Task 38637487
| Name | p38_3_A27_A26_r0_5-QUICO_ATM_OpenFF_NAGL_p38_3-1-6-RND9726_0 |
| Workunit | 31585486 |
| Created | 29 Apr 2026, 16:50:43 UTC |
| Sent | 29 Apr 2026, 16:50:55 UTC |
| Report deadline | 4 May 2026, 16:50:55 UTC |
| Received | 29 Apr 2026, 23:22:47 UTC |
| Server state | Over |
| Outcome | Success |
| Client state | Done |
| Exit status | 0 (0x00000000) |
| Computer ID | 652297 |
| Run time | 6 hours 31 min 52 sec |
| CPU time | 6 hours 33 min 38 sec |
| Validate state | Valid |
| Credit | 750,000.00 |
| Device peak FLOPS | 16,498.09 GFLOPS |
| Application version | ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121) windows_x86_64 |
| Peak working set size | 666.99 MB |
| Peak swap size | 6.92 GB |
| Peak disk usage | 3.09 GB |
Stderr output
<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
00:52:42 (62560): wrapper (7.9.26016): starting
00:52:42 (62560): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A26_0.pdb
QB_A27_A26_0.xml
QB_A27_A26.inpcrd
QB_A27_A26_input.yaml
QB_A27_A26.pdb
QB_A27_A26.prmtop
QB_A27_A26_sys.xml
run.bat
run.sh
00:52:43 (62560): Library/usr/bin/tar.exe exited; CPU time 0.015625
00:52:43 (62560): 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:\ProgramData\BOINC\slots\2\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:\ProgramData\BOINC\slots\2\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.
tar: run.log: file changed as we read it
07:22:05 (62560): C:/Windows/system32/cmd.exe exited; CPU time 23618.531250
07:22:05 (62560): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 320221083 bytes.
Dumping objects ->
{3835329} normal block at 0x0000026B96BDD960, 48 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835318} normal block at 0x0000026B96BDD490, 48 bytes long.
Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835307} normal block at 0x0000026B96BDD420, 48 bytes long.
Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61
{3835296} normal block at 0x0000026B96BDDC70, 48 bytes long.
Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835285} normal block at 0x0000026B96BDDE30, 48 bytes long.
Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61
{3835254} normal block at 0x0000026B9880D550, 64 bytes long.
Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44
{3835243} normal block at 0x0000026B98822510, 102 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) : {3835240} normal block at 0x0000026B96BAE2A0, 8 bytes long.
Data: < ÿ–k > 00 00 FF 96 6B 02 00 00
{3834589} normal block at 0x0000026B98822F60, 102 bytes long.
Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65
{3833965} normal block at 0x0000026B96BAE250, 8 bytes long.
Data: <à‘»–k > E0 91 BB 96 6B 02 00 00
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000026B96BA6B60, 260 bytes long.
Data: < > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00
{299} normal block at 0x0000026B96BA58A0, 80 bytes long.
Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C
{298} normal block at 0x0000026B96BB9EB0, 16 bytes long.
Data: <(°»–k > 28 B0 BB 96 6B 02 00 00 00 00 00 00 00 00 00 00
{297} normal block at 0x0000026B96BBA540, 16 bytes long.
Data: < °»–k > 00 B0 BB 96 6B 02 00 00 00 00 00 00 00 00 00 00
{296} normal block at 0x0000026B96BB4110, 32 bytes long.
Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D
{295} normal block at 0x0000026B96BB9E60, 16 bytes long.
Data: <د»–k > D8 AF BB 96 6B 02 00 00 00 00 00 00 00 00 00 00
{294} normal block at 0x0000026B96BB9A50, 16 bytes long.
Data: <°¯»–k > B0 AF BB 96 6B 02 00 00 00 00 00 00 00 00 00 00
{293} normal block at 0x0000026B96BB9A00, 16 bytes long.
Data: < ¯»–k > 88 AF BB 96 6B 02 00 00 00 00 00 00 00 00 00 00
{292} normal block at 0x0000026B96BBA4A0, 16 bytes long.
Data: <`¯»–k > 60 AF BB 96 6B 02 00 00 00 00 00 00 00 00 00 00
{291} normal block at 0x0000026B96BB57A0, 48 bytes long.
Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F
{290} normal block at 0x0000026B96BBA2C0, 16 bytes long.
Data: <xbº–k > 78 62 BA 96 6B 02 00 00 00 00 00 00 00 00 00 00
{289} normal block at 0x0000026B96BB45F0, 32 bytes long.
Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69
{288} normal block at 0x0000026B96BB9D20, 16 bytes long.
Data: <Pbº–k > 50 62 BA 96 6B 02 00 00 00 00 00 00 00 00 00 00
{286} normal block at 0x0000026B96BB9960, 16 bytes long.
Data: <(bº–k > 28 62 BA 96 6B 02 00 00 00 00 00 00 00 00 00 00
{285} normal block at 0x0000026B96BB9910, 16 bytes long.
Data: < bº–k > 00 62 BA 96 6B 02 00 00 00 00 00 00 00 00 00 00
{284} normal block at 0x0000026B96BB9E10, 16 bytes long.
Data: <Øaº–k > D8 61 BA 96 6B 02 00 00 00 00 00 00 00 00 00 00
{283} normal block at 0x0000026B96BBA090, 16 bytes long.
Data: <°aº–k > B0 61 BA 96 6B 02 00 00 00 00 00 00 00 00 00 00
{282} normal block at 0x0000026B96BB9CD0, 16 bytes long.
Data: < aº–k > 88 61 BA 96 6B 02 00 00 00 00 00 00 00 00 00 00
{281} normal block at 0x0000026B96BB44D0, 32 bytes long.
Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55
{280} normal block at 0x0000026B96BBA720, 16 bytes long.
Data: <`aº–k > 60 61 BA 96 6B 02 00 00 00 00 00 00 00 00 00 00
{279} normal block at 0x0000026B96BA6160, 320 bytes long.
Data: < §»–k ÐD»–k > 20 A7 BB 96 6B 02 00 00 D0 44 BB 96 6B 02 00 00
{278} normal block at 0x0000026B96BBA270, 16 bytes long.
Data: <@¯»–k > 40 AF BB 96 6B 02 00 00 00 00 00 00 00 00 00 00
{277} normal block at 0x0000026B96BBA5E0, 16 bytes long.
Data: < ¯»–k > 18 AF BB 96 6B 02 00 00 00 00 00 00 00 00 00 00
{276} normal block at 0x0000026B96BB3CF0, 32 bytes long.
Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65
{275} normal block at 0x0000026B96BB9DC0, 16 bytes long.
Data: <ð®»–k > F0 AE BB 96 6B 02 00 00 00 00 00 00 00 00 00 00
{274} normal block at 0x0000026B96BB4230, 32 bytes long.
Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62
{273} normal block at 0x0000026B96BBA130, 16 bytes long.
Data: <8®»–k > 38 AE BB 96 6B 02 00 00 00 00 00 00 00 00 00 00
{272} normal block at 0x0000026B96BBA180, 16 bytes long.
Data: < ®»–k > 10 AE BB 96 6B 02 00 00 00 00 00 00 00 00 00 00
{271} normal block at 0x0000026B96BBA040, 16 bytes long.
Data: <è­»–k > E8 AD BB 96 6B 02 00 00 00 00 00 00 00 00 00 00
{270} normal block at 0x0000026B96BB9C80, 16 bytes long.
Data: <À­»–k > C0 AD BB 96 6B 02 00 00 00 00 00 00 00 00 00 00
{269} normal block at 0x0000026B96BB9F50, 16 bytes long.
Data: < ­»–k > 98 AD BB 96 6B 02 00 00 00 00 00 00 00 00 00 00
{268} normal block at 0x0000026B96BBA450, 16 bytes long.
Data: <p­»–k > 70 AD BB 96 6B 02 00 00 00 00 00 00 00 00 00 00
{266} normal block at 0x0000026B96BB9BE0, 16 bytes long.
Data: <ÀV»–k > C0 56 BB 96 6B 02 00 00 00 00 00 00 00 00 00 00
{265} normal block at 0x0000026B96BB56C0, 40 bytes long.
Data: <à›»–k PÕ k > E0 9B BB 96 6B 02 00 00 50 D5 80 98 6B 02 00 00
{264} normal block at 0x0000026B96BB98C0, 16 bytes long.
Data: <P­»–k > 50 AD BB 96 6B 02 00 00 00 00 00 00 00 00 00 00
{263} normal block at 0x0000026B96BBA400, 16 bytes long.
Data: <(­»–k > 28 AD BB 96 6B 02 00 00 00 00 00 00 00 00 00 00
{262} normal block at 0x0000026B96BB49B0, 32 bytes long.
Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F
{261} normal block at 0x0000026B96BBA3B0, 16 bytes long.
Data: < ­»–k > 00 AD BB 96 6B 02 00 00 00 00 00 00 00 00 00 00
{260} normal block at 0x0000026B96BBAD00, 992 bytes long.
Data: <°£»–k °I»–k > B0 A3 BB 96 6B 02 00 00 B0 49 BB 96 6B 02 00 00
{96} normal block at 0x0000026B96BB4950, 32 bytes long.
Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F
{95} normal block at 0x0000026B96BAE7A0, 16 bytes long.
Data: < [»–k > 90 5B BB 96 6B 02 00 00 00 00 00 00 00 00 00 00
{94} normal block at 0x0000026B96BB5B90, 40 bytes long.
Data: < çº–k PI»–k > A0 E7 BA 96 6B 02 00 00 50 49 BB 96 6B 02 00 00
{73} normal block at 0x0000026B96BADF30, 16 bytes long.
Data: < êôZ÷ > 80 EA F4 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{72} normal block at 0x0000026B96BAE200, 16 bytes long.
Data: <@éôZ÷ > 40 E9 F4 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{71} normal block at 0x0000026B96BADC10, 16 bytes long.
Data: <øWñZ÷ > F8 57 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{70} normal block at 0x0000026B96BAE2F0, 16 bytes long.
Data: <ØWñZ÷ > D8 57 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{69} normal block at 0x0000026B96BAE020, 16 bytes long.
Data: <P ñZ÷ > 50 04 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{68} normal block at 0x0000026B96BAE6B0, 16 bytes long.
Data: <0 ñZ÷ > 30 04 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{67} normal block at 0x0000026B96BADFD0, 16 bytes long.
Data: <à ñZ÷ > E0 02 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{66} normal block at 0x0000026B96BAE9D0, 16 bytes long.
Data: < ñZ÷ > 10 04 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{65} normal block at 0x0000026B96BAE610, 16 bytes long.
Data: <p ñZ÷ > 70 04 F1 5A F7 7F 00 00 00 00 00 00 00 00 00 00
{64} normal block at 0x0000026B96BAE930, 16 bytes long.
Data: < ÀïZ÷ > 18 C0 EF 5A F7 7F 00 00 00 00 00 00 00 00 00 00
Object dump complete.
</stderr_txt>
]]>
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