Task 38623470

Name p38_2_A24_A31_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-1-6-RND6050_0
Workunit 31574076
Created 21 Apr 2026, 13:45:28 UTC
Sent 21 Apr 2026, 13:45:36 UTC
Report deadline 26 Apr 2026, 13:45:36 UTC
Received 21 Apr 2026, 19:20:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 163955
Run time 3 hours 14 min 7 sec
CPU time 3 hours 0 min 33 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 700.59 MB
Peak swap size 8.38 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
18:06:27 (36128): wrapper (7.9.26016): starting
18:06:27 (36128): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A24_A31_0.pdb
QB_A24_A31_0.xml
QB_A24_A31.inpcrd
QB_A24_A31_input.yaml
QB_A24_A31.pdb
QB_A24_A31.prmtop
QB_A24_A31_sys.xml
run.bat
run.sh
18:06:28 (36128): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:06:28 (36128): 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\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 'G:\PROGRAM1\BOINC\DATA\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.
tar: run.log: file changed as we read it
21:20:02 (36128): C:/Windows/system32/cmd.exe exited; CPU time 10833.796875
21:20:02 (36128): 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: 204139525 bytes.
Dumping objects ->
{3835280} normal block at 0x000002E727ABC890, 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 0x000002E727ABCE40, 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 0x000002E725D75010, 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 0x000002E725D74FA0, 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 0x000002E725D74F30, 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 0x000002E727B03E20, 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 0x000002E727B1EC90, 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 0x000002E725D6DDE0, 8 bytes long.
 Data: <  &#209;%&#231;   > 00 00 D1 25 E7 02 00 00 
{3834568} normal block at 0x000002E727B1F160, 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 0x000002E725D6D610, 8 bytes long.
 Data: <&#208;3&#182;'&#231;   > D0 33 B6 27 E7 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002E725D62630, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002E725D5EB10, 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 0x000002E725D76750, 16 bytes long.
 Data: < k&#215;%&#231;           > 88 6B D7 25 E7 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002E725D76700, 16 bytes long.
 Data: <`k&#215;%&#231;           > 60 6B D7 25 E7 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002E725D71B90, 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 0x000002E725D75C10, 16 bytes long.
 Data: <8k&#215;%&#231;           > 38 6B D7 25 E7 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002E725D75BC0, 16 bytes long.
 Data: < k&#215;%&#231;           > 10 6B D7 25 E7 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002E725D75B70, 16 bytes long.
 Data: <&#232;j&#215;%&#231;           > E8 6A D7 25 E7 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002E725D75B20, 16 bytes long.
 Data: <&#192;j&#215;%&#231;           > C0 6A D7 25 E7 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002E725D75080, 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 0x000002E725D762F0, 16 bytes long.
 Data: <H)&#214;%&#231;           > 48 29 D6 25 E7 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002E725D71950, 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 0x000002E725D762A0, 16 bytes long.
 Data: < )&#214;%&#231;           > 20 29 D6 25 E7 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002E725D767A0, 16 bytes long.
 Data: <&#248;(&#214;%&#231;           > F8 28 D6 25 E7 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002E725D75A30, 16 bytes long.
 Data: <&#208;(&#214;%&#231;           > D0 28 D6 25 E7 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002E725D766B0, 16 bytes long.
 Data: <&#168;(&#214;%&#231;           > A8 28 D6 25 E7 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002E725D76610, 16 bytes long.
 Data: < (&#214;%&#231;           > 80 28 D6 25 E7 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002E725D765C0, 16 bytes long.
 Data: <X(&#214;%&#231;           > 58 28 D6 25 E7 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002E725D71890, 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 0x000002E725D75D50, 16 bytes long.
 Data: <0(&#214;%&#231;           > 30 28 D6 25 E7 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002E725D62830, 320 bytes long.
 Data: <P]&#215;%&#231;     &#215;%&#231;   > 50 5D D7 25 E7 02 00 00 90 18 D7 25 E7 02 00 00 
{277} normal block at 0x000002E725D75990, 16 bytes long.
 Data: <&#160;j&#215;%&#231;           > A0 6A D7 25 E7 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002E725D76110, 16 bytes long.
 Data: <xj&#215;%&#231;           > 78 6A D7 25 E7 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002E725D710B0, 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 0x000002E725D75A80, 16 bytes long.
 Data: <Pj&#215;%&#231;           > 50 6A D7 25 E7 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002E725D719B0, 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 0x000002E725D75D00, 16 bytes long.
 Data: < i&#215;%&#231;           > 98 69 D7 25 E7 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002E725D76570, 16 bytes long.
 Data: <pi&#215;%&#231;           > 70 69 D7 25 E7 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002E725D764D0, 16 bytes long.
 Data: <Hi&#215;%&#231;           > 48 69 D7 25 E7 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002E725D75F30, 16 bytes long.
 Data: < i&#215;%&#231;           > 20 69 D7 25 E7 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002E725D75940, 16 bytes long.
 Data: <&#248;h&#215;%&#231;           > F8 68 D7 25 E7 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002E725D76520, 16 bytes long.
 Data: <&#208;h&#215;%&#231;           > D0 68 D7 25 E7 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002E725D759E0, 16 bytes long.
 Data: <&#176;R&#215;%&#231;           > B0 52 D7 25 E7 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002E725D752B0, 40 bytes long.
 Data: <&#224;Y&#215;%&#231;    >&#176;'&#231;   > E0 59 D7 25 E7 02 00 00 20 3E B0 27 E7 02 00 00 
{263} normal block at 0x000002E725D761B0, 16 bytes long.
 Data: <&#176;h&#215;%&#231;           > B0 68 D7 25 E7 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002E725D767F0, 16 bytes long.
 Data: < h&#215;%&#231;           > 88 68 D7 25 E7 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002E725D718F0, 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 0x000002E725D76480, 16 bytes long.
 Data: <`h&#215;%&#231;           > 60 68 D7 25 E7 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002E725D76860, 992 bytes long.
 Data: < d&#215;%&#231;   &#240; &#215;%&#231;   > 80 64 D7 25 E7 02 00 00 F0 18 D7 25 E7 02 00 00 
{95} normal block at 0x000002E725D71B30, 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 0x000002E725D6DD90, 16 bytes long.
 Data: < &#213;&#213;%&#231;           > 00 D5 D5 25 E7 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002E725D5D500, 40 bytes long.
 Data: < &#221;&#214;%&#231;   0 &#215;%&#231;   > 90 DD D6 25 E7 02 00 00 30 1B D7 25 E7 02 00 00 
{72} normal block at 0x000002E725D6D160, 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 0x000002E725D6D930, 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 0x000002E725D6DC00, 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 0x000002E725D6D5C0, 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 0x000002E725D6DD40, 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 0x000002E725D6D9D0, 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 0x000002E725D6DB60, 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 0x000002E725D6DE30, 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 0x000002E725D6D0C0, 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 0x000002E725D6DFC0, 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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