Task 38621297

Name p38_2_A05_A33_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-2-6-RND4130_0
Workunit 31572184
Created 20 Apr 2026, 8:49:30 UTC
Sent 20 Apr 2026, 8:49:37 UTC
Report deadline 25 Apr 2026, 8:49:37 UTC
Received 20 Apr 2026, 20:19:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 464557
Run time 4 hours 34 min 11 sec
CPU time 4 hours 34 min 11 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 10,075.27 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 621.14 MB
Peak swap size 3.70 GB
Peak disk usage 3.73 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
17:50:17 (1460): wrapper (7.9.26016): starting
17:50:17 (1460): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A05_A33_0.pdb
QB_A05_A33_0.xml
QB_A05_A33.inpcrd
QB_A05_A33_input.yaml
QB_A05_A33.pdb
QB_A05_A33.prmtop
QB_A05_A33_sys.xml
run.bat
run.sh
17:50:18 (1460): Library/usr/bin/tar.exe exited; CPU time 0.000000
17:50:18 (1460): 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:\BOINC\ProgramData\slots\1\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:\BOINC\ProgramData\slots\1\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
22:18:17 (1460): C:/Windows/system32/cmd.exe exited; CPU time 16451.703125
22:18:17 (1460): 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: 189459429 bytes.
Dumping objects ->
{3835241} normal block at 0x000001F4F3261270, 48 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835230} normal block at 0x000001F4F32610B0, 48 bytes long.
 Data: <HOME=C:\BOINC\Pr> 48 4F 4D 45 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835219} normal block at 0x000001F4F3261740, 48 bytes long.
 Data: <TMP=C:\BOINC\Pro> 54 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 6F 
{3835208} normal block at 0x000001F4F3261510, 48 bytes long.
 Data: <TEMP=C:\BOINC\Pr> 54 45 4D 50 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835197} normal block at 0x000001F4F3260E10, 48 bytes long.
 Data: <TMPDIR=C:\BOINC\> 54 4D 50 44 49 52 3D 43 3A 5C 42 4F 49 4E 43 5C 
{3835166} normal block at 0x000001F4F330CB90, 64 bytes long.
 Data: <PATH=C:\BOINC\Pr> 50 41 54 48 3D 43 3A 5C 42 4F 49 4E 43 5C 50 72 
{3835155} normal block at 0x000001F4F34249A0, 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) : {3835152} normal block at 0x000001F4F1807B50, 8 bytes long.
 Data: <  }&#241;&#244;   > 00 00 7D F1 F4 01 00 00 
{3834548} normal block at 0x000001F4F3424C40, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833951} normal block at 0x000001F4F18075B0, 8 bytes long.
 Data: <&#224;Z&&#243;&#244;   > E0 5A 26 F3 F4 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x000001F4F18120C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001F4F17F6300, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x000001F4F18134C0, 16 bytes long.
 Data: <hC &#241;&#244;           > 68 43 81 F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001F4F1813920, 16 bytes long.
 Data: <@C &#241;&#244;           > 40 43 81 F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001F4F180BD10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x000001F4F1813470, 16 bytes long.
 Data: < C &#241;&#244;           > 18 43 81 F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001F4F1813650, 16 bytes long.
 Data: <&#240;B &#241;&#244;           > F0 42 81 F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001F4F1812FC0, 16 bytes long.
 Data: <&#200;B &#241;&#244;           > C8 42 81 F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001F4F1813240, 16 bytes long.
 Data: <&#160;B &#241;&#244;           > A0 42 81 F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001F4F180E030, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x000001F4F1813970, 16 bytes long.
 Data: < b &#241;&#244;           > 98 62 7F F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001F4F180C850, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x000001F4F1813600, 16 bytes long.
 Data: <pb &#241;&#244;           > 70 62 7F F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001F4F1813150, 16 bytes long.
 Data: <Hb &#241;&#244;           > 48 62 7F F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001F4F1813420, 16 bytes long.
 Data: < b &#241;&#244;           > 20 62 7F F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001F4F1813330, 16 bytes long.
 Data: <&#248;a &#241;&#244;           > F8 61 7F F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001F4F1813C40, 16 bytes long.
 Data: <&#208;a &#241;&#244;           > D0 61 7F F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001F4F1813380, 16 bytes long.
 Data: <&#168;a &#241;&#244;           > A8 61 7F F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001F4F180C9D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x000001F4F1813DD0, 16 bytes long.
 Data: < a &#241;&#244;           > 80 61 7F F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001F4F17F6180, 320 bytes long.
 Data: <&#208;= &#241;&#244;   &#208;&#201; &#241;&#244;   > D0 3D 81 F1 F4 01 00 00 D0 C9 80 F1 F4 01 00 00 
{271} normal block at 0x000001F4F1813D30, 16 bytes long.
 Data: < B &#241;&#244;           > 80 42 81 F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001F4F1813CE0, 16 bytes long.
 Data: <XB &#241;&#244;           > 58 42 81 F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001F4F180BCB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x000001F4F18132E0, 16 bytes long.
 Data: <0B &#241;&#244;           > 30 42 81 F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001F4F180C0D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x000001F4F1813560, 16 bytes long.
 Data: <xA &#241;&#244;           > 78 41 81 F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001F4F1813A60, 16 bytes long.
 Data: <PA &#241;&#244;           > 50 41 81 F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001F4F18131F0, 16 bytes long.
 Data: <(A &#241;&#244;           > 28 41 81 F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001F4F18133D0, 16 bytes long.
 Data: < A &#241;&#244;           > 00 41 81 F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001F4F1812F70, 16 bytes long.
 Data: <&#216;@ &#241;&#244;           > D8 40 81 F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001F4F1812F20, 16 bytes long.
 Data: <&#176;@ &#241;&#244;           > B0 40 81 F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001F4F1813290, 16 bytes long.
 Data: < &#225; &#241;&#244;           > 80 E1 80 F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001F4F180E180, 40 bytes long.
 Data: < 2 &#241;&#244;    &#203;0&#243;&#244;   > 90 32 81 F1 F4 01 00 00 90 CB 30 F3 F4 01 00 00 
{257} normal block at 0x000001F4F1813B00, 16 bytes long.
 Data: < @ &#241;&#244;           > 90 40 81 F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001F4F18139C0, 16 bytes long.
 Data: <h@ &#241;&#244;           > 68 40 81 F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001F4F180C8B0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x000001F4F1813A10, 16 bytes long.
 Data: <@@ &#241;&#244;           > 40 40 81 F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001F4F1814040, 992 bytes long.
 Data: < : &#241;&#244;   &#176;&#200; &#241;&#244;   > 10 3A 81 F1 F4 01 00 00 B0 C8 80 F1 F4 01 00 00 
{89} normal block at 0x000001F4F180C490, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x000001F4F1807AB0, 16 bytes long.
 Data: <`&#226; &#241;&#244;           > 60 E2 80 F1 F4 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x000001F4F180E260, 40 bytes long.
 Data: <&#176;z &#241;&#244;    &#196; &#241;&#244;   > B0 7A 80 F1 F4 01 00 00 90 C4 80 F1 F4 01 00 00 
{66} normal block at 0x000001F4F1807510, 16 bytes long.
 Data: < &#234;&#180;&#158;&#247;           > 80 EA B4 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001F4F18079C0, 16 bytes long.
 Data: <@&#233;&#180;&#158;&#247;           > 40 E9 B4 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001F4F18074C0, 16 bytes long.
 Data: <&#248;W&#177;&#158;&#247;           > F8 57 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001F4F18072E0, 16 bytes long.
 Data: <&#216;W&#177;&#158;&#247;           > D8 57 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001F4F1807880, 16 bytes long.
 Data: <P &#177;&#158;&#247;           > 50 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001F4F1807830, 16 bytes long.
 Data: <0 &#177;&#158;&#247;           > 30 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001F4F1807650, 16 bytes long.
 Data: <&#224; &#177;&#158;&#247;           > E0 02 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001F4F1807600, 16 bytes long.
 Data: <  &#177;&#158;&#247;           > 10 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001F4F1807420, 16 bytes long.
 Data: <p &#177;&#158;&#247;           > 70 04 B1 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001F4F18073D0, 16 bytes long.
 Data: < &#192;&#175;&#158;&#247;           > 18 C0 AF 9E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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