Task 38624496

Name p38_2_A19_A31_r0_3-QUICO_ATM_GAFF2_NAGL_p38_2-1-6-RND5412_0
Workunit 31574866
Created 23 Apr 2026, 2:15:53 UTC
Sent 23 Apr 2026, 2:15:57 UTC
Report deadline 28 Apr 2026, 2:15:57 UTC
Received 23 Apr 2026, 10:42:26 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 505468
Run time 4 hours 27 min 57 sec
CPU time 4 hours 27 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,612.29 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 654.97 MB
Peak swap size 6.87 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
08:18:58 (35108): wrapper (7.9.26016): starting
08:18:58 (35108): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A19_A31_0.pdb
QB_A19_A31_0.xml
QB_A19_A31.inpcrd
QB_A19_A31_input.yaml
QB_A19_A31.pdb
QB_A19_A31.prmtop
QB_A19_A31_sys.xml
run.bat
run.sh
08:18:59 (35108): Library/usr/bin/tar.exe exited; CPU time 0.046875
08:18:59 (35108): 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\5\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\5\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
12:41:53 (35108): C:/Windows/system32/cmd.exe exited; CPU time 16077.593750
12:41:53 (35108): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 296819369 bytes.
Dumping objects ->
{3835260} normal block at 0x0000022806386730, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835249} normal block at 0x0000022806386650, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835238} normal block at 0x0000022806386490, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835227} normal block at 0x00000228063869D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x00000228063868F0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835185} normal block at 0x0000022807EEBAC0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x0000022807EC4260, 141 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) : {3835171} normal block at 0x00000228063572A0, 8 bytes long.
 Data: <  &#207; (   > 00 00 CF 07 28 02 00 00 
{3834557} normal block at 0x0000022807EC3FF0, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000228063571B0, 8 bytes long.
 Data: < &#148;&#255; (   > 90 94 FF 07 28 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000022806361AE0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000228063461B0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000022806363390, 16 bytes long.
 Data: <XB6 (           > 58 42 36 06 28 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000228063632A0, 16 bytes long.
 Data: <0B6 (           > 30 42 36 06 28 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002280635C180, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000022806362DF0, 16 bytes long.
 Data: < B6 (           > 08 42 36 06 28 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022806363430, 16 bytes long.
 Data: <&#224;A6 (           > E0 41 36 06 28 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022806363250, 16 bytes long.
 Data: <&#184;A6 (           > B8 41 36 06 28 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000228063633E0, 16 bytes long.
 Data: < A6 (           > 90 41 36 06 28 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002280635DE90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000022806362B70, 16 bytes long.
 Data: <Ha4 (           > 48 61 34 06 28 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002280635C120, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000022806363A70, 16 bytes long.
 Data: < a4 (           > 20 61 34 06 28 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022806363200, 16 bytes long.
 Data: <&#248;`4 (           > F8 60 34 06 28 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000228063631B0, 16 bytes long.
 Data: <&#208;`4 (           > D0 60 34 06 28 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022806363660, 16 bytes long.
 Data: <&#168;`4 (           > A8 60 34 06 28 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022806363160, 16 bytes long.
 Data: < `4 (           > 80 60 34 06 28 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022806363980, 16 bytes long.
 Data: <X`4 (           > 58 60 34 06 28 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002280635C6C0, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x0000022806363110, 16 bytes long.
 Data: <0`4 (           > 30 60 34 06 28 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022806346030, 320 bytes long.
 Data: < 16 (   &#192;&#198;5 (   > 10 31 36 06 28 02 00 00 C0 C6 35 06 28 02 00 00 
{274} normal block at 0x0000022806362DA0, 16 bytes long.
 Data: <pA6 (           > 70 41 36 06 28 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022806363890, 16 bytes long.
 Data: <HA6 (           > 48 41 36 06 28 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002280635BCA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x00000228063630C0, 16 bytes long.
 Data: < A6 (           > 20 41 36 06 28 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002280635C600, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000022806362D50, 16 bytes long.
 Data: <h@6 (           > 68 40 36 06 28 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022806362F80, 16 bytes long.
 Data: <@@6 (           > 40 40 36 06 28 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022806362F30, 16 bytes long.
 Data: < @6 (           > 18 40 36 06 28 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022806363A20, 16 bytes long.
 Data: <&#240;?6 (           > F0 3F 36 06 28 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000228063635C0, 16 bytes long.
 Data: <&#200;?6 (           > C8 3F 36 06 28 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000228063639D0, 16 bytes long.
 Data: <&#160;?6 (           > A0 3F 36 06 28 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022806363840, 16 bytes long.
 Data: <&#240;&#219;5 (           > F0 DB 35 06 28 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002280635DBF0, 40 bytes long.
 Data: <@86 (   &#192;&#186;&#238; (   > 40 38 36 06 28 02 00 00 C0 BA EE 07 28 02 00 00 
{260} normal block at 0x00000228063637A0, 16 bytes long.
 Data: < ?6 (           > 80 3F 36 06 28 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022806362D00, 16 bytes long.
 Data: <X?6 (           > 58 3F 36 06 28 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002280635BE80, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000022806362FD0, 16 bytes long.
 Data: <0?6 (           > 30 3F 36 06 28 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022806363F30, 992 bytes long.
 Data: <&#208;/6 (    &#190;5 (   > D0 2F 36 06 28 02 00 00 80 BE 35 06 28 02 00 00 
{92} normal block at 0x000002280635C660, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000022806356C60, 16 bytes long.
 Data: <&#208;&#220;5 (           > D0 DC 35 06 28 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002280635DCD0, 40 bytes long.
 Data: <`l5 (   `&#198;5 (   > 60 6C 35 06 28 02 00 00 60 C6 35 06 28 02 00 00 
{69} normal block at 0x00000228063576B0, 16 bytes long.
 Data: < &#234;&#228;8&#247;           > 80 EA E4 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022806357930, 16 bytes long.
 Data: <@&#233;&#228;8&#247;           > 40 E9 E4 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022806356B70, 16 bytes long.
 Data: <&#248;W&#225;8&#247;           > F8 57 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022806356E90, 16 bytes long.
 Data: <&#216;W&#225;8&#247;           > D8 57 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022806357660, 16 bytes long.
 Data: <P &#225;8&#247;           > 50 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022806357840, 16 bytes long.
 Data: <0 &#225;8&#247;           > 30 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000228063578E0, 16 bytes long.
 Data: <&#224; &#225;8&#247;           > E0 02 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022806357A20, 16 bytes long.
 Data: <  &#225;8&#247;           > 10 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022806356C10, 16 bytes long.
 Data: <p &#225;8&#247;           > 70 04 E1 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022806357070, 16 bytes long.
 Data: < &#192;&#223;8&#247;           > 18 C0 DF 38 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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