Task 38639753
| Name | tnks2_A07_A09_r0_1-QUICO_ATM_OpenFF23_NAGL_tnks2-4-6-RND5569_0 |
| Workunit | 31587256 |
| Created | 1 May 2026, 0:46:25 UTC |
| Sent | 1 May 2026, 0:46:42 UTC |
| Report deadline | 6 May 2026, 0:46:42 UTC |
| Received | 1 May 2026, 6:49:21 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 641051 |
| Run time | 2 hours 29 min 31 sec |
| CPU time | 2 hours 29 min 31 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 53,462.00 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 533.47 MB |
| Peak swap size | 12.75 GB |
| Peak disk usage | 2.96 GB |
Stderr output
<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
00:01:14 (25320): wrapper (7.9.26016): starting
00:01:14 (25320): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A07_A09_0.pdb
QB_A07_A09_0.xml
QB_A07_A09.inpcrd
QB_A07_A09_input.yaml
QB_A07_A09.pdb
QB_A07_A09.prmtop
QB_A07_A09_sys.xml
run.bat
run.sh
00:01:15 (25320): Library/usr/bin/tar.exe exited; CPU time 0.000000
00:01:16 (25320): 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\32\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\32\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) : {3835107} normal block at 0x0000018C6ED3C520, 8 bytes long.
Data: < n > 00 00 B9 6E 8C 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833958} normal block at 0x0000018C70F710A0, 1080 bytes long.
Data: <tm > 74 6D 00 00 CD CD CD CD AC 02 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000018C6ED305A0, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
00:53:47 (680): wrapper (7.9.26016): starting
00:53:47 (680): 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\32\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
02:47:40 (680): C:/Windows/system32/cmd.exe exited; CPU time 7009.437500
02:47:40 (680): 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: 128912465 bytes.
Dumping objects ->
{1541} normal block at 0x000001837CB14240, 48 bytes long.
Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1530} normal block at 0x000001837CB14470, 48 bytes long.
Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1519} normal block at 0x000001837CB140F0, 48 bytes long.
Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61
{1508} normal block at 0x000001837CB142B0, 48 bytes long.
Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44
{1497} normal block at 0x000001837CB14390, 48 bytes long.
Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61
{1466} normal block at 0x000001837CB00AD0, 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) : {1453} normal block at 0x000001837CB14FD0, 8 bytes long.
Data: < | > 00 00 A8 7C 83 01 00 00
{305} normal block at 0x000001837CB15A20, 8 bytes long.
Data: < ^ | > B0 5E B1 7C 83 01 00 00
{296} normal block at 0x000001837CB07C00, 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 0x000001837CB159D0, 16 bytes long.
Data: < ] | > B8 5D B1 7C 83 01 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x000001837CB15070, 16 bytes long.
Data: < ] | > 90 5D B1 7C 83 01 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x000001837CB10990, 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 0x000001837CB14F80, 16 bytes long.
Data: <h] | > 68 5D B1 7C 83 01 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x000001837CB15020, 16 bytes long.
Data: <@] | > 40 5D B1 7C 83 01 00 00 00 00 00 00 00 00 00 00
{290} normal block at 0x000001837CB15390, 16 bytes long.
Data: < ] | > 18 5D B1 7C 83 01 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x000001837CB14F30, 16 bytes long.
Data: < \ | > F0 5C B1 7C 83 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x000001837CB141D0, 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 0x000001837CB15980, 16 bytes long.
Data: <( | > 28 EB AF 7C 83 01 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x000001837CB107B0, 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 0x000001837CB14DF0, 16 bytes long.
Data: < | > 00 EB AF 7C 83 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x000001837CB15340, 16 bytes long.
Data: < | > D8 EA AF 7C 83 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x000001837CB14CB0, 16 bytes long.
Data: < | > B0 EA AF 7C 83 01 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x000001837CB15930, 16 bytes long.
Data: < | > 88 EA AF 7C 83 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x000001837CB15890, 16 bytes long.
Data: <` | > 60 EA AF 7C 83 01 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x000001837CB14DA0, 16 bytes long.
Data: <8 | > 38 EA AF 7C 83 01 00 00 00 00 00 00 00 00 00 00
{278} normal block at 0x000001837CB10450, 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 0x000001837CB157A0, 16 bytes long.
Data: < | > 10 EA AF 7C 83 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x000001837CAFEA10, 320 bytes long.
Data: < W | P | > A0 57 B1 7C 83 01 00 00 50 04 B1 7C 83 01 00 00
{275} normal block at 0x000001837CB150C0, 16 bytes long.
Data: < \ | > D0 5C B1 7C 83 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x000001837CB153E0, 16 bytes long.
Data: < \ | > A8 5C B1 7C 83 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x000001837CB10BD0, 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 0x000001837CB15840, 16 bytes long.
Data: < \ | > 80 5C B1 7C 83 01 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x000001837CB10090, 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 0x000001837CB155C0, 16 bytes long.
Data: < [ | > C8 5B B1 7C 83 01 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x000001837CB15750, 16 bytes long.
Data: < [ | > A0 5B B1 7C 83 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x000001837CB15480, 16 bytes long.
Data: <x[ | > 78 5B B1 7C 83 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x000001837CB14C60, 16 bytes long.
Data: <P[ | > 50 5B B1 7C 83 01 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x000001837CB15570, 16 bytes long.
Data: <([ | > 28 5B B1 7C 83 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x000001837CB15700, 16 bytes long.
Data: < [ | > 00 5B B1 7C 83 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x000001837CB156B0, 16 bytes long.
Data: < @ | > 80 40 B1 7C 83 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x000001837CB14080, 40 bytes long.
Data: < V | | > B0 56 B1 7C 83 01 00 00 D0 0A B0 7C 83 01 00 00
{261} normal block at 0x000001837CB157F0, 16 bytes long.
Data: < Z | > E0 5A B1 7C 83 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x000001837CB158E0, 16 bytes long.
Data: < Z | > B8 5A B1 7C 83 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x000001837CB103F0, 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 0x000001837CB15520, 16 bytes long.
Data: < Z | > 90 5A B1 7C 83 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x000001837CB15A90, 992 bytes long.
Data: < U | | > 20 55 B1 7C 83 01 00 00 F0 03 B1 7C 83 01 00 00
{93} normal block at 0x000001837CB10AB0, 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 0x000001837CB0C9D0, 16 bytes long.
Data: < | > E0 C0 AF 7C 83 01 00 00 00 00 00 00 00 00 00 00
{91} normal block at 0x000001837CAFC0E0, 40 bytes long.
Data: < | | > D0 C9 B0 7C 83 01 00 00 B0 0A B1 7C 83 01 00 00
{70} normal block at 0x000001837CB0C930, 16 bytes long.
Data: < ) > 80 EA 29 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x000001837CB0D2E0, 16 bytes long.
Data: <@ ) > 40 E9 29 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x000001837CB0C840, 16 bytes long.
Data: < W& > F8 57 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x000001837CB0C980, 16 bytes long.
Data: < W& > D8 57 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x000001837CB0CB10, 16 bytes long.
Data: <P & > 50 04 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x000001837CB0C610, 16 bytes long.
Data: <0 & > 30 04 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x000001837CB0CE80, 16 bytes long.
Data: < & > E0 02 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x000001837CB0D290, 16 bytes long.
Data: < & > 10 04 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x000001837CB0D240, 16 bytes long.
Data: <p & > 70 04 26 EE F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x000001837CB0CF70, 16 bytes long.
Data: < $ > 18 C0 24 EE F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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