Task 38619340

Name p38_2_A02_A06_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-2-6-RND5237_0
Workunit 31570715
Created 18 Apr 2026, 21:05:28 UTC
Sent 18 Apr 2026, 21:05:34 UTC
Report deadline 23 Apr 2026, 21:05:34 UTC
Received 19 Apr 2026, 13:43:21 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648946
Run time 3 hours 44 min 9 sec
CPU time 3 hours 42 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,877.51 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 677.16 MB
Peak swap size 5.44 GB
Peak disk usage 4.18 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
03:34:13 (24984): wrapper (7.9.26016): starting
03:34:13 (24984): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A06_0.pdb
QB_A02_A06_0.xml
QB_A02_A06.inpcrd
QB_A02_A06_input.yaml
QB_A02_A06.pdb
QB_A02_A06.prmtop
QB_A02_A06_sys.xml
run.bat
run.sh
03:34:14 (24984): Library/usr/bin/tar.exe exited; CPU time 0.000000
03:34:14 (24984): 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
07:17:45 (24984): C:/Windows/system32/cmd.exe exited; CPU time 13372.812500
07:17:45 (24984): 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: 239730615 bytes.
Dumping objects ->
{3835315} normal block at 0x000001657BD51730, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835304} normal block at 0x000001657A165060, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x000001657A1653E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835282} normal block at 0x000001657A165450, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835271} normal block at 0x000001657A164FF0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835240} normal block at 0x000001657BDC7960, 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) : {3835227} normal block at 0x000001657A15D760, 8 bytes long.
 Data: <   ze   > 00 00 12 7A 65 01 00 00 
{3833963} normal block at 0x000001657A15DE90, 8 bytes long.
 Data: <p&#217; ze   > 70 D9 14 7A 65 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000001657A151090, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001657A152750, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000001657A166810, 16 bytes long.
 Data: <xn ze           > 78 6E 16 7A 65 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001657A165CD0, 16 bytes long.
 Data: <Pn ze           > 50 6E 16 7A 65 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001657A15F870, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000001657A166A40, 16 bytes long.
 Data: <(n ze           > 28 6E 16 7A 65 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001657A165C80, 16 bytes long.
 Data: < n ze           > 00 6E 16 7A 65 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001657A166720, 16 bytes long.
 Data: <&#216;m ze           > D8 6D 16 7A 65 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001657A166090, 16 bytes long.
 Data: <&#176;m ze           > B0 6D 16 7A 65 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001657A1655A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000001657A166450, 16 bytes long.
 Data: <H&#252; ze           > 48 FC 14 7A 65 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001657A160290, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000001657A1666D0, 16 bytes long.
 Data: < &#252; ze           > 20 FC 14 7A 65 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001657A166400, 16 bytes long.
 Data: <&#248;&#251; ze           > F8 FB 14 7A 65 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001657A165BE0, 16 bytes long.
 Data: <&#208;&#251; ze           > D0 FB 14 7A 65 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001657A166AE0, 16 bytes long.
 Data: <&#168;&#251; ze           > A8 FB 14 7A 65 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001657A165FA0, 16 bytes long.
 Data: < &#251; ze           > 80 FB 14 7A 65 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001657A166130, 16 bytes long.
 Data: <X&#251; ze           > 58 FB 14 7A 65 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001657A160110, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000001657A166770, 16 bytes long.
 Data: <0&#251; ze           > 30 FB 14 7A 65 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001657A14FB30, 320 bytes long.
 Data: <pg ze      ze   > 70 67 16 7A 65 01 00 00 10 01 16 7A 65 01 00 00 
{277} normal block at 0x000001657A165EB0, 16 bytes long.
 Data: < m ze           > 90 6D 16 7A 65 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001657A1667C0, 16 bytes long.
 Data: <hm ze           > 68 6D 16 7A 65 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001657A15FB70, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000001657A165F50, 16 bytes long.
 Data: <@m ze           > 40 6D 16 7A 65 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001657A160530, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000001657A166040, 16 bytes long.
 Data: < l ze           > 88 6C 16 7A 65 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001657A1669A0, 16 bytes long.
 Data: <`l ze           > 60 6C 16 7A 65 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001657A1664A0, 16 bytes long.
 Data: <8l ze           > 38 6C 16 7A 65 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001657A1664F0, 16 bytes long.
 Data: < l ze           > 10 6C 16 7A 65 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001657A166540, 16 bytes long.
 Data: <&#232;k ze           > E8 6B 16 7A 65 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001657A166950, 16 bytes long.
 Data: <&#192;k ze           > C0 6B 16 7A 65 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001657A1669F0, 16 bytes long.
 Data: <0U ze           > 30 55 16 7A 65 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001657A165530, 40 bytes long.
 Data: <&#240;i ze   `y&#220;{e   > F0 69 16 7A 65 01 00 00 60 79 DC 7B 65 01 00 00 
{263} normal block at 0x000001657A165FF0, 16 bytes long.
 Data: <&#160;k ze           > A0 6B 16 7A 65 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001657A165E60, 16 bytes long.
 Data: <xk ze           > 78 6B 16 7A 65 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001657A15FC30, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000001657A165D20, 16 bytes long.
 Data: <Pk ze           > 50 6B 16 7A 65 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001657A166B50, 992 bytes long.
 Data: < ] ze   0&#252; ze   > 20 5D 16 7A 65 01 00 00 30 FC 15 7A 65 01 00 00 
{95} normal block at 0x000001657A160470, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000001657A15DC10, 16 bytes long.
 Data: <   ze           > 00 05 15 7A 65 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000001657A150500, 40 bytes long.
 Data: < &#220; ze   p  ze   > 10 DC 15 7A 65 01 00 00 70 04 16 7A 65 01 00 00 
{72} normal block at 0x000001657A15D620, 16 bytes long.
 Data: < &#234;2 &#246;           > 80 EA 32 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001657A15E4D0, 16 bytes long.
 Data: <@&#233;2 &#246;           > 40 E9 32 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001657A15E390, 16 bytes long.
 Data: <&#248;W/ &#246;           > F8 57 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001657A15E340, 16 bytes long.
 Data: <&#216;W/ &#246;           > D8 57 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001657A15DD00, 16 bytes long.
 Data: <P / &#246;           > 50 04 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001657A15DF80, 16 bytes long.
 Data: <0 / &#246;           > 30 04 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001657A15D8F0, 16 bytes long.
 Data: <&#224; / &#246;           > E0 02 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001657A15D6C0, 16 bytes long.
 Data: <  / &#246;           > 10 04 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001657A15D9E0, 16 bytes long.
 Data: <p / &#246;           > 70 04 2F 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001657A15DDA0, 16 bytes long.
 Data: < &#192;- &#246;           > 18 C0 2D 06 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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