Task 38601101

Name p38_A04_A03_r0_5-QUICO_ATM_GAFF2_NAGL_p38-1-6-RND3917_0
Workunit 31555728
Created 9 Apr 2026, 10:25:16 UTC
Sent 9 Apr 2026, 10:25:20 UTC
Report deadline 14 Apr 2026, 10:25:20 UTC
Received 9 Apr 2026, 18:11:05 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 598225
Run time 7 hours 2 min 27 sec
CPU time 7 hours 1 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,948.05 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 716.64 MB
Peak swap size 6.87 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
07:09:15 (187588): wrapper (7.9.26016): starting
07:09:15 (187588): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A04_A03_0.pdb
QB_A04_A03_0.xml
QB_A04_A03.inpcrd
QB_A04_A03_input.yaml
QB_A04_A03.pdb
QB_A04_A03.prmtop
QB_A04_A03_sys.xml
run.bat
run.sh
07:09:16 (187588): Library/usr/bin/tar.exe exited; CPU time 0.031250
07:09:16 (187588): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
14:10:44 (187588): C:/Windows/system32/cmd.exe exited; CPU time 25272.234375
14:10:44 (187588): called boinc_finish(0)
0 bytes in 0 Free Blocks.
658 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: 402815241 bytes.
Dumping objects ->
{3835316} normal block at 0x00000162AABDA840, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835305} normal block at 0x00000162AABB4F70, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835294} normal block at 0x00000162AABB5520, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835283} normal block at 0x00000162AABB5440, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835272} normal block at 0x00000162AABB5280, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835241} normal block at 0x00000162AC815B20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x00000162AABAB4B0, 201 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) : {3835227} normal block at 0x00000162AABAD360, 8 bytes long.
 Data: <  &#254;&#170;b   > 00 00 FE AA 62 01 00 00 
{3834584} normal block at 0x00000162AABAB8F0, 201 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x00000162AABAD5E0, 8 bytes long.
 Data: <&#192;&#217;&#185;&#170;b   > C0 D9 B9 AA 62 01 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000162AABA0B30, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000162AABA2560, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000162AABB6020, 16 bytes long.
 Data: < m&#187;&#170;b           > 18 6D BB AA 62 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000162AABB6250, 16 bytes long.
 Data: <&#240;l&#187;&#170;b           > F0 6C BB AA 62 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000162AABB1B00, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000162AABB5E90, 16 bytes long.
 Data: <&#200;l&#187;&#170;b           > C8 6C BB AA 62 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000162AABB5CB0, 16 bytes long.
 Data: <&#160;l&#187;&#170;b           > A0 6C BB AA 62 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000162AABB67F0, 16 bytes long.
 Data: <xl&#187;&#170;b           > 78 6C BB AA 62 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000162AABB6430, 16 bytes long.
 Data: <Pl&#187;&#170;b           > 50 6C BB AA 62 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000162AABB5130, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000162AABB5FD0, 16 bytes long.
 Data: < &#245;&#185;&#170;b           > 18 F5 B9 AA 62 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000162AABB1320, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000162AABB6160, 16 bytes long.
 Data: <&#240;&#244;&#185;&#170;b           > F0 F4 B9 AA 62 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000162AABB6390, 16 bytes long.
 Data: <&#200;&#244;&#185;&#170;b           > C8 F4 B9 AA 62 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000162AABB5BC0, 16 bytes long.
 Data: <&#160;&#244;&#185;&#170;b           > A0 F4 B9 AA 62 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000162AABB5E40, 16 bytes long.
 Data: <x&#244;&#185;&#170;b           > 78 F4 B9 AA 62 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000162AABB5F80, 16 bytes long.
 Data: <P&#244;&#185;&#170;b           > 50 F4 B9 AA 62 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000162AABB5DF0, 16 bytes long.
 Data: <(&#244;&#185;&#170;b           > 28 F4 B9 AA 62 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000162AABB1E00, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000162AABB6070, 16 bytes long.
 Data: < &#244;&#185;&#170;b           > 00 F4 B9 AA 62 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000162AAB9F400, 320 bytes long.
 Data: <p`&#187;&#170;b     &#187;&#170;b   > 70 60 BB AA 62 01 00 00 00 1E BB AA 62 01 00 00 
{275} normal block at 0x00000162AABB5C60, 16 bytes long.
 Data: <0l&#187;&#170;b           > 30 6C BB AA 62 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000162AABB6340, 16 bytes long.
 Data: < l&#187;&#170;b           > 08 6C BB AA 62 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000162AABB1080, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000162AABB61B0, 16 bytes long.
 Data: <&#224;k&#187;&#170;b           > E0 6B BB AA 62 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000162AABB1020, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000162AABB62A0, 16 bytes long.
 Data: <(k&#187;&#170;b           > 28 6B BB AA 62 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000162AABB5F30, 16 bytes long.
 Data: < k&#187;&#170;b           > 00 6B BB AA 62 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000162AABB5B70, 16 bytes long.
 Data: <&#216;j&#187;&#170;b           > D8 6A BB AA 62 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000162AABB5EE0, 16 bytes long.
 Data: <&#176;j&#187;&#170;b           > B0 6A BB AA 62 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000162AABB6980, 16 bytes long.
 Data: < j&#187;&#170;b           > 88 6A BB AA 62 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000162AABB5DA0, 16 bytes long.
 Data: <`j&#187;&#170;b           > 60 6A BB AA 62 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000162AABB63E0, 16 bytes long.
 Data: <&#240;R&#187;&#170;b           > F0 52 BB AA 62 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000162AABB52F0, 40 bytes long.
 Data: <&#224;c&#187;&#170;b    [ &#172;b   > E0 63 BB AA 62 01 00 00 20 5B 81 AC 62 01 00 00 
{261} normal block at 0x00000162AABB5B20, 16 bytes long.
 Data: <@j&#187;&#170;b           > 40 6A BB AA 62 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000162AABB5D50, 16 bytes long.
 Data: < j&#187;&#170;b           > 18 6A BB AA 62 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000162AABB11A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000162AABB6520, 16 bytes long.
 Data: <&#240;i&#187;&#170;b           > F0 69 BB AA 62 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000162AABB69F0, 992 bytes long.
 Data: < e&#187;&#170;b   &#160; &#187;&#170;b   > 20 65 BB AA 62 01 00 00 A0 11 BB AA 62 01 00 00 
{93} normal block at 0x00000162AABB1860, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000162AABAD310, 16 bytes long.
 Data: <P&#230;&#185;&#170;b           > 50 E6 B9 AA 62 01 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000162AAB9E650, 40 bytes long.
 Data: < &#211;&#186;&#170;b   ` &#187;&#170;b   > 10 D3 BA AA 62 01 00 00 60 18 BB AA 62 01 00 00 
{70} normal block at 0x00000162AABAE0D0, 16 bytes long.
 Data: < &#234;&#236;U&#247;           > 80 EA EC 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000162AABADCC0, 16 bytes long.
 Data: <@&#233;&#236;U&#247;           > 40 E9 EC 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000162AABAD450, 16 bytes long.
 Data: <&#248;W&#233;U&#247;           > F8 57 E9 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000162AABADF90, 16 bytes long.
 Data: <&#216;W&#233;U&#247;           > D8 57 E9 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000162AABAD3B0, 16 bytes long.
 Data: <P &#233;U&#247;           > 50 04 E9 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000162AABADBD0, 16 bytes long.
 Data: <0 &#233;U&#247;           > 30 04 E9 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000162AABAD9A0, 16 bytes long.
 Data: <&#224; &#233;U&#247;           > E0 02 E9 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000162AABAE080, 16 bytes long.
 Data: <  &#233;U&#247;           > 10 04 E9 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000162AABAD270, 16 bytes long.
 Data: <p &#233;U&#247;           > 70 04 E9 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000162AABADC70, 16 bytes long.
 Data: < &#192;&#231;U&#247;           > 18 C0 E7 55 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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