Task 38613980

Name p38_A08_A06_r0_2-QUICO_ATM_OpenFF_p38-4-6-RND7526_0
Workunit 31566388
Created 17 Apr 2026, 5:46:10 UTC
Sent 17 Apr 2026, 5:46:15 UTC
Report deadline 22 Apr 2026, 5:46:15 UTC
Received 17 Apr 2026, 8:54:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 645105
Run time 3 hours 8 min 16 sec
CPU time 3 hours 9 min 43 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 752.02 MB
Peak swap size 8.54 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
14:47:23 (23748): wrapper (7.9.26016): starting
14:47:23 (23748): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A08_A06_0.pdb
QB_A08_A06_0.xml
QB_A08_A06.inpcrd
QB_A08_A06_input.yaml
QB_A08_A06.pdb
QB_A08_A06.prmtop
QB_A08_A06_sys.xml
run.bat
run.sh
14:47:24 (23748): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:47:24 (23748): 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
17:52:37 (23748): C:/Windows/system32/cmd.exe exited; CPU time 11383.171875
17:52:37 (23748): 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: 214338815 bytes.
Dumping objects ->
{3835599} normal block at 0x000002DC3CE78F60, 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 0x000002DC3AEA4E50, 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 0x000002DC3AEA4DE0, 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 0x000002DC3AEA4D70, 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 0x000002DC3AEA4A60, 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 0x000002DC3CE24B80, 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 0x000002DC3CE3DC90, 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 0x000002DC3AE9D5E0, 8 bytes long.
 Data: <   :&#220;   > 00 00 E1 3A DC 02 00 00 
{3834778} normal block at 0x000002DC3CE3DBE0, 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 0x000002DC3AE9D900, 8 bytes long.
 Data: < w <&#220;   > 90 77 E7 3C DC 02 00 00 
..\zip\boinc_zip.cpp(122) : {314} normal block at 0x000002DC3AE91EA0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000002DC3AE8F260, 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 0x000002DC3AEA59C0, 16 bytes long.
 Data: < h :&#220;           > E8 68 EA 3A DC 02 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000002DC3AEA61E0, 16 bytes long.
 Data: <&#192;h :&#220;           > C0 68 EA 3A DC 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002DC3AE9FB70, 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 0x000002DC3AEA5E70, 16 bytes long.
 Data: < h :&#220;           > 98 68 EA 3A DC 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002DC3AEA5D80, 16 bytes long.
 Data: <ph :&#220;           > 70 68 EA 3A DC 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002DC3AEA6370, 16 bytes long.
 Data: <Hh :&#220;           > 48 68 EA 3A DC 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002DC3AEA6320, 16 bytes long.
 Data: < h :&#220;           > 20 68 EA 3A DC 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002DC3AEA4B40, 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 0x000002DC3AEA5A60, 16 bytes long.
 Data: <   :&#220;           > F8 FF E8 3A DC 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002DC3AE9FB10, 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 0x000002DC3AEA6190, 16 bytes long.
 Data: <&#208;  :&#220;           > D0 FF E8 3A DC 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002DC3AEA62D0, 16 bytes long.
 Data: <&#168;  :&#220;           > A8 FF E8 3A DC 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002DC3AEA60F0, 16 bytes long.
 Data: <   :&#220;           > 80 FF E8 3A DC 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002DC3AEA60A0, 16 bytes long.
 Data: <X  :&#220;           > 58 FF E8 3A DC 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002DC3AEA6410, 16 bytes long.
 Data: <0  :&#220;           > 30 FF E8 3A DC 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002DC3AEA5790, 16 bytes long.
 Data: <   :&#220;           > 08 FF E8 3A DC 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002DC3AE9FAB0, 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 0x000002DC3AEA5970, 16 bytes long.
 Data: <   :&#220;           > E0 FE E8 3A DC 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002DC3AE8FEE0, 320 bytes long.
 Data: <pY :&#220;   &#176;  :&#220;   > 70 59 EA 3A DC 02 00 00 B0 FA E9 3A DC 02 00 00 
{278} normal block at 0x000002DC3AEA5830, 16 bytes long.
 Data: < h :&#220;           > 00 68 EA 3A DC 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002DC3AEA5D30, 16 bytes long.
 Data: <&#216;g :&#220;           > D8 67 EA 3A DC 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002DC3AE9F5D0, 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 0x000002DC3AEA5600, 16 bytes long.
 Data: <&#176;g :&#220;           > B0 67 EA 3A DC 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002DC3AE9F990, 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 0x000002DC3AEA6500, 16 bytes long.
 Data: < f :&#220;           > F8 66 EA 3A DC 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002DC3AEA58D0, 16 bytes long.
 Data: <&#208;f :&#220;           > D0 66 EA 3A DC 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002DC3AEA5DD0, 16 bytes long.
 Data: <&#168;f :&#220;           > A8 66 EA 3A DC 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002DC3AEA6230, 16 bytes long.
 Data: < f :&#220;           > 80 66 EA 3A DC 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002DC3AEA64B0, 16 bytes long.
 Data: <Xf :&#220;           > 58 66 EA 3A DC 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002DC3AEA5E20, 16 bytes long.
 Data: <0f :&#220;           > 30 66 EA 3A DC 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002DC3AEA5740, 16 bytes long.
 Data: <&#208;J :&#220;           > D0 4A EA 3A DC 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002DC3AEA4AD0, 40 bytes long.
 Data: <@W :&#220;    K <&#220;   > 40 57 EA 3A DC 02 00 00 80 4B E2 3C DC 02 00 00 
{264} normal block at 0x000002DC3AEA5AB0, 16 bytes long.
 Data: < f :&#220;           > 10 66 EA 3A DC 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002DC3AEA5920, 16 bytes long.
 Data: < e :&#220;           > E8 65 EA 3A DC 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002DC3AE9F7B0, 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 0x000002DC3AEA56A0, 16 bytes long.
 Data: <&#192;e :&#220;           > C0 65 EA 3A DC 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002DC3AEA65C0, 992 bytes long.
 Data: < V :&#220;   &#176;  :&#220;   > A0 56 EA 3A DC 02 00 00 B0 F7 E9 3A DC 02 00 00 
{96} normal block at 0x000002DC3AE9F630, 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 0x000002DC3AE9D590, 16 bytes long.
 Data: <&#176;&#213; :&#220;           > B0 D5 E8 3A DC 02 00 00 00 00 00 00 00 00 00 00 
{94} normal block at 0x000002DC3AE8D5B0, 40 bytes long.
 Data: < &#213; :&#220;   0  :&#220;   > 90 D5 E9 3A DC 02 00 00 30 F6 E9 3A DC 02 00 00 
{71} normal block at 0x000002DC3AE9D680, 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 0x000002DC3AE9DDB0, 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 0x000002DC3AE9DD60, 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 0x000002DC3AE9DD10, 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 0x000002DC3AE9DEA0, 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 0x000002DC3AE9DCC0, 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 0x000002DC3AE9D360, 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 0x000002DC3AE9D270, 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 0x000002DC3AE9D810, 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 0x000002DC3AE9D4F0, 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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