Task 38623330
| Name | MCL1_A24_A14_r0_2-QUICO_ATM_OpenFF_MCL1-3-6-RND6749_0 |
| Workunit | 31573960 |
| Created | 21 Apr 2026, 10:34:49 UTC |
| Sent | 21 Apr 2026, 10:34:53 UTC |
| Report deadline | 26 Apr 2026, 10:34:53 UTC |
| Received | 22 Apr 2026, 7:43:32 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 630161 |
| Run time | 2 hours 6 min 48 sec |
| CPU time | 2 hours 6 min 48 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 44,755.99 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 459.75 MB |
| Peak swap size | 9.61 GB |
| Peak disk usage | 2.91 GB |
Stderr output
<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
06:36:19 (7364): wrapper (7.9.26016): starting
06:36:19 (7364): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A14_0.pdb
QB_A24_A14_0.xml
QB_A24_A14.inpcrd
QB_A24_A14_input.yaml
QB_A24_A14.pdb
QB_A24_A14.prmtop
QB_A24_A14_sys.xml
run.bat
run.sh
06:36:21 (7364): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:36:21 (7364): 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\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 'D:\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) : {3835114} normal block at 0x000001D24C4F4CE0, 8 bytes long.
Data: < aL > 00 00 61 4C D2 01 00 00
..\lib\diagnostics_win.cpp(417) : {3833946} normal block at 0x000001D24C5CE360, 1080 bytes long.
Data: < V > DC 56 00 00 CD CD CD CD 9C 03 00 00 00 00 00 00
..\zip\boinc_zip.cpp(122) : {305} normal block at 0x000001D24C4F2E30, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
Object dump complete.
01:00:01 (12044): wrapper (7.9.26016): starting
01:00:01 (12044): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
Detected memory leaks!
Dumping objects ->
..\api\boinc_api.cpp(309) : {1466} normal block at 0x000001EB275C45B0, 8 bytes long.
Data: < V' > 00 00 56 27 EB 01 00 00
..\lib\diagnostics_win.cpp(417) : {298} normal block at 0x000001EB275C5A40, 1080 bytes long.
Data: < ` > 18 1A 00 00 CD CD CD CD 60 01 00 00 00 00 00 00
Object dump complete.
01:38:23 (15908): wrapper (7.9.26016): starting
01:38:23 (15908): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
A subdirectory or file D:\BOINC\slots\1\tmp already exists.
Warning: importing 'simtk.openmm' is deprecated. Import 'openmm' instead.
tar: run.log: file changed as we read it
03:43:18 (15908): C:/Windows/system32/cmd.exe exited; CPU time 7608.484375
03:43:18 (15908): called boinc_finish(0)
0 bytes in 0 Free Blocks.
346 bytes in 8 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: 103237093 bytes.
Dumping objects ->
{1555} normal block at 0x00000190FC47E320, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1544} normal block at 0x00000190FC47F9B0, 32 bytes long.
Data: <HOME=D:\BOINC\sl> 48 4F 4D 45 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1533} normal block at 0x00000190FC47EF30, 32 bytes long.
Data: <TMP=D:\BOINC\slo> 54 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C 6F
{1522} normal block at 0x00000190FC47EED0, 32 bytes long.
Data: <TEMP=D:\BOINC\sl> 54 45 4D 50 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1511} normal block at 0x00000190FC47F950, 32 bytes long.
Data: <TMPDIR=D:\BOINC\> 54 4D 50 44 49 52 3D 44 3A 5C 42 4F 49 4E 43 5C
{1480} normal block at 0x00000190FC47E010, 48 bytes long.
Data: <PATH=D:\BOINC\sl> 50 41 54 48 3D 44 3A 5C 42 4F 49 4E 43 5C 73 6C
{1469} normal block at 0x00000190FC46D8A0, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
..\api\boinc_api.cpp(309) : {1466} normal block at 0x00000190FC484DD0, 8 bytes long.
Data: < m > 00 00 6D FC 90 01 00 00
{872} normal block at 0x00000190FC46D940, 85 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{299} normal block at 0x00000190FC484970, 8 bytes long.
Data: <@ZH > 40 5A 48 FC 90 01 00 00
{290} normal block at 0x00000190FC46A160, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{289} normal block at 0x00000190FC4848D0, 16 bytes long.
Data: < AH > 98 41 48 FC 90 01 00 00 00 00 00 00 00 00 00 00
{288} normal block at 0x00000190FC484C40, 16 bytes long.
Data: <pAH > 70 41 48 FC 90 01 00 00 00 00 00 00 00 00 00 00
{287} normal block at 0x00000190FC47F110, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{286} normal block at 0x00000190FC484880, 16 bytes long.
Data: <HAH > 48 41 48 FC 90 01 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x00000190FC484B00, 16 bytes long.
Data: < AH > 20 41 48 FC 90 01 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x00000190FC478B20, 16 bytes long.
Data: < @H > F8 40 48 FC 90 01 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x00000190FC478AD0, 16 bytes long.
Data: < @H > D0 40 48 FC 90 01 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x00000190FC47E2B0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{281} normal block at 0x00000190FC478A80, 16 bytes long.
Data: < F > F8 A0 46 FC 90 01 00 00 00 00 00 00 00 00 00 00
{280} normal block at 0x00000190FC47ECF0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{279} normal block at 0x00000190FC4795C0, 16 bytes long.
Data: < F > D0 A0 46 FC 90 01 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x00000190FC479430, 16 bytes long.
Data: < F > A8 A0 46 FC 90 01 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x00000190FC478DF0, 16 bytes long.
Data: < F > 80 A0 46 FC 90 01 00 00 00 00 00 00 00 00 00 00
{275} normal block at 0x00000190FC482990, 16 bytes long.
Data: <X F > 58 A0 46 FC 90 01 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x00000190FC482D50, 16 bytes long.
Data: <0 F > 30 A0 46 FC 90 01 00 00 00 00 00 00 00 00 00 00
{273} normal block at 0x00000190FC482940, 16 bytes long.
Data: < F > 08 A0 46 FC 90 01 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x00000190FC47FA70, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{271} normal block at 0x00000190FC482D00, 16 bytes long.
Data: < F > E0 9F 46 FC 90 01 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x00000190FC469FE0, 320 bytes long.
Data: < -H p G > 00 2D 48 FC 90 01 00 00 70 FA 47 FC 90 01 00 00
{269} normal block at 0x00000190FC482CB0, 16 bytes long.
Data: < @H > B0 40 48 FC 90 01 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x00000190FC482BC0, 16 bytes long.
Data: < @H > 88 40 48 FC 90 01 00 00 00 00 00 00 00 00 00 00
{267} normal block at 0x00000190FC47F4D0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{266} normal block at 0x00000190FC482850, 16 bytes long.
Data: <`@H > 60 40 48 FC 90 01 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x00000190FC47F0B0, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{264} normal block at 0x00000190FC4826C0, 16 bytes long.
Data: < ?H > A8 3F 48 FC 90 01 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x00000190FC482760, 16 bytes long.
Data: < ?H > 80 3F 48 FC 90 01 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x00000190FC482B20, 16 bytes long.
Data: <X?H > 58 3F 48 FC 90 01 00 00 00 00 00 00 00 00 00 00
{261} normal block at 0x00000190FC4827B0, 16 bytes long.
Data: <0?H > 30 3F 48 FC 90 01 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x00000190FC478990, 16 bytes long.
Data: < ?H > 08 3F 48 FC 90 01 00 00 00 00 00 00 00 00 00 00
{259} normal block at 0x00000190FC4793E0, 16 bytes long.
Data: < >H > E0 3E 48 FC 90 01 00 00 00 00 00 00 00 00 00 00
{257} normal block at 0x00000190FC479250, 16 bytes long.
Data: < G > A0 DF 47 FC 90 01 00 00 00 00 00 00 00 00 00 00
{256} normal block at 0x00000190FC47DFA0, 40 bytes long.
Data: <P G G > 50 92 47 FC 90 01 00 00 10 E0 47 FC 90 01 00 00
{255} normal block at 0x00000190FC4790C0, 16 bytes long.
Data: < >H > C0 3E 48 FC 90 01 00 00 00 00 00 00 00 00 00 00
{254} normal block at 0x00000190FC478D50, 16 bytes long.
Data: < >H > 98 3E 48 FC 90 01 00 00 00 00 00 00 00 00 00 00
{253} normal block at 0x00000190FC47F050, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{252} normal block at 0x00000190FC478940, 16 bytes long.
Data: <p>H > 70 3E 48 FC 90 01 00 00 00 00 00 00 00 00 00 00
{251} normal block at 0x00000190FC483E70, 992 bytes long.
Data: <@ G P G > 40 89 47 FC 90 01 00 00 50 F0 47 FC 90 01 00 00
{87} normal block at 0x00000190FC47F5F0, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{86} normal block at 0x00000190FC478D00, 16 bytes long.
Data: < G > F0 E0 47 FC 90 01 00 00 00 00 00 00 00 00 00 00
{85} normal block at 0x00000190FC47E0F0, 40 bytes long.
Data: < G G > 00 8D 47 FC 90 01 00 00 F0 F5 47 FC 90 01 00 00
{64} normal block at 0x00000190FC479610, 16 bytes long.
Data: < v > 80 EA E6 76 F7 7F 00 00 00 00 00 00 00 00 00 00
{63} normal block at 0x00000190FC479200, 16 bytes long.
Data: <@ v > 40 E9 E6 76 F7 7F 00 00 00 00 00 00 00 00 00 00
{62} normal block at 0x00000190FC4791B0, 16 bytes long.
Data: < W v > F8 57 E3 76 F7 7F 00 00 00 00 00 00 00 00 00 00
{61} normal block at 0x00000190FC479480, 16 bytes long.
Data: < W v > D8 57 E3 76 F7 7F 00 00 00 00 00 00 00 00 00 00
{60} normal block at 0x00000190FC478FD0, 16 bytes long.
Data: <P v > 50 04 E3 76 F7 7F 00 00 00 00 00 00 00 00 00 00
{59} normal block at 0x00000190FC479570, 16 bytes long.
Data: <0 v > 30 04 E3 76 F7 7F 00 00 00 00 00 00 00 00 00 00
{58} normal block at 0x00000190FC478F30, 16 bytes long.
Data: < v > E0 02 E3 76 F7 7F 00 00 00 00 00 00 00 00 00 00
{57} normal block at 0x00000190FC479700, 16 bytes long.
Data: < v > 10 04 E3 76 F7 7F 00 00 00 00 00 00 00 00 00 00
{56} normal block at 0x00000190FC478DA0, 16 bytes long.
Data: <p v > 70 04 E3 76 F7 7F 00 00 00 00 00 00 00 00 00 00
{55} normal block at 0x00000190FC478EE0, 16 bytes long.
Data: < v > 18 C0 E1 76 F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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