Task 38622208

Name p38_2_A02_A10_r0_3-QUICO_ATM_GAFF2_NAGL_p38_2-1-6-RND3206_0
Workunit 31573007
Created 20 Apr 2026, 15:12:46 UTC
Sent 20 Apr 2026, 15:12:48 UTC
Report deadline 25 Apr 2026, 15:12:48 UTC
Received 21 Apr 2026, 1:51:35 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632099
Run time 4 hours 23 min 43 sec
CPU time 4 hours 23 min 43 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,034.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 708.75 MB
Peak swap size 12.94 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
23:46:47 (16372): wrapper (7.9.26016): starting
23:46:47 (16372): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A02_A10_0.pdb
QB_A02_A10_0.xml
QB_A02_A10.inpcrd
QB_A02_A10_input.yaml
QB_A02_A10.pdb
QB_A02_A10.prmtop
QB_A02_A10_sys.xml
run.bat
run.sh
23:46:49 (16372): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:46:49 (16372): 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\6\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\6\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
03:57:29 (16372): C:/Windows/system32/cmd.exe exited; CPU time 15823.046875
03:57:29 (16372): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 182075059 bytes.
Dumping objects ->
{3835332} normal block at 0x000001CE0A8D1480, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835321} normal block at 0x000001CE0A8D0FB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835310} normal block at 0x000001CE0A8D14F0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835299} normal block at 0x000001CE0A8D0F40, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x000001CE0A8D1640, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835257} normal block at 0x000001CE0A97DD20, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x000001CE08D4C060, 160 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) : {3835243} normal block at 0x000001CE08D58300, 8 bytes long.
 Data: <  &#209; &#206;   > 00 00 D1 08 CE 01 00 00 
{3834597} normal block at 0x000001CE08D4BEA0, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000001CE08D58F30, 8 bytes long.
 Data: < l  &#206;   > 00 6C 90 0A CE 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001CE08D624C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001CE08D63400, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001CE08D640E0, 16 bytes long.
 Data: < I&#214; &#206;           > 98 49 D6 08 CE 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001CE08D63F50, 16 bytes long.
 Data: <pI&#214; &#206;           > 70 49 D6 08 CE 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001CE08D5F440, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001CE08D63F00, 16 bytes long.
 Data: <HI&#214; &#206;           > 48 49 D6 08 CE 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001CE08D63CD0, 16 bytes long.
 Data: < I&#214; &#206;           > 20 49 D6 08 CE 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001CE08D63B90, 16 bytes long.
 Data: <&#248;H&#214; &#206;           > F8 48 D6 08 CE 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001CE08D63C80, 16 bytes long.
 Data: <&#208;H&#214; &#206;           > D0 48 D6 08 CE 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001CE08D5D560, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001CE08D642C0, 16 bytes long.
 Data: < 3&#214; &#206;           > 98 33 D6 08 CE 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001CE08D5F6E0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001CE08D64090, 16 bytes long.
 Data: <p3&#214; &#206;           > 70 33 D6 08 CE 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001CE08D63AF0, 16 bytes long.
 Data: <H3&#214; &#206;           > 48 33 D6 08 CE 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001CE08D639B0, 16 bytes long.
 Data: < 3&#214; &#206;           > 20 33 D6 08 CE 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001CE08D638C0, 16 bytes long.
 Data: <&#248;2&#214; &#206;           > F8 32 D6 08 CE 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001CE08D63E10, 16 bytes long.
 Data: <&#208;2&#214; &#206;           > D0 32 D6 08 CE 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001CE08D63AA0, 16 bytes long.
 Data: <&#168;2&#214; &#206;           > A8 32 D6 08 CE 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001CE08D5EDE0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001CE08D63910, 16 bytes long.
 Data: < 2&#214; &#206;           > 80 32 D6 08 CE 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001CE08D63280, 320 bytes long.
 Data: < 9&#214; &#206;   &#224;&#237;&#213; &#206;   > 10 39 D6 08 CE 01 00 00 E0 ED D5 08 CE 01 00 00 
{279} normal block at 0x000001CE08D64360, 16 bytes long.
 Data: <&#176;H&#214; &#206;           > B0 48 D6 08 CE 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001CE08D63820, 16 bytes long.
 Data: < H&#214; &#206;           > 88 48 D6 08 CE 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001CE08D5F3E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001CE08D63B40, 16 bytes long.
 Data: <`H&#214; &#206;           > 60 48 D6 08 CE 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001CE08D5F500, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001CE08D636E0, 16 bytes long.
 Data: <&#168;G&#214; &#206;           > A8 47 D6 08 CE 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001CE08D637D0, 16 bytes long.
 Data: < G&#214; &#206;           > 80 47 D6 08 CE 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001CE08D63BE0, 16 bytes long.
 Data: <XG&#214; &#206;           > 58 47 D6 08 CE 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001CE08D63960, 16 bytes long.
 Data: <0G&#214; &#206;           > 30 47 D6 08 CE 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001CE08D63D70, 16 bytes long.
 Data: < G&#214; &#206;           > 08 47 D6 08 CE 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001CE08D63640, 16 bytes long.
 Data: <&#224;F&#214; &#206;           > E0 46 D6 08 CE 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001CE08D63690, 16 bytes long.
 Data: < &#212;&#213; &#206;           > 80 D4 D5 08 CE 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001CE08D5D480, 40 bytes long.
 Data: < 6&#214; &#206;    &#221;&#151; &#206;   > 90 36 D6 08 CE 01 00 00 20 DD 97 0A CE 01 00 00 
{265} normal block at 0x000001CE08D64450, 16 bytes long.
 Data: <&#192;F&#214; &#206;           > C0 46 D6 08 CE 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001CE08D641D0, 16 bytes long.
 Data: < F&#214; &#206;           > 98 46 D6 08 CE 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001CE08D5F1A0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001CE08D63A50, 16 bytes long.
 Data: <pF&#214; &#206;           > 70 46 D6 08 CE 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001CE08D64670, 992 bytes long.
 Data: <P:&#214; &#206;   &#160;&#241;&#213; &#206;   > 50 3A D6 08 CE 01 00 00 A0 F1 D5 08 CE 01 00 00 
{97} normal block at 0x000001CE08D5E900, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001CE08D58940, 16 bytes long.
 Data: <&#240;&#212;&#213; &#206;           > F0 D4 D5 08 CE 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001CE08D5D4F0, 40 bytes long.
 Data: <@&#137;&#213; &#206;    &#233;&#213; &#206;   > 40 89 D5 08 CE 01 00 00 00 E9 D5 08 CE 01 00 00 
{74} normal block at 0x000001CE08D58E90, 16 bytes long.
 Data: < &#234;&#178;]&#247;           > 80 EA B2 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001CE08D588A0, 16 bytes long.
 Data: <@&#233;&#178;]&#247;           > 40 E9 B2 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001CE08D585D0, 16 bytes long.
 Data: <&#248;W&#175;]&#247;           > F8 57 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001CE08D58530, 16 bytes long.
 Data: <&#216;W&#175;]&#247;           > D8 57 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001CE08D58B20, 16 bytes long.
 Data: <P &#175;]&#247;           > 50 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001CE08D58E40, 16 bytes long.
 Data: <0 &#175;]&#247;           > 30 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001CE08D58A30, 16 bytes long.
 Data: <&#224; &#175;]&#247;           > E0 02 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001CE08D58EE0, 16 bytes long.
 Data: <  &#175;]&#247;           > 10 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001CE08D58DF0, 16 bytes long.
 Data: <p &#175;]&#247;           > 70 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001CE08D58C10, 16 bytes long.
 Data: < &#192;&#173;]&#247;           > 18 C0 AD 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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