Task 38614760

Name p38_2_A04_A29_r0_2-QUICO_ATM_GAFF2_NAGL_p38_2-0-6-RND0364_0
Workunit 31567119
Created 17 Apr 2026, 13:43:53 UTC
Sent 17 Apr 2026, 13:48:25 UTC
Report deadline 22 Apr 2026, 13:48:25 UTC
Received 17 Apr 2026, 16:49:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645105
Run time 3 hours 1 min 6 sec
CPU time 3 hours 2 min 55 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,616.49 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 763.63 MB
Peak swap size 8.54 GB
Peak disk usage 3.02 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
22:49:07 (23808): wrapper (7.9.26016): starting
22:49:07 (23808): 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
22:49:08 (23808): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:49:08 (23808): 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
01:47:50 (23808): C:/Windows/system32/cmd.exe exited; CPU time 10975.093750
01:47:50 (23808): 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: 224044193 bytes.
Dumping objects ->
{3835599} normal block at 0x000001227AB6C9D0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835588} normal block at 0x0000012278B34FB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835577} normal block at 0x0000012278B34F40, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835566} normal block at 0x0000012278B34C30, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835555} normal block at 0x0000012278B34ED0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835524} normal block at 0x000001227ABB8000, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835513} normal block at 0x000001227ABCE210, 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) : {3835510} normal block at 0x0000012278B2DC60, 8 bytes long.
 Data: <  &#172;x"   > 00 00 AC 78 22 01 00 00 
{3834778} normal block at 0x000001227ABCE420, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3834065} normal block at 0x0000012278B2DB70, 8 bytes long.
 Data: <pE&#193;z"   > 70 45 C1 7A 22 01 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x0000012278B20190, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x0000012278B21AD0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{298} normal block at 0x0000012278B35B40, 16 bytes long.
 Data: < h&#179;x"           > 88 68 B3 78 22 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x0000012278B35FA0, 16 bytes long.
 Data: <`h&#179;x"           > 60 68 B3 78 22 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000012278B2FED0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{295} normal block at 0x0000012278B35F00, 16 bytes long.
 Data: <8h&#179;x"           > 38 68 B3 78 22 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000012278B36450, 16 bytes long.
 Data: < h&#179;x"           > 10 68 B3 78 22 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000012278B35EB0, 16 bytes long.
 Data: < g&#179;x"           > E8 67 B3 78 22 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000012278B36400, 16 bytes long.
 Data: <&#192;g&#179;x"           > C0 67 B3 78 22 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000012278B34A70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{290} normal block at 0x0000012278B359B0, 16 bytes long.
 Data: <8 &#177;x"           > 38 F5 B1 78 22 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000012278B30050, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{288} normal block at 0x0000012278B363B0, 16 bytes long.
 Data: <  &#177;x"           > 10 F5 B1 78 22 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000012278B35FF0, 16 bytes long.
 Data: <  &#177;x"           > E8 F4 B1 78 22 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000012278B36220, 16 bytes long.
 Data: <&#192; &#177;x"           > C0 F4 B1 78 22 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000012278B35910, 16 bytes long.
 Data: <  &#177;x"           > 98 F4 B1 78 22 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000012278B36360, 16 bytes long.
 Data: <p &#177;x"           > 70 F4 B1 78 22 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000012278B35AA0, 16 bytes long.
 Data: <H &#177;x"           > 48 F4 B1 78 22 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000012278B2F6F0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{280} normal block at 0x0000012278B36130, 16 bytes long.
 Data: <  &#177;x"           > 20 F4 B1 78 22 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000012278B1F420, 320 bytes long.
 Data: <0a&#179;x"     &#178;x"   > 30 61 B3 78 22 01 00 00 F0 F6 B2 78 22 01 00 00 
{278} normal block at 0x0000012278B36310, 16 bytes long.
 Data: < g&#179;x"           > A0 67 B3 78 22 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000012278B35E10, 16 bytes long.
 Data: <xg&#179;x"           > 78 67 B3 78 22 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000012278B2FFF0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{275} normal block at 0x0000012278B36270, 16 bytes long.
 Data: <Pg&#179;x"           > 50 67 B3 78 22 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000012278B2F690, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{273} normal block at 0x0000012278B362C0, 16 bytes long.
 Data: < f&#179;x"           > 98 66 B3 78 22 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000012278B35DC0, 16 bytes long.
 Data: <pf&#179;x"           > 70 66 B3 78 22 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000012278B35730, 16 bytes long.
 Data: <Hf&#179;x"           > 48 66 B3 78 22 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000012278B35870, 16 bytes long.
 Data: < f&#179;x"           > 20 66 B3 78 22 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000012278B35D70, 16 bytes long.
 Data: < e&#179;x"           > F8 65 B3 78 22 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000012278B35D20, 16 bytes long.
 Data: <&#208;e&#179;x"           > D0 65 B3 78 22 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000012278B35E60, 16 bytes long.
 Data: < J&#179;x"           > E0 4A B3 78 22 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000012278B34AE0, 40 bytes long.
 Data: <`^&#179;x"     &#187;z"   > 60 5E B3 78 22 01 00 00 00 80 BB 7A 22 01 00 00 
{264} normal block at 0x0000012278B35C80, 16 bytes long.
 Data: <&#176;e&#179;x"           > B0 65 B3 78 22 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000012278B35C30, 16 bytes long.
 Data: < e&#179;x"           > 88 65 B3 78 22 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000012278B2F630, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{261} normal block at 0x0000012278B361D0, 16 bytes long.
 Data: <`e&#179;x"           > 60 65 B3 78 22 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000012278B36560, 992 bytes long.
 Data: <&#208;a&#179;x"   0 &#178;x"   > D0 61 B3 78 22 01 00 00 30 F6 B2 78 22 01 00 00 
{96} normal block at 0x0000012278B30170, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{95} normal block at 0x0000012278B2D580, 16 bytes long.
 Data: <&#176;&#213;&#177;x"           > B0 D5 B1 78 22 01 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x0000012278B1D5B0, 40 bytes long.
 Data: < &#213;&#178;x"   p &#179;x"   > 80 D5 B2 78 22 01 00 00 70 01 B3 78 22 01 00 00 
{71} normal block at 0x0000012278B2D0D0, 16 bytes long.
 Data: <  &#192;\            > 80 EA C0 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000012278B2D350, 16 bytes long.
 Data: <@ &#192;\            > 40 E9 C0 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000012278B2D490, 16 bytes long.
 Data: < W&#189;\            > F8 57 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000012278B2D300, 16 bytes long.
 Data: <&#216;W&#189;\            > D8 57 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000012278B2DD50, 16 bytes long.
 Data: <P &#189;\            > 50 04 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000012278B2D620, 16 bytes long.
 Data: <0 &#189;\            > 30 04 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000012278B2DC10, 16 bytes long.
 Data: <  &#189;\            > E0 02 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000012278B2D210, 16 bytes long.
 Data: <  &#189;\            > 10 04 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000012278B2DD00, 16 bytes long.
 Data: <p &#189;\            > 70 04 BD 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000012278B2CFE0, 16 bytes long.
 Data: < &#192;&#187;\            > 18 C0 BB 5C F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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