Task 38612435

Name p38_A04_A29_r0_1-QUICO_ATM_OpenFF_p38-2-6-RND7493_0
Workunit 31565047
Created 16 Apr 2026, 7:13:04 UTC
Sent 16 Apr 2026, 7:13:08 UTC
Report deadline 21 Apr 2026, 7:13:08 UTC
Received 16 Apr 2026, 23:43:22 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651977
Run time 4 hours 13 min 24 sec
CPU time 4 hours 5 min 8 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 84,050.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 718.13 MB
Peak swap size 13.19 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
21:01:21 (24508): wrapper (7.9.26016): starting
21:01:21 (24508): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A29_0.pdb
QB_A04_A29_0.xml
QB_A04_A29.inpcrd
QB_A04_A29_input.yaml
QB_A04_A29.pdb
QB_A04_A29.prmtop
QB_A04_A29_sys.xml
run.bat
run.sh
21:01:23 (24508): Library/usr/bin/tar.exe exited; CPU time 0.000000
21:01:23 (24508): 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:\BOINC\004\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 'c:\BOINC\004\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
01:42:30 (24508): C:/Windows/system32/cmd.exe exited; CPU time 14708.515625
01:42:30 (24508): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 511251877 bytes.
Dumping objects ->
{3835245} normal block at 0x000001AA9C706580, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835234} normal block at 0x000001AA9E4A4C50, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835223} normal block at 0x000001AA9E4A4830, 32 bytes long.
 Data: <TMP=c:\boinc\004> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 34 
{3835212} normal block at 0x000001AA9E4A42F0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835201} normal block at 0x000001AA9E4A4AD0, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835170} normal block at 0x000001AA9C706190, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835159} normal block at 0x000001AA9C74F350, 140 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) : {3835156} normal block at 0x000001AA9C6FCFA0, 8 bytes long.
 Data: <  &#185;&#156;&#170;   > 00 00 B9 9C AA 01 00 00 
{3834543} normal block at 0x000001AA9C74E4B0, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x000001AA9C6FCF00, 8 bytes long.
 Data: < &#213;n&#156;&#170;   > 00 D5 6E 9C AA 01 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x000001AA9C6F0670, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AA9C6F2370, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x000001AA9C704E60, 16 bytes long.
 Data: < ^p&#156;&#170;           > 18 5E 70 9C AA 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001AA9C704DC0, 16 bytes long.
 Data: <&#240;]p&#156;&#170;           > F0 5D 70 9C AA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AA9C701110, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x000001AA9C704E10, 16 bytes long.
 Data: <&#200;]p&#156;&#170;           > C8 5D 70 9C AA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AA9C705090, 16 bytes long.
 Data: <&#160;]p&#156;&#170;           > A0 5D 70 9C AA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AA9C705680, 16 bytes long.
 Data: <x]p&#156;&#170;           > 78 5D 70 9C AA 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001AA9C704B90, 16 bytes long.
 Data: <P]p&#156;&#170;           > 50 5D 70 9C AA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AA9C7063C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x000001AA9C704FA0, 16 bytes long.
 Data: <8 o&#156;&#170;           > 38 05 6F 9C AA 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001AA9C700ED0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x000001AA9C704910, 16 bytes long.
 Data: <  o&#156;&#170;           > 10 05 6F 9C AA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AA9C7054A0, 16 bytes long.
 Data: <&#232; o&#156;&#170;           > E8 04 6F 9C AA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AA9C7048C0, 16 bytes long.
 Data: <&#192; o&#156;&#170;           > C0 04 6F 9C AA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AA9C704D70, 16 bytes long.
 Data: <  o&#156;&#170;           > 98 04 6F 9C AA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AA9C7053B0, 16 bytes long.
 Data: <p o&#156;&#170;           > 70 04 6F 9C AA 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001AA9C704BE0, 16 bytes long.
 Data: <H o&#156;&#170;           > 48 04 6F 9C AA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AA9C700E10, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x000001AA9C704F50, 16 bytes long.
 Data: <  o&#156;&#170;           > 20 04 6F 9C AA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AA9C6F0420, 320 bytes long.
 Data: <POp&#156;&#170;     p&#156;&#170;   > 50 4F 70 9C AA 01 00 00 10 0E 70 9C AA 01 00 00 
{266} normal block at 0x000001AA9C704AF0, 16 bytes long.
 Data: <0]p&#156;&#170;           > 30 5D 70 9C AA 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001AA9C7049B0, 16 bytes long.
 Data: < ]p&#156;&#170;           > 08 5D 70 9C AA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AA9C700390, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x000001AA9C705540, 16 bytes long.
 Data: <&#224;\p&#156;&#170;           > E0 5C 70 9C AA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AA9C700750, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x000001AA9C704AA0, 16 bytes long.
 Data: <(\p&#156;&#170;           > 28 5C 70 9C AA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AA9C704D20, 16 bytes long.
 Data: < \p&#156;&#170;           > 00 5C 70 9C AA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AA9C704F00, 16 bytes long.
 Data: <&#216;[p&#156;&#170;           > D8 5B 70 9C AA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AA9C7047D0, 16 bytes long.
 Data: <&#176;[p&#156;&#170;           > B0 5B 70 9C AA 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001AA9C704A50, 16 bytes long.
 Data: < [p&#156;&#170;           > 88 5B 70 9C AA 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001AA9C705450, 16 bytes long.
 Data: <`[p&#156;&#170;           > 60 5B 70 9C AA 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001AA9C705400, 16 bytes long.
 Data: < &#226;n&#156;&#170;           > 80 E2 6E 9C AA 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001AA9C6EE280, 40 bytes long.
 Data: < Tp&#156;&#170;    ap&#156;&#170;   > 00 54 70 9C AA 01 00 00 90 61 70 9C AA 01 00 00 
{252} normal block at 0x000001AA9C704B40, 16 bytes long.
 Data: <@[p&#156;&#170;           > 40 5B 70 9C AA 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001AA9C704C80, 16 bytes long.
 Data: < [p&#156;&#170;           > 18 5B 70 9C AA 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001AA9C700A50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x000001AA9C704CD0, 16 bytes long.
 Data: <&#240;Zp&#156;&#170;           > F0 5A 70 9C AA 01 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x000001AA9C705AF0, 992 bytes long.
 Data: <&#208;Lp&#156;&#170;   P p&#156;&#170;   > D0 4C 70 9C AA 01 00 00 50 0A 70 9C AA 01 00 00 
{84} normal block at 0x000001AA9C700450, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x000001AA9C6FD270, 16 bytes long.
 Data: <0&#218;n&#156;&#170;           > 30 DA 6E 9C AA 01 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x000001AA9C6EDA30, 40 bytes long.
 Data: <p&#210;o&#156;&#170;   P p&#156;&#170;   > 70 D2 6F 9C AA 01 00 00 50 04 70 9C AA 01 00 00 
{61} normal block at 0x000001AA9C6FD1D0, 16 bytes long.
 Data: < &#234;&#164;&#209;&#247;           > 80 EA A4 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AA9C6FDAE0, 16 bytes long.
 Data: <@&#233;&#164;&#209;&#247;           > 40 E9 A4 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001AA9C6FD860, 16 bytes long.
 Data: <&#248;W&#161;&#209;&#247;           > F8 57 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001AA9C6FD130, 16 bytes long.
 Data: <&#216;W&#161;&#209;&#247;           > D8 57 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001AA9C6FD9F0, 16 bytes long.
 Data: <P &#161;&#209;&#247;           > 50 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001AA9C6FD4F0, 16 bytes long.
 Data: <0 &#161;&#209;&#247;           > 30 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001AA9C6FCF50, 16 bytes long.
 Data: <&#224; &#161;&#209;&#247;           > E0 02 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001AA9C6FD4A0, 16 bytes long.
 Data: <  &#161;&#209;&#247;           > 10 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001AA9C6FD810, 16 bytes long.
 Data: <p &#161;&#209;&#247;           > 70 04 A1 D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x000001AA9C6FDC70, 16 bytes long.
 Data: < &#192;&#159;&#209;&#247;           > 18 C0 9F D1 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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