Task 38622037

Name p38_2_A27_A26_r0_2-QUICO_ATM_GAFF2_NAGL_p38_2-4-6-RND1829_0
Workunit 31572862
Created 20 Apr 2026, 13:08:36 UTC
Sent 20 Apr 2026, 13:08:43 UTC
Report deadline 25 Apr 2026, 13:08:43 UTC
Received 20 Apr 2026, 21:39:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632099
Run time 4 hours 41 min 34 sec
CPU time 4 hours 41 min 34 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 30,034.22 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 745.94 MB
Peak swap size 12.99 GB
Peak disk usage 4.20 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
19:17:24 (5508): wrapper (7.9.26016): starting
19:17:24 (5508): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A26_0.pdb
QB_A27_A26_0.xml
QB_A27_A26.inpcrd
QB_A27_A26_input.yaml
QB_A27_A26.pdb
QB_A27_A26.prmtop
QB_A27_A26_sys.xml
run.bat
run.sh
19:17:27 (5508): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:17:27 (5508): 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\6\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\6\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
23:45:32 (5508): C:/Windows/system32/cmd.exe exited; CPU time 16894.781250
23:45:32 (5508): 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: 199037989 bytes.
Dumping objects ->
{3835332} normal block at 0x000001D8968112C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835321} normal block at 0x000001D896810BC0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835310} normal block at 0x000001D896811090, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835299} normal block at 0x000001D8968107D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835288} normal block at 0x000001D8968111E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835257} normal block at 0x000001D8968BE5C0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835246} normal block at 0x000001D896830810, 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) : {3835243} normal block at 0x000001D894C37B00, 8 bytes long.
 Data: <  &#185;&#148;&#216;   > 00 00 B9 94 D8 01 00 00 
{3834597} normal block at 0x000001D896830490, 160 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833967} normal block at 0x000001D894C376A0, 8 bytes long.
 Data: <&#176;$&#209;&#148;&#216;   > B0 24 D1 94 D8 01 00 00 
..\zip\boinc_zip.cpp(122) : {315} normal block at 0x000001D894C435B0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{300} normal block at 0x000001D894C25EF0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{299} normal block at 0x000001D894C449B0, 16 bytes long.
 Data: <XX&#196;&#148;&#216;           > 58 58 C4 94 D8 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001D894C45220, 16 bytes long.
 Data: <0X&#196;&#148;&#216;           > 30 58 C4 94 D8 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001D894C3DD50, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{296} normal block at 0x000001D894C451D0, 16 bytes long.
 Data: < X&#196;&#148;&#216;           > 08 58 C4 94 D8 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001D894C44F00, 16 bytes long.
 Data: <&#224;W&#196;&#148;&#216;           > E0 57 C4 94 D8 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001D894C44E60, 16 bytes long.
 Data: <&#184;W&#196;&#148;&#216;           > B8 57 C4 94 D8 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D894C44E10, 16 bytes long.
 Data: < W&#196;&#148;&#216;           > 90 57 C4 94 D8 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001D894C3C380, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{291} normal block at 0x000001D894C44960, 16 bytes long.
 Data: < ^&#194;&#148;&#216;           > 88 5E C2 94 D8 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D894C3DCF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{289} normal block at 0x000001D894C443C0, 16 bytes long.
 Data: <`^&#194;&#148;&#216;           > 60 5E C2 94 D8 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D894C44AF0, 16 bytes long.
 Data: <8^&#194;&#148;&#216;           > 38 5E C2 94 D8 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D894C444B0, 16 bytes long.
 Data: < ^&#194;&#148;&#216;           > 10 5E C2 94 D8 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D894C44730, 16 bytes long.
 Data: <&#232;]&#194;&#148;&#216;           > E8 5D C2 94 D8 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001D894C44D20, 16 bytes long.
 Data: <&#192;]&#194;&#148;&#216;           > C0 5D C2 94 D8 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D894C45180, 16 bytes long.
 Data: < ]&#194;&#148;&#216;           > 98 5D C2 94 D8 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001D894C3E770, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{281} normal block at 0x000001D894C450E0, 16 bytes long.
 Data: <p]&#194;&#148;&#216;           > 70 5D C2 94 D8 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D894C25D70, 320 bytes long.
 Data: <&#224;P&#196;&#148;&#216;   p&#231;&#195;&#148;&#216;   > E0 50 C4 94 D8 01 00 00 70 E7 C3 94 D8 01 00 00 
{279} normal block at 0x000001D894C44DC0, 16 bytes long.
 Data: <pW&#196;&#148;&#216;           > 70 57 C4 94 D8 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D894C447D0, 16 bytes long.
 Data: <HW&#196;&#148;&#216;           > 48 57 C4 94 D8 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D894C3DC90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{276} normal block at 0x000001D894C45090, 16 bytes long.
 Data: < W&#196;&#148;&#216;           > 20 57 C4 94 D8 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D894C3DC30, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{274} normal block at 0x000001D894C44AA0, 16 bytes long.
 Data: <hV&#196;&#148;&#216;           > 68 56 C4 94 D8 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D894C44780, 16 bytes long.
 Data: <@V&#196;&#148;&#216;           > 40 56 C4 94 D8 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001D894C446E0, 16 bytes long.
 Data: < V&#196;&#148;&#216;           > 18 56 C4 94 D8 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D894C44910, 16 bytes long.
 Data: <&#240;U&#196;&#148;&#216;           > F0 55 C4 94 D8 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D894C45130, 16 bytes long.
 Data: <&#200;U&#196;&#148;&#216;           > C8 55 C4 94 D8 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001D894C45310, 16 bytes long.
 Data: <&#160;U&#196;&#148;&#216;           > A0 55 C4 94 D8 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001D894C44CD0, 16 bytes long.
 Data: < &#198;&#195;&#148;&#216;           > 90 C6 C3 94 D8 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D894C3C690, 40 bytes long.
 Data: <&#208;L&#196;&#148;&#216;   &#192;&#229;&#139;&#150;&#216;   > D0 4C C4 94 D8 01 00 00 C0 E5 8B 96 D8 01 00 00 
{265} normal block at 0x000001D894C44D70, 16 bytes long.
 Data: < U&#196;&#148;&#216;           > 80 55 C4 94 D8 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D894C452C0, 16 bytes long.
 Data: <XU&#196;&#148;&#216;           > 58 55 C4 94 D8 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D894C3E050, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{262} normal block at 0x000001D894C45040, 16 bytes long.
 Data: <0U&#196;&#148;&#216;           > 30 55 C4 94 D8 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001D894C45530, 992 bytes long.
 Data: <@P&#196;&#148;&#216;   P&#224;&#195;&#148;&#216;   > 40 50 C4 94 D8 01 00 00 50 E0 C3 94 D8 01 00 00 
{97} normal block at 0x000001D894C3E1D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{96} normal block at 0x000001D894C37F60, 16 bytes long.
 Data: <&#160;&#201;&#195;&#148;&#216;           > A0 C9 C3 94 D8 01 00 00 00 00 00 00 00 00 00 00 
{95} normal block at 0x000001D894C3C9A0, 40 bytes long.
 Data: <` &#195;&#148;&#216;   &#208;&#225;&#195;&#148;&#216;   > 60 7F C3 94 D8 01 00 00 D0 E1 C3 94 D8 01 00 00 
{74} normal block at 0x000001D894C37BA0, 16 bytes long.
 Data: < &#234;&#178;]&#247;           > 80 EA B2 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001D894C37600, 16 bytes long.
 Data: <@&#233;&#178;]&#247;           > 40 E9 B2 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001D894C37510, 16 bytes long.
 Data: <&#248;W&#175;]&#247;           > F8 57 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001D894C37790, 16 bytes long.
 Data: <&#216;W&#175;]&#247;           > D8 57 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001D894C38460, 16 bytes long.
 Data: <P &#175;]&#247;           > 50 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001D894C37920, 16 bytes long.
 Data: <0 &#175;]&#247;           > 30 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001D894C380A0, 16 bytes long.
 Data: <&#224; &#175;]&#247;           > E0 02 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001D894C383C0, 16 bytes long.
 Data: <  &#175;]&#247;           > 10 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001D894C37A60, 16 bytes long.
 Data: <p &#175;]&#247;           > 70 04 AF 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001D894C38320, 16 bytes long.
 Data: < &#192;&#173;]&#247;           > 18 C0 AD 5D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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