Task 38622807

Name p38_2_A27_A22_r0_1-QUICO_ATM_OpenFF_NAGL_p38_2-2-6-RND9205_0
Workunit 31573515
Created 20 Apr 2026, 23:40:29 UTC
Sent 20 Apr 2026, 23:40:30 UTC
Report deadline 25 Apr 2026, 23:40:30 UTC
Received 21 Apr 2026, 3:08:54 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649098
Run time 3 hours 1 min 52 sec
CPU time 3 hours 1 min 52 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 91,069.07 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 745.85 MB
Peak swap size 19.21 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
02:09:29 (36992): wrapper (7.9.26016): starting
02:09:29 (36992): 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
02:09:30 (36992): Library/usr/bin/tar.exe exited; CPU time 0.000000
02:09:30 (36992): 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
05:08:18 (36992): C:/Windows/system32/cmd.exe exited; CPU time 10912.609375
05:08:18 (36992): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 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: 172177449 bytes.
Dumping objects ->
{3835250} normal block at 0x000002500D03C210, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x000002500D03C2F0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x000002500D03C6E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x000002500D03C750, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x000002500D012750, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x000002500EE2A450, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835162} normal block at 0x000002500D00F300, 8 bytes long.
 Data: <  A P   > 00 00 41 0D 50 02 00 00 
{3833959} normal block at 0x000002500D00F580, 8 bytes long.
 Data: <&#224;Y&#232; P   > E0 59 E8 0E 50 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002500D002D40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002500D003C80, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x000002500D017AE0, 16 bytes long.
 Data: <&#184;&#137;  P           > B8 89 01 0D 50 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002500D018170, 16 bytes long.
 Data: < &#137;  P           > 90 89 01 0D 50 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002500D012EC0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x000002500D017DB0, 16 bytes long.
 Data: <h&#137;  P           > 68 89 01 0D 50 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002500D0182B0, 16 bytes long.
 Data: <@&#137;  P           > 40 89 01 0D 50 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002500D017BD0, 16 bytes long.
 Data: < &#137;  P           > 18 89 01 0D 50 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002500D017A40, 16 bytes long.
 Data: <&#240;   P           > F0 88 01 0D 50 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002500D012210, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x000002500D0179A0, 16 bytes long.
 Data: <hu  P           > 68 75 01 0D 50 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002500D012F80, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x000002500D018580, 16 bytes long.
 Data: <@u  P           > 40 75 01 0D 50 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002500D017900, 16 bytes long.
 Data: < u  P           > 18 75 01 0D 50 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002500D018530, 16 bytes long.
 Data: <&#240;t  P           > F0 74 01 0D 50 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002500D0180D0, 16 bytes long.
 Data: <&#200;t  P           > C8 74 01 0D 50 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002500D018120, 16 bytes long.
 Data: <&#160;t  P           > A0 74 01 0D 50 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002500D017950, 16 bytes long.
 Data: <xt  P           > 78 74 01 0D 50 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002500D012DA0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x000002500D017D60, 16 bytes long.
 Data: <Pt  P           > 50 74 01 0D 50 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002500D017450, 320 bytes long.
 Data: <`}  P   &#160;-  P   > 60 7D 01 0D 50 02 00 00 A0 2D 01 0D 50 02 00 00 
{275} normal block at 0x000002500D017810, 16 bytes long.
 Data: <&#208;   P           > D0 88 01 0D 50 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002500D017B80, 16 bytes long.
 Data: <&#168;   P           > A8 88 01 0D 50 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002500D012CE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x000002500D017EA0, 16 bytes long.
 Data: <    P           > 80 88 01 0D 50 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002500D013040, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x000002500D018260, 16 bytes long.
 Data: <&#200;&#135;  P           > C8 87 01 0D 50 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002500D0178B0, 16 bytes long.
 Data: <&#160;&#135;  P           > A0 87 01 0D 50 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002500D0185D0, 16 bytes long.
 Data: <x&#135;  P           > 78 87 01 0D 50 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002500D017B30, 16 bytes long.
 Data: <P&#135;  P           > 50 87 01 0D 50 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002500D017D10, 16 bytes long.
 Data: <(&#135;  P           > 28 87 01 0D 50 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002500D017FE0, 16 bytes long.
 Data: < &#135;  P           > 00 87 01 0D 50 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002500D017C20, 16 bytes long.
 Data: <0!  P           > 30 21 01 0D 50 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002500D012130, 40 bytes long.
 Data: < |  P   P&#164;&#226; P   > 20 7C 01 0D 50 02 00 00 50 A4 E2 0E 50 02 00 00 
{261} normal block at 0x000002500D018210, 16 bytes long.
 Data: <&#224;&#134;  P           > E0 86 01 0D 50 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002500D018490, 16 bytes long.
 Data: <&#184;&#134;  P           > B8 86 01 0D 50 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002500D012E60, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x000002500D018080, 16 bytes long.
 Data: < &#134;  P           > 90 86 01 0D 50 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002500D018690, 992 bytes long.
 Data: <    P   `.  P   > 80 80 01 0D 50 02 00 00 60 2E 01 0D 50 02 00 00 
{93} normal block at 0x000002500D012FE0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x000002500D00FB20, 16 bytes long.
 Data: <&#160;!  P           > A0 21 01 0D 50 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002500D0121A0, 40 bytes long.
 Data: < &#251;  P   &#224;/  P   > 20 FB 00 0D 50 02 00 00 E0 2F 01 0D 50 02 00 00 
{70} normal block at 0x000002500D00F030, 16 bytes long.
 Data: < &#234;&#205; &#247;           > 80 EA CD 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002500D00F210, 16 bytes long.
 Data: <@&#233;&#205; &#247;           > 40 E9 CD 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002500D00FDF0, 16 bytes long.
 Data: <&#248;W&#202; &#247;           > F8 57 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002500D00F530, 16 bytes long.
 Data: <&#216;W&#202; &#247;           > D8 57 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002500D00F2B0, 16 bytes long.
 Data: <P &#202; &#247;           > 50 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002500D00FAD0, 16 bytes long.
 Data: <0 &#202; &#247;           > 30 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002500D00F710, 16 bytes long.
 Data: <&#224; &#202; &#247;           > E0 02 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002500D00F350, 16 bytes long.
 Data: <  &#202; &#247;           > 10 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002500D00F8A0, 16 bytes long.
 Data: <p &#202; &#247;           > 70 04 CA 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002500D00FA80, 16 bytes long.
 Data: < &#192;&#200; &#247;           > 18 C0 C8 0E F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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