Task 38611894

Name p38_A08_A10_r0_2-QUICO_ATM_OpenFF_p38-1-6-RND2309_2
Workunit 31563715
Created 16 Apr 2026, 0:40:21 UTC
Sent 16 Apr 2026, 0:40:23 UTC
Report deadline 21 Apr 2026, 0:40:23 UTC
Received 16 Apr 2026, 8:32:50 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 163955
Run time 3 hours 19 min 54 sec
CPU time 3 hours 15 min 5 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 15,720.45 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 732.89 MB
Peak swap size 8.45 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
07:13:05 (3660): wrapper (7.9.26016): starting
07:13:05 (3660): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A10_0.pdb
QB_A08_A10_0.xml
QB_A08_A10.inpcrd
QB_A08_A10_input.yaml
QB_A08_A10.pdb
QB_A08_A10.prmtop
QB_A08_A10_sys.xml
run.bat
run.sh
07:13:06 (3660): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:13:06 (3660): 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 'G:\PROGRAM1\BOINC\DATA\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 'G:\PROGRAM1\BOINC\DATA\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
10:32:25 (3660): C:/Windows/system32/cmd.exe exited; CPU time 11705.843750
10:32:25 (3660): 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: 196337949 bytes.
Dumping objects ->
{3835280} normal block at 0x000002514552D490, 48 bytes long.
 Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835269} normal block at 0x000002514552CB60, 48 bytes long.
 Data: <HOME=G:\PROGRAM1> 48 4F 4D 45 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835258} normal block at 0x00000251436E5190, 48 bytes long.
 Data: <TMP=G:\PROGRAM1\> 54 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 5C 
{3835247} normal block at 0x00000251436E4FD0, 48 bytes long.
 Data: <TEMP=G:\PROGRAM1> 54 45 4D 50 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835236} normal block at 0x00000251436E4E80, 48 bytes long.
 Data: <TMPDIR=G:\PROGRA> 54 4D 50 44 49 52 3D 47 3A 5C 50 52 4F 47 52 41 
{3835205} normal block at 0x00000251455755E0, 64 bytes long.
 Data: <PATH=G:\PROGRAM1> 50 41 54 48 3D 47 3A 5C 50 52 4F 47 52 41 4D 31 
{3835194} normal block at 0x000002514558F420, 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) : {3835191} normal block at 0x00000251436DDAF0, 8 bytes long.
 Data: <  &#185;CQ   > 00 00 B9 43 51 02 00 00 
{3834568} normal block at 0x000002514558E7C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x00000251436DDDC0, 8 bytes long.
 Data: <&#160;F]EQ   > A0 46 5D 45 51 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000251436D0C50, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000251436D1F10, 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 0x00000251436E6120, 16 bytes long.
 Data: <xmnCQ           > 78 6D 6E 43 51 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000251436E5AE0, 16 bytes long.
 Data: <PmnCQ           > 50 6D 6E 43 51 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000251436DFC60, 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 0x00000251436E5A90, 16 bytes long.
 Data: <(mnCQ           > 28 6D 6E 43 51 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000251436E5D10, 16 bytes long.
 Data: < mnCQ           > 00 6D 6E 43 51 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000251436E5F40, 16 bytes long.
 Data: <&#216;lnCQ           > D8 6C 6E 43 51 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000251436E6850, 16 bytes long.
 Data: <&#176;lnCQ           > B0 6C 6E 43 51 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000251436E5430, 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 0x00000251436E65D0, 16 bytes long.
 Data: <&#248;&#244;lCQ           > F8 F4 6C 43 51 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000251436DFC00, 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 0x00000251436E63A0, 16 bytes long.
 Data: <&#208;&#244;lCQ           > D0 F4 6C 43 51 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000251436E67B0, 16 bytes long.
 Data: <&#168;&#244;lCQ           > A8 F4 6C 43 51 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000251436E6710, 16 bytes long.
 Data: < &#244;lCQ           > 80 F4 6C 43 51 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000251436E5CC0, 16 bytes long.
 Data: <X&#244;lCQ           > 58 F4 6C 43 51 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000251436E6300, 16 bytes long.
 Data: <0&#244;lCQ           > 30 F4 6C 43 51 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000251436E6080, 16 bytes long.
 Data: < &#244;lCQ           > 08 F4 6C 43 51 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000251436DF660, 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 0x00000251436E62B0, 16 bytes long.
 Data: <&#224;&#243;lCQ           > E0 F3 6C 43 51 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000251436CF3E0, 320 bytes long.
 Data: <&#176;bnCQ   `&#246;mCQ   > B0 62 6E 43 51 02 00 00 60 F6 6D 43 51 02 00 00 
{277} normal block at 0x00000251436E69E0, 16 bytes long.
 Data: < lnCQ           > 90 6C 6E 43 51 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000251436E6940, 16 bytes long.
 Data: <hlnCQ           > 68 6C 6E 43 51 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000251436DFBA0, 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 0x00000251436E6260, 16 bytes long.
 Data: <@lnCQ           > 40 6C 6E 43 51 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000251436DFAE0, 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 0x00000251436E6580, 16 bytes long.
 Data: < knCQ           > 88 6B 6E 43 51 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000251436E6990, 16 bytes long.
 Data: <`knCQ           > 60 6B 6E 43 51 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000251436E6800, 16 bytes long.
 Data: <8knCQ           > 38 6B 6E 43 51 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000251436E6210, 16 bytes long.
 Data: < knCQ           > 10 6B 6E 43 51 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000251436E6530, 16 bytes long.
 Data: <&#232;jnCQ           > E8 6A 6E 43 51 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000251436E5DB0, 16 bytes long.
 Data: <&#192;jnCQ           > C0 6A 6E 43 51 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000251436E66C0, 16 bytes long.
 Data: <&#240;NnCQ           > F0 4E 6E 43 51 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000251436E4EF0, 40 bytes long.
 Data: <&#192;fnCQ   &#224;UWEQ   > C0 66 6E 43 51 02 00 00 E0 55 57 45 51 02 00 00 
{263} normal block at 0x00000251436E64E0, 16 bytes long.
 Data: <&#160;jnCQ           > A0 6A 6E 43 51 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000251436E68F0, 16 bytes long.
 Data: <xjnCQ           > 78 6A 6E 43 51 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000251436E00E0, 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 0x00000251436E6670, 16 bytes long.
 Data: <PjnCQ           > 50 6A 6E 43 51 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000251436E6A50, 992 bytes long.
 Data: <pfnCQ   &#224; nCQ   > 70 66 6E 43 51 02 00 00 E0 00 6E 43 51 02 00 00 
{95} normal block at 0x00000251436E0260, 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 0x00000251436DDF00, 16 bytes long.
 Data: <  nCQ           > 20 0F 6E 43 51 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000251436E0F20, 40 bytes long.
 Data: < &#223;mCQ   ` nCQ   > 00 DF 6D 43 51 02 00 00 60 02 6E 43 51 02 00 00 
{72} normal block at 0x00000251436DD6E0, 16 bytes long.
 Data: < &#234;&#192;&#181;&#246;           > 80 EA C0 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000251436DDEB0, 16 bytes long.
 Data: <@&#233;&#192;&#181;&#246;           > 40 E9 C0 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000251436DD5A0, 16 bytes long.
 Data: <&#248;W&#189;&#181;&#246;           > F8 57 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000251436DD5F0, 16 bytes long.
 Data: <&#216;W&#189;&#181;&#246;           > D8 57 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000251436DD4B0, 16 bytes long.
 Data: <P &#189;&#181;&#246;           > 50 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000251436DE220, 16 bytes long.
 Data: <0 &#189;&#181;&#246;           > 30 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000251436DE1D0, 16 bytes long.
 Data: <&#224; &#189;&#181;&#246;           > E0 02 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000251436DD780, 16 bytes long.
 Data: <  &#189;&#181;&#246;           > 10 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000251436DDD70, 16 bytes long.
 Data: <p &#189;&#181;&#246;           > 70 04 BD B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000251436DDFF0, 16 bytes long.
 Data: < &#192;&#187;&#181;&#246;           > 18 C0 BB B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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