Task 38613268

Name p38_A27_A31_r0_3-QUICO_ATM_OpenFF_p38-0-6-RND4349_3
Workunit 31561634
Created 16 Apr 2026, 18:00:27 UTC
Sent 16 Apr 2026, 18:00:30 UTC
Report deadline 21 Apr 2026, 18:00:30 UTC
Received 17 Apr 2026, 9:48:04 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651921
Run time 4 hours 8 min 1 sec
CPU time 4 hours 7 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 23,189.48 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 717.31 MB
Peak swap size 12.97 GB
Peak disk usage 3.00 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
07:40:03 (9056): wrapper (7.9.26016): starting
07:40:03 (9056): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A31_0.pdb
QB_A27_A31_0.xml
QB_A27_A31.inpcrd
QB_A27_A31_input.yaml
QB_A27_A31.pdb
QB_A27_A31.prmtop
QB_A27_A31_sys.xml
run.bat
run.sh
07:40:04 (9056): Library/usr/bin/tar.exe exited; CPU time 0.000000
07:40:04 (9056): 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\005\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\005\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
11:47:26 (9056): C:/Windows/system32/cmd.exe exited; CPU time 14867.171875
11:47:26 (9056): called boinc_finish(0)
0 bytes in 0 Free Blocks.
456 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: 470628165 bytes.
Dumping objects ->
{3835538} normal block at 0x000001AA9D6D64C0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835527} normal block at 0x000001AA9F405AB0, 32 bytes long.
 Data: <HOME=c:\boinc\00> 48 4F 4D 45 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835516} normal block at 0x000001AA9F406530, 32 bytes long.
 Data: <TMP=c:\boinc\005> 54 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 35 
{3835505} normal block at 0x000001AA9F4064D0, 32 bytes long.
 Data: <TEMP=c:\boinc\00> 54 45 4D 50 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835494} normal block at 0x000001AA9F406650, 32 bytes long.
 Data: <TMPDIR=c:\boinc\> 54 4D 50 44 49 52 3D 63 3A 5C 62 6F 69 6E 63 5C 
{3835463} normal block at 0x000001AA9D6D6AE0, 48 bytes long.
 Data: <PATH=c:\boinc\00> 50 41 54 48 3D 63 3A 5C 62 6F 69 6E 63 5C 30 30 
{3835452} normal block at 0x000001AA9D720650, 140 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) : {3835449} normal block at 0x000001AA9D6CEBA0, 8 bytes long.
 Data: <  g &#170;   > 00 00 67 9D AA 01 00 00 
{3834673} normal block at 0x000001AA9D71FE30, 140 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833945} normal block at 0x000001AA9D6CEA60, 8 bytes long.
 Data: <p&#235;z &#170;   > 70 EB 7A 9D AA 01 00 00 
..\zip\boinc_zip.cpp(122) : {304} normal block at 0x000001AA9D6C2530, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001AA9D6C3670, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{288} normal block at 0x000001AA9D6D7390, 16 bytes long.
 Data: <(&#130;m &#170;           > 28 82 6D 9D AA 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001AA9D6D7340, 16 bytes long.
 Data: < &#130;m &#170;           > 00 82 6D 9D AA 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001AA9D6D2760, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{285} normal block at 0x000001AA9D6D72A0, 16 bytes long.
 Data: <&#216; m &#170;           > D8 81 6D 9D AA 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001AA9D6D7200, 16 bytes long.
 Data: <&#176; m &#170;           > B0 81 6D 9D AA 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001AA9D6D7570, 16 bytes long.
 Data: <  m &#170;           > 88 81 6D 9D AA 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001AA9D6D78E0, 16 bytes long.
 Data: <` m &#170;           > 60 81 6D 9D AA 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001AA9D6D6990, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{280} normal block at 0x000001AA9D6D6CB0, 16 bytes long.
 Data: <&#232;bm &#170;           > E8 62 6D 9D AA 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001AA9D6D2F40, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{278} normal block at 0x000001AA9D6D7A70, 16 bytes long.
 Data: <&#192;bm &#170;           > C0 62 6D 9D AA 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001AA9D6D77F0, 16 bytes long.
 Data: < bm &#170;           > 98 62 6D 9D AA 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001AA9D6D70C0, 16 bytes long.
 Data: <pbm &#170;           > 70 62 6D 9D AA 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001AA9D6D6C60, 16 bytes long.
 Data: <Hbm &#170;           > 48 62 6D 9D AA 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001AA9D6D71B0, 16 bytes long.
 Data: < bm &#170;           > 20 62 6D 9D AA 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001AA9D6D7840, 16 bytes long.
 Data: <&#248;am &#170;           > F8 61 6D 9D AA 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001AA9D6D3060, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{270} normal block at 0x000001AA9D6D73E0, 16 bytes long.
 Data: <&#208;am &#170;           > D0 61 6D 9D AA 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000001AA9D6D61D0, 320 bytes long.
 Data: <&#224;sm &#170;   `0m &#170;   > E0 73 6D 9D AA 01 00 00 60 30 6D 9D AA 01 00 00 
{268} normal block at 0x000001AA9D6D7160, 16 bytes long.
 Data: <@ m &#170;           > 40 81 6D 9D AA 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001AA9D6D6FD0, 16 bytes long.
 Data: <  m &#170;           > 18 81 6D 9D AA 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001AA9D6D2C40, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{265} normal block at 0x000001AA9D6D7BB0, 16 bytes long.
 Data: <&#240; m &#170;           > F0 80 6D 9D AA 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001AA9D6D27C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{263} normal block at 0x000001AA9D6D6F80, 16 bytes long.
 Data: <8 m &#170;           > 38 80 6D 9D AA 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001AA9D6D7890, 16 bytes long.
 Data: <  m &#170;           > 10 80 6D 9D AA 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001AA9D6D7B60, 16 bytes long.
 Data: <&#232; m &#170;           > E8 7F 6D 9D AA 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001AA9D6D6E40, 16 bytes long.
 Data: <&#192; m &#170;           > C0 7F 6D 9D AA 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001AA9D6D72F0, 16 bytes long.
 Data: <  m &#170;           > 98 7F 6D 9D AA 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001AA9D6D7020, 16 bytes long.
 Data: <p m &#170;           > 70 7F 6D 9D AA 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001AA9D6D6EE0, 16 bytes long.
 Data: <Pkm &#170;           > 50 6B 6D 9D AA 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000001AA9D6D6B50, 40 bytes long.
 Data: <&#224;nm &#170;   &#224;jm &#170;   > E0 6E 6D 9D AA 01 00 00 E0 6A 6D 9D AA 01 00 00 
{254} normal block at 0x000001AA9D6D77A0, 16 bytes long.
 Data: <P m &#170;           > 50 7F 6D 9D AA 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x000001AA9D6D6F30, 16 bytes long.
 Data: <( m &#170;           > 28 7F 6D 9D AA 01 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x000001AA9D6D25E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{251} normal block at 0x000001AA9D6D7070, 16 bytes long.
 Data: <  m &#170;           > 00 7F 6D 9D AA 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x000001AA9D6D7F00, 992 bytes long.
 Data: <ppm &#170;   &#224;%m &#170;   > 70 70 6D 9D AA 01 00 00 E0 25 6D 9D AA 01 00 00 
{86} normal block at 0x000001AA9D6D2A60, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{85} normal block at 0x000001AA9D6CF230, 16 bytes long.
 Data: <&#208; l &#170;           > D0 1E 6C 9D AA 01 00 00 00 00 00 00 00 00 00 00 
{84} normal block at 0x000001AA9D6C1ED0, 40 bytes long.
 Data: <0&#242;l &#170;   `*m &#170;   > 30 F2 6C 9D AA 01 00 00 60 2A 6D 9D AA 01 00 00 
{63} normal block at 0x000001AA9D6CF500, 16 bytes long.
 Data: < &#234;]&#183;&#246;           > 80 EA 5D B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001AA9D6CE920, 16 bytes long.
 Data: <@&#233;]&#183;&#246;           > 40 E9 5D B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001AA9D6CF050, 16 bytes long.
 Data: <&#248;WZ&#183;&#246;           > F8 57 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001AA9D6CF4B0, 16 bytes long.
 Data: <&#216;WZ&#183;&#246;           > D8 57 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001AA9D6CEF60, 16 bytes long.
 Data: <P Z&#183;&#246;           > 50 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001AA9D6CEF10, 16 bytes long.
 Data: <0 Z&#183;&#246;           > 30 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x000001AA9D6CF3C0, 16 bytes long.
 Data: <&#224; Z&#183;&#246;           > E0 02 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x000001AA9D6CE830, 16 bytes long.
 Data: <  Z&#183;&#246;           > 10 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x000001AA9D6CE9C0, 16 bytes long.
 Data: <p Z&#183;&#246;           > 70 04 5A B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x000001AA9D6CF2D0, 16 bytes long.
 Data: < &#192;X&#183;&#246;           > 18 C0 58 B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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