Task 38610532

Name p38_A27_A22_r0_3-QUICO_ATM_OpenFF_p38-2-6-RND9822_0
Workunit 31563418
Created 15 Apr 2026, 10:50:27 UTC
Sent 15 Apr 2026, 10:50:43 UTC
Report deadline 20 Apr 2026, 10:50:43 UTC
Received 15 Apr 2026, 23:10:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 506008
Run time 11 hours 49 min 46 sec
CPU time 9 hours 54 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 6,572.74 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 583.66 MB
Peak swap size 2.97 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:04:02 (35984): wrapper (7.9.26016): starting
12:04:02 (35984): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A22_0.pdb
QB_A27_A22_0.xml
QB_A27_A22.inpcrd
QB_A27_A22_input.yaml
QB_A27_A22.pdb
QB_A27_A22.prmtop
QB_A27_A22_sys.xml
run.bat
run.sh
12:04:06 (35984): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:04:06 (35984): 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
23:48:39 (35984): C:/Windows/system32/cmd.exe exited; CPU time 35697.890625
23:48:39 (35984): called boinc_finish(0)
0 bytes in 0 Free Blocks.
426 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: 740455564 bytes.
Dumping objects ->
{3835257} normal block at 0x000001730FC7DB60, 48 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 0x000001730E1C28B0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835235} normal block at 0x000001730E1C2840, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835224} normal block at 0x000001730E1C2A00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835213} normal block at 0x000001730E1C27D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835182} normal block at 0x000001730FCC3460, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835171} normal block at 0x000001730FCDB360, 85 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) : {3835168} normal block at 0x000001730E1BAE40, 8 bytes long.
 Data: <  &#167; s   > 00 00 A7 0F 73 01 00 00 
{3834547} normal block at 0x000001730FCDB400, 85 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x000001730E1BB890, 8 bytes long.
 Data: < &#198;  s   > 10 C6 1A 0E 73 01 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x000001730E1AFB60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001730E1AC210, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x000001730E1C3E20, 16 bytes long.
 Data: < H  s           > 88 48 1C 0E 73 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001730E1C3970, 16 bytes long.
 Data: <`H  s           > 60 48 1C 0E 73 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001730E1BDAA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x000001730E1C3240, 16 bytes long.
 Data: <8H  s           > 38 48 1C 0E 73 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001730E1C31F0, 16 bytes long.
 Data: < H  s           > 10 48 1C 0E 73 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001730E1C3880, 16 bytes long.
 Data: <&#232;G  s           > E8 47 1C 0E 73 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001730E1C3740, 16 bytes long.
 Data: <&#192;G  s           > C0 47 1C 0E 73 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001730E1C2990, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x000001730E1C36F0, 16 bytes long.
 Data: <&#184;&#181;  s           > B8 B5 1A 0E 73 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001730E1BDEC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x000001730E1C3420, 16 bytes long.
 Data: < &#181;  s           > 90 B5 1A 0E 73 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001730E1C37E0, 16 bytes long.
 Data: <h&#181;  s           > 68 B5 1A 0E 73 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001730E1C3C90, 16 bytes long.
 Data: <@&#181;  s           > 40 B5 1A 0E 73 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001730E1C4050, 16 bytes long.
 Data: < &#181;  s           > 18 B5 1A 0E 73 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001730E1C3B50, 16 bytes long.
 Data: <&#240;&#180;  s           > F0 B4 1A 0E 73 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001730E1C3F60, 16 bytes long.
 Data: <&#200;&#180;  s           > C8 B4 1A 0E 73 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001730E1BD0E0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x000001730E1C36A0, 16 bytes long.
 Data: <&#160;&#180;  s           > A0 B4 1A 0E 73 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001730E1AB4A0, 320 bytes long.
 Data: <&#160;6  s   &#224;&#208;  s   > A0 36 1C 0E 73 01 00 00 E0 D0 1B 0E 73 01 00 00 
{267} normal block at 0x000001730E1C4000, 16 bytes long.
 Data: <&#160;G  s           > A0 47 1C 0E 73 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001730E1C3F10, 16 bytes long.
 Data: <xG  s           > 78 47 1C 0E 73 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001730E1BD560, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x000001730E1C3DD0, 16 bytes long.
 Data: <PG  s           > 50 47 1C 0E 73 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001730E1BD8C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x000001730E1C3CE0, 16 bytes long.
 Data: < F  s           > 98 46 1C 0E 73 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001730E1C3920, 16 bytes long.
 Data: <pF  s           > 70 46 1C 0E 73 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001730E1C3FB0, 16 bytes long.
 Data: <HF  s           > 48 46 1C 0E 73 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001730E1C40F0, 16 bytes long.
 Data: < F  s           > 20 46 1C 0E 73 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001730E1C35B0, 16 bytes long.
 Data: <&#248;E  s           > F8 45 1C 0E 73 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001730E1C3560, 16 bytes long.
 Data: <&#208;E  s           > D0 45 1C 0E 73 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001730E1C3BF0, 16 bytes long.
 Data: <&#160;,  s           > A0 2C 1C 0E 73 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001730E1C2CA0, 40 bytes long.
 Data: <&#240;;  s   `4&#204; s   > F0 3B 1C 0E 73 01 00 00 60 34 CC 0F 73 01 00 00 
{253} normal block at 0x000001730E1C3510, 16 bytes long.
 Data: <&#176;E  s           > B0 45 1C 0E 73 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001730E1C3830, 16 bytes long.
 Data: < E  s           > 88 45 1C 0E 73 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x000001730E1BDE00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x000001730E1C3D80, 16 bytes long.
 Data: <`E  s           > 60 45 1C 0E 73 01 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x000001730E1C4560, 992 bytes long.
 Data: < =  s    &#222;  s   > 80 3D 1C 0E 73 01 00 00 00 DE 1B 0E 73 01 00 00 
{85} normal block at 0x000001730E1BDC20, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x000001730E1BB0C0, 16 bytes long.
 Data: <p*  s           > 70 2A 1C 0E 73 01 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000001730E1C2A70, 40 bytes long.
 Data: <&#192;&#176;  s    &#220;  s   > C0 B0 1B 0E 73 01 00 00 20 DC 1B 0E 73 01 00 00 
{62} normal block at 0x000001730E1BB980, 16 bytes long.
 Data: < &#234;&#247;&#165;&#247;           > 80 EA F7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001730E1BBCF0, 16 bytes long.
 Data: <@&#233;&#247;&#165;&#247;           > 40 E9 F7 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001730E1BB070, 16 bytes long.
 Data: <&#248;W&#244;&#165;&#247;           > F8 57 F4 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001730E1BB020, 16 bytes long.
 Data: <&#216;W&#244;&#165;&#247;           > D8 57 F4 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001730E1BB3E0, 16 bytes long.
 Data: <P &#244;&#165;&#247;           > 50 04 F4 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001730E1BB9D0, 16 bytes long.
 Data: <0 &#244;&#165;&#247;           > 30 04 F4 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001730E1BB7F0, 16 bytes long.
 Data: <&#224; &#244;&#165;&#247;           > E0 02 F4 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001730E1BAF30, 16 bytes long.
 Data: <  &#244;&#165;&#247;           > 10 04 F4 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001730E1BB700, 16 bytes long.
 Data: <p &#244;&#165;&#247;           > 70 04 F4 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x000001730E1BAF80, 16 bytes long.
 Data: < &#192;&#242;&#165;&#247;           > 18 C0 F2 A5 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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