Task 38608288

Name p38_A24_A11_r0_3-QUICO_ATM_OpenFF_p38-0-6-RND2754_1
Workunit 31561561
Created 14 Apr 2026, 15:23:46 UTC
Sent 14 Apr 2026, 15:29:54 UTC
Report deadline 19 Apr 2026, 15:29:54 UTC
Received 15 Apr 2026, 1:01:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651883
Run time 9 hours 31 min 16 sec
CPU time 8 hours 34 min 4 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 14,907.64 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 720.89 MB
Peak swap size 18.99 GB
Peak disk usage 3.01 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
17:30:34 (15148): wrapper (7.9.26016): starting
17:30:34 (15148): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A11_0.pdb
QB_A24_A11_0.xml
QB_A24_A11.inpcrd
QB_A24_A11_input.yaml
QB_A24_A11.pdb
QB_A24_A11.prmtop
QB_A24_A11_sys.xml
run.bat
run.sh
17:30:36 (15148): Library/usr/bin/tar.exe exited; CPU time 0.015625
17:30:36 (15148): 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\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 'C:\ProgramData\BOINC\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.
tar: run.log: file changed as we read it
03:01:08 (15148): C:/Windows/system32/cmd.exe exited; CPU time 30844.546875
03:01:08 (15148): 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: 192081515 bytes.
Dumping objects ->
{3835202} normal block at 0x000000000267C960, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835191} normal block at 0x0000000000584A80, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x00000000005847E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835169} normal block at 0x0000000000584770, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835158} normal block at 0x0000000000584620, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835127} normal block at 0x00000000026C9C80, 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) : {3835114} normal block at 0x000000000057CF10, 8 bytes long.
 Data: <  U     > 00 00 55 00 00 00 00 00 
{3833953} normal block at 0x000000000057D9B0, 8 bytes long.
 Data: < :r     > 10 3A 72 02 00 00 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x0000000000570990, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000000000571F90, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000000000585830, 16 bytes long.
 Data: <8dX             > 38 64 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000000000585C90, 16 bytes long.
 Data: < dX             > 10 64 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000000000581220, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000000000585560, 16 bytes long.
 Data: <&#232;cX             > E8 63 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000000000585790, 16 bytes long.
 Data: <&#192;cX             > C0 63 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000000000586000, 16 bytes long.
 Data: < cX             > 98 63 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000000000585C40, 16 bytes long.
 Data: <pcX             > 70 63 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000000000584C40, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x0000000000585740, 16 bytes long.
 Data: <&#216; W             > D8 05 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000000005812E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000000000585FB0, 16 bytes long.
 Data: <&#176; W             > B0 05 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000000005856F0, 16 bytes long.
 Data: <  W             > 88 05 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000000000585970, 16 bytes long.
 Data: <` W             > 60 05 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000000000585E70, 16 bytes long.
 Data: <8 W             > 38 05 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000000005856A0, 16 bytes long.
 Data: <  W             > 10 05 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000000000585E20, 16 bytes long.
 Data: <&#232; W             > E8 04 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000000000580E60, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x0000000000585420, 16 bytes long.
 Data: <&#192; W             > C0 04 57 00 00 00 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000000005704C0, 320 bytes long.
 Data: < TX     ` X     > 20 54 58 00 00 00 00 00 60 0E 58 00 00 00 00 00 
{272} normal block at 0x00000000005853D0, 16 bytes long.
 Data: <PcX             > 50 63 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000000000585330, 16 bytes long.
 Data: <(cX             > 28 63 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000000000580DA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000000000585F10, 16 bytes long.
 Data: < cX             > 00 63 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000000000580740, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000000000585CE0, 16 bytes long.
 Data: <HbX             > 48 62 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000000000585DD0, 16 bytes long.
 Data: < bX             > 20 62 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000000005857E0, 16 bytes long.
 Data: <&#248;aX             > F8 61 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000000000585F60, 16 bytes long.
 Data: <&#208;aX             > D0 61 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000000005851A0, 16 bytes long.
 Data: <&#168;aX             > A8 61 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000000005855B0, 16 bytes long.
 Data: < aX             > 80 61 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000000000585D30, 16 bytes long.
 Data: <&#160;IX             > A0 49 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000000005849A0, 40 bytes long.
 Data: <0]X      &#156;l     > 30 5D 58 00 00 00 00 00 80 9C 6C 02 00 00 00 00 
{258} normal block at 0x0000000000585150, 16 bytes long.
 Data: <`aX             > 60 61 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000000000585EC0, 16 bytes long.
 Data: <8aX             > 38 61 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000000000580A40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000000000585BF0, 16 bytes long.
 Data: < aX             > 10 61 58 00 00 00 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000000000586110, 992 bytes long.
 Data: <&#240;[X     @ X     > F0 5B 58 00 00 00 00 00 40 0A 58 00 00 00 00 00 
{90} normal block at 0x0000000000581400, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000000000057DDC0, 16 bytes long.
 Data: <&#208;&#196;V             > D0 C4 56 00 00 00 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000000000056C4D0, 40 bytes long.
 Data: <&#192;&#221;W       X     > C0 DD 57 00 00 00 00 00 00 14 58 00 00 00 00 00 
{67} normal block at 0x000000000057D910, 16 bytes long.
 Data: < &#234;s9&#246;           > 80 EA 73 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000000000057DAA0, 16 bytes long.
 Data: <@&#233;s9&#246;           > 40 E9 73 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000000000057DD70, 16 bytes long.
 Data: <&#248;Wp9&#246;           > F8 57 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000000000057D410, 16 bytes long.
 Data: <&#216;Wp9&#246;           > D8 57 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000000000057D690, 16 bytes long.
 Data: <P p9&#246;           > 50 04 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000000000057DA00, 16 bytes long.
 Data: <0 p9&#246;           > 30 04 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000000000057DB40, 16 bytes long.
 Data: <&#224; p9&#246;           > E0 02 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000000000057D1E0, 16 bytes long.
 Data: <  p9&#246;           > 10 04 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000000000057D370, 16 bytes long.
 Data: <p p9&#246;           > 70 04 70 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000000000057DCD0, 16 bytes long.
 Data: < &#192;n9&#246;           > 18 C0 6E 39 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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