hours 51 min 7 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 42,631.93 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 870.66 MB |
| Peak swap size | 10.32 GB |
| Peak disk usage | 3.25 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
07:49:32 (91732): wrapper (7.9.26016): starting
07:49:32 (91732): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A16_A13_0.pdb
QB_A16_A13_0.xml
QB_A16_A13.inpcrd
QB_A16_A13_input.yaml
QB_A16_A13.pdb
QB_A16_A13.prmtop
QB_A16_A13_sys.xml
run.bat
run.sh
07:49:34 (91732): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:49:34 (91732): 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 'E:\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 'E:\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) : {3835386} normal block at 0x00000217C4BDFF00, 8 bytes long.
Data: < > 00 00 B8 C4 17 02 00 00
..\lib\diagnostics_win.cpp(417) : {3833968} normal block at 0x00000217C4BCE130, 1080 bytes long.
Data: <,L > 2C 4C 00 00 CD CD CD CD 90 01 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {316} normal block at 0x00000217C4BD12A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
12:53:50 (79104): wrapper (7.9.26016): starting
12:53:50 (79104): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
®¤¯ ¯ª  ¨«¨ ä ©« E:\BOINC\slots\1\tmp 㦥 áãé¥áâ¢ã¥â.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
17:35:03 (79104): C:/Windows/system32/cmd.exe exited; CPU time 16087.281250
17:35:03 (79104): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 bytes in 6 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 418411242 bytes.
Dumping objects ->
{1816} normal block at 0x0000028EEC5712F0, 48 bytes long.
Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C
{1805} normal block at 0x0000028EEC570730, 32 bytes long.
Data: <HOME=E:\BOINC\sl> 48 4F 4D 45 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C
{1794} normal block at 0x0000028EEC570250, 32 bytes long.
Data: <TMP=E:\BOINC\slo> 54 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{1783} normal block at 0x0000028EEC570CD0, 32 bytes long.
Data: <TEMP=E:\BOINC\sl> 54 45 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C
{1772} normal block at 0x0000028EEC570DF0, 32 bytes long.
Data: <TMPDIR=E:\BOINC\> 54 4D 50 44 49 52 3D 45 3A 5C 42 4F 49 4E 43 5C
{1741} normal block at 0x0000028EEC571280, 48 bytes long.
Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C
..\api\boinc_api.cpp(309) : {1727} normal block at 0x0000028EEC576CA0, 8 bytes long.
Data: < > 00 00 AF EC 8E 02 00 00
{310} normal block at 0x0000028EEC576C00, 8 bytes long.
Data: < }W > 10 7D 57 EC 8E 02 00 00
{301} normal block at 0x0000028EEC562F10, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{300} normal block at 0x0000028EEC577740, 16 bytes long.
Data: < |W > 18 7C 57 EC 8E 02 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000028EEC577150, 16 bytes long.
Data: < {W > F0 7B 57 EC 8E 02 00 00 00 00 00 00 00 00 00 00
{298} normal block at 0x0000028EEC570F70, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{297} normal block at 0x0000028EEC5771A0, 16 bytes long.
Data: < {W > C8 7B 57 EC 8E 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000028EEC5775B0, 16 bytes long.
Data: < {W > A0 7B 57 EC 8E 02 00 00 00 00 00 00 00 00 00 00
{295} normal block at 0x0000028EEC577510, 16 bytes long.
Data: <x{W > 78 7B 57 EC 8E 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000028EEC5773D0, 16 bytes long.
Data: <P{W > 50 7B 57 EC 8E 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000028EEC571590, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{292} normal block at 0x0000028EEC576FC0, 16 bytes long.
Data: < 3V > 88 33 56 EC 8E 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000028EEC570D90, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{290} normal block at 0x0000028EEC5776A0, 16 bytes long.
Data: <`3V > 60 33 56 EC 8E 02 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x0000028EEC577560, 16 bytes long.
Data: <83V > 38 33 56 EC 8E 02 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x0000028EEC5777E0, 16 bytes long.
Data: < 3V > 10 33 56 EC 8E 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000028EEC577010, 16 bytes long.
Data: < 2V > E8 32 56 EC 8E 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000028EEC576D40, 16 bytes long.
Data: < 2V > C0 32 56 EC 8E 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000028EEC576A70, 16 bytes long.
Data: < 2V > 98 32 56 EC 8E 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000028EEC570D30, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{282} normal block at 0x0000028EEC577100, 16 bytes long.
Data: <p2V > 70 32 56 EC 8E 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000028EEC563270, 320 bytes long.
Data: < qW 0 W > 00 71 57 EC 8E 02 00 00 30 0D 57 EC 8E 02 00 00
{280} normal block at 0x0000028EEC5769D0, 16 bytes long.
Data: <0{W > 30 7B 57 EC 8E 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000028EEC576BB0, 16 bytes long.
Data: < {W > 08 7B 57 EC 8E 02 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x0000028EEC570A90, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{277} normal block at 0x0000028EEC577330, 16 bytes long.
Data: < zW > E0 7A 57 EC 8E 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000028EEC570910, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{275} normal block at 0x0000028EEC577470, 16 bytes long.
Data: <(zW > 28 7A 57 EC 8E 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000028EEC576ED0, 16 bytes long.
Data: < zW > 00 7A 57 EC 8E 02 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x0000028EEC577420, 16 bytes long.
Data: < yW > D8 79 57 EC 8E 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000028EEC5774C0, 16 bytes long.
Data: < yW > B0 79 57 EC 8E 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000028EEC576CF0, 16 bytes long.
Data: < yW > 88 79 57 EC 8E 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000028EEC576B60, 16 bytes long.
Data: <`yW > 60 79 57 EC 8E 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000028EEC576AC0, 16 bytes long.
Data: <0 W > 30 18 57 EC 8E 02 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x0000028EEC571830, 40 bytes long.
Data: < jW W > C0 6A 57 EC 8E 02 00 00 80 12 57 EC 8E 02 00 00
{266} normal block at 0x0000028EEC576E30, 16 bytes long.
Data: <@yW > 40 79 57 EC 8E 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000028EEC576F70, 16 bytes long.
Data: < yW > 18 79 57 EC 8E 02 00 00 00 00 00 00 00 00 00 00
{264} normal block at 0x0000028EEC570790, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{263} normal block at 0x0000028EEC576DE0, 16 bytes long.
Data: < xW > F0 78 57 EC 8E 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000028EEC5778F0, 992 bytes long.
Data: < mW W > E0 6D 57 EC 8E 02 00 00 90 07 57 EC 8E 02 00 00
{98} normal block at 0x0000028EEC570490, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{97} normal block at 0x0000028EEC56DF90, 16 bytes long.
Data: < W > 10 12 57 EC 8E 02 00 00 00 00 00 00 00 00 00 00
{96} normal block at 0x0000028EEC571210, 40 bytes long.
Data: < V W > 90 DF 56 EC 8E 02 00 00 90 04 57 EC 8E 02 00 00
{75} normal block at 0x0000028EEC56E490, 16 bytes long.
Data: < w > 80 EA C6 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{74} normal block at 0x0000028EEC56EB20, 16 bytes long.
Data: <@ w > 40 E9 C6 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{73} normal block at 0x0000028EEC56E990, 16 bytes long.
Data: < W w > F8 57 C3 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000028EEC56DFE0, 16 bytes long.
Data: < W w > D8 57 C3 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000028EEC56E440, 16 bytes long.
Data: <P w > 50 04 C3 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000028EEC56E300, 16 bytes long.
Data: <0 w > 30 04 C3 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000028EEC56E530, 16 bytes long.
Data: < w > E0 02 C3 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000028EEC56E760, 16 bytes long.
Data: < w > 10 04 C3 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000028EEC56ED50, 16 bytes long.
Data: <p w > 70 04 C3 77 F6 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000028EEC56ECB0, 16 bytes long.
Data: < w > 18 C0 C1 77 F6 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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