Task 38618409

Name p38_2_A25_A08_r0_5-QUICO_ATM_GAFF2_NAGL_p38_2-1-6-RND7420_0
Workunit 31569909
Created 18 Apr 2026, 12:33:46 UTC
Sent 18 Apr 2026, 12:33:48 UTC
Report deadline 23 Apr 2026, 12:33:48 UTC
Received 19 Apr 2026, 9:34:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 619497
Run time 8 hours 41 min 5 sec
CPU time 8 hours 21 min 26 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,905.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 640.68 MB
Peak swap size 2.23 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
20:54:37 (340): wrapper (7.9.26016): starting
20:54:37 (340): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A25_A08_0.pdb
QB_A25_A08_0.xml
QB_A25_A08.inpcrd
QB_A25_A08_input.yaml
QB_A25_A08.pdb
QB_A25_A08.prmtop
QB_A25_A08_sys.xml
run.bat
run.sh
20:54:39 (340): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:54:39 (340): 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
05:34:07 (340): C:/Windows/system32/cmd.exe exited; CPU time 30086.078125
05:34:07 (340): 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: 397050699 bytes.
Dumping objects ->
{3835302} normal block at 0x00000296A7F71420, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835291} normal block at 0x00000296A7F70EE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835280} normal block at 0x00000296A7F71810, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835269} normal block at 0x00000296A7F71490, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835258} normal block at 0x00000296A7F70E70, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835227} normal block at 0x00000296A80C6590, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835216} normal block at 0x00000296A80DCD80, 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) : {3835213} normal block at 0x00000296A6527680, 8 bytes long.
 Data: <  K&#166;&#150;   > 00 00 4B A6 96 02 00 00 
{3834564} normal block at 0x00000296A80DD5C0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833953} normal block at 0x00000296A6527630, 8 bytes long.
 Data: <0) &#168;&#150;   > 30 29 15 A8 96 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x00000296A65313F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000296A651CE30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x00000296A6532340, 16 bytes long.
 Data: <&#232;4S&#166;&#150;           > E8 34 53 A6 96 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000296A6533100, 16 bytes long.
 Data: <&#192;4S&#166;&#150;           > C0 34 53 A6 96 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000296A652CB10, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x00000296A6533060, 16 bytes long.
 Data: < 4S&#166;&#150;           > 98 34 53 A6 96 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000296A6532390, 16 bytes long.
 Data: <p4S&#166;&#150;           > 70 34 53 A6 96 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000296A6533010, 16 bytes long.
 Data: <H4S&#166;&#150;           > 48 34 53 A6 96 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000296A6532700, 16 bytes long.
 Data: < 4S&#166;&#150;           > 20 34 53 A6 96 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000296A652DF70, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000296A6532570, 16 bytes long.
 Data: <haQ&#166;&#150;           > 68 61 51 A6 96 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000296A652CA50, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x00000296A6532200, 16 bytes long.
 Data: <@aQ&#166;&#150;           > 40 61 51 A6 96 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000296A6532FC0, 16 bytes long.
 Data: < aQ&#166;&#150;           > 18 61 51 A6 96 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000296A6532840, 16 bytes long.
 Data: <&#240;`Q&#166;&#150;           > F0 60 51 A6 96 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000296A6532F70, 16 bytes long.
 Data: <&#200;`Q&#166;&#150;           > C8 60 51 A6 96 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000296A6532F20, 16 bytes long.
 Data: <&#160;`Q&#166;&#150;           > A0 60 51 A6 96 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000296A65330B0, 16 bytes long.
 Data: <x`Q&#166;&#150;           > 78 60 51 A6 96 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000296A652C450, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x00000296A6532E30, 16 bytes long.
 Data: <P`Q&#166;&#150;           > 50 60 51 A6 96 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000296A6516050, 320 bytes long.
 Data: <0.S&#166;&#150;   P&#196;R&#166;&#150;   > 30 2E 53 A6 96 02 00 00 50 C4 52 A6 96 02 00 00 
{272} normal block at 0x00000296A6532890, 16 bytes long.
 Data: < 4S&#166;&#150;           > 00 34 53 A6 96 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000296A6532250, 16 bytes long.
 Data: <&#216;3S&#166;&#150;           > D8 33 53 A6 96 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000296A652C1B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x00000296A6532B60, 16 bytes long.
 Data: <&#176;3S&#166;&#150;           > B0 33 53 A6 96 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000296A652C990, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x00000296A6532CA0, 16 bytes long.
 Data: <&#248;2S&#166;&#150;           > F8 32 53 A6 96 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000296A6532C50, 16 bytes long.
 Data: <&#208;2S&#166;&#150;           > D0 32 53 A6 96 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000296A6532ED0, 16 bytes long.
 Data: <&#168;2S&#166;&#150;           > A8 32 53 A6 96 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000296A6533150, 16 bytes long.
 Data: < 2S&#166;&#150;           > 80 32 53 A6 96 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000296A6532CF0, 16 bytes long.
 Data: <X2S&#166;&#150;           > 58 32 53 A6 96 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000296A6532A70, 16 bytes long.
 Data: <02S&#166;&#150;           > 30 32 53 A6 96 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000296A65322F0, 16 bytes long.
 Data: < &#226;R&#166;&#150;           > 80 E2 52 A6 96 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000296A652E280, 40 bytes long.
 Data: <&#240;"S&#166;&#150;    e &#168;&#150;   > F0 22 53 A6 96 02 00 00 90 65 0C A8 96 02 00 00 
{258} normal block at 0x00000296A6532E80, 16 bytes long.
 Data: < 2S&#166;&#150;           > 10 32 53 A6 96 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000296A6532C00, 16 bytes long.
 Data: <&#232;1S&#166;&#150;           > E8 31 53 A6 96 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000296A652C930, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x00000296A65325C0, 16 bytes long.
 Data: <&#192;1S&#166;&#150;           > C0 31 53 A6 96 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000296A65331C0, 992 bytes long.
 Data: <&#192;%S&#166;&#150;   0&#201;R&#166;&#150;   > C0 25 53 A6 96 02 00 00 30 C9 52 A6 96 02 00 00 
{90} normal block at 0x00000296A652C6F0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x00000296A6527E50, 16 bytes long.
 Data: <`&#220;R&#166;&#150;           > 60 DC 52 A6 96 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x00000296A652DC60, 40 bytes long.
 Data: <P~R&#166;&#150;   &#240;&#198;R&#166;&#150;   > 50 7E 52 A6 96 02 00 00 F0 C6 52 A6 96 02 00 00 
{67} normal block at 0x00000296A6527540, 16 bytes long.
 Data: < &#234;&#203; &#246;           > 80 EA CB 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000296A65275E0, 16 bytes long.
 Data: <@&#233;&#203; &#246;           > 40 E9 CB 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000296A6527E00, 16 bytes long.
 Data: <&#248;W&#200; &#246;           > F8 57 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000296A65274F0, 16 bytes long.
 Data: <&#216;W&#200; &#246;           > D8 57 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000296A6527EA0, 16 bytes long.
 Data: <P &#200; &#246;           > 50 04 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000296A65274A0, 16 bytes long.
 Data: <0 &#200; &#246;           > 30 04 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000296A6527450, 16 bytes long.
 Data: <&#224; &#200; &#246;           > E0 02 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000296A6527AE0, 16 bytes long.
 Data: <  &#200; &#246;           > 10 04 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000296A6527400, 16 bytes long.
 Data: <p &#200; &#246;           > 70 04 C8 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000296A6527360, 16 bytes long.
 Data: < &#192;&#198; &#246;           > 18 C0 C6 07 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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