Task 38621152

Name p38_2_A23_A08_r0_4-QUICO_ATM_OpenFF_NAGL_p38_2-5-6-RND3251_2
Workunit 31571809
Created 19 Apr 2026, 23:14:09 UTC
Sent 19 Apr 2026, 23:14:16 UTC
Report deadline 24 Apr 2026, 23:14:16 UTC
Received 20 Apr 2026, 9:31:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610900
Run time 10 hours 2 min 3 sec
CPU time 9 hours 4 min 7 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 7,992.16 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 1.16 GB
Peak swap size 9.91 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>7.24.1</core_client_version>
<![CDATA[
<stderr_txt>
19:15:37 (116408): wrapper (7.9.26016): starting
19:15:37 (116408): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A23_A08_0.pdb
QB_A23_A08_0.xml
QB_A23_A08.inpcrd
QB_A23_A08_input.yaml
QB_A23_A08.pdb
QB_A23_A08.prmtop
QB_A23_A08_sys.xml
run.bat
run.sh
19:15:38 (116408): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:15:38 (116408): 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
05:30:28 (116408): C:/Windows/system32/cmd.exe exited; CPU time 32647.906250
05:30:28 (116408): 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: 1063378955 bytes.
Dumping objects ->
{3835498} normal block at 0x000002107F714DB0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835487} normal block at 0x000002107F714C60, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835476} normal block at 0x000002107F714B10, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835465} normal block at 0x000002107F714800, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835454} normal block at 0x000002107F714AA0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835423} normal block at 0x00000210014F54C0, 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) : {3835410} normal block at 0x000002107F70DA70, 8 bytes long.
 Data: <  &#215;     > 00 00 D7 7F 10 02 00 00 
{3833957} normal block at 0x000002107F70D6B0, 8 bytes long.
 Data: <&#160;&#213;o     > A0 D5 6F 7F 10 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002107F7014A0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002107F701C00, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x000002107F715DF0, 16 bytes long.
 Data: < fq             > 88 66 71 7F 10 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002107F715850, 16 bytes long.
 Data: <`fq             > 60 66 71 7F 10 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002107F711050, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x000002107F715760, 16 bytes long.
 Data: <8fq             > 38 66 71 7F 10 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002107F715710, 16 bytes long.
 Data: < fq             > 10 66 71 7F 10 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002107F715620, 16 bytes long.
 Data: <&#232;eq             > E8 65 71 7F 10 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002107F7156C0, 16 bytes long.
 Data: <&#192;eq             > C0 65 71 7F 10 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002107F714E90, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x000002107F7162F0, 16 bytes long.
 Data: <&#168; p             > A8 05 70 7F 10 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002107F711770, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x000002107F7155D0, 16 bytes long.
 Data: <  p             > 80 05 70 7F 10 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002107F716070, 16 bytes long.
 Data: <X p             > 58 05 70 7F 10 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002107F7162A0, 16 bytes long.
 Data: <0 p             > 30 05 70 7F 10 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002107F715800, 16 bytes long.
 Data: <  p             > 08 05 70 7F 10 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002107F716250, 16 bytes long.
 Data: <&#224; p             > E0 04 70 7F 10 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002107F715A30, 16 bytes long.
 Data: <&#184; p             > B8 04 70 7F 10 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002107F710CF0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002107F716200, 16 bytes long.
 Data: <  p             > 90 04 70 7F 10 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002107F700490, 320 bytes long.
 Data: < bq     &#240; q     > 00 62 71 7F 10 02 00 00 F0 0C 71 7F 10 02 00 00 
{274} normal block at 0x000002107F715990, 16 bytes long.
 Data: <&#160;eq             > A0 65 71 7F 10 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002107F7158F0, 16 bytes long.
 Data: <xeq             > 78 65 71 7F 10 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002107F710990, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x000002107F7160C0, 16 bytes long.
 Data: <Peq             > 50 65 71 7F 10 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002107F710FF0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x000002107F7157B0, 16 bytes long.
 Data: < dq             > 98 64 71 7F 10 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002107F7153A0, 16 bytes long.
 Data: <pdq             > 70 64 71 7F 10 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002107F715D50, 16 bytes long.
 Data: <Hdq             > 48 64 71 7F 10 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002107F7161B0, 16 bytes long.
 Data: < dq             > 20 64 71 7F 10 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002107F715530, 16 bytes long.
 Data: <&#248;cq             > F8 63 71 7F 10 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002107F715BC0, 16 bytes long.
 Data: <&#208;cq             > D0 63 71 7F 10 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002107F7159E0, 16 bytes long.
 Data: < Kq             > 80 4B 71 7F 10 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002107F714B80, 40 bytes long.
 Data: <&#224;Yq     &#192;TO     > E0 59 71 7F 10 02 00 00 C0 54 4F 01 10 02 00 00 
{260} normal block at 0x000002107F715940, 16 bytes long.
 Data: <&#176;cq             > B0 63 71 7F 10 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002107F715CB0, 16 bytes long.
 Data: < cq             > 88 63 71 7F 10 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002107F711230, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x000002107F7154E0, 16 bytes long.
 Data: <`cq             > 60 63 71 7F 10 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002107F716360, 992 bytes long.
 Data: <&#224;Tq     0 q     > E0 54 71 7F 10 02 00 00 30 12 71 7F 10 02 00 00 
{92} normal block at 0x000002107F7116B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x000002107F70DDE0, 16 bytes long.
 Data: < &#227;o             > 20 E3 6F 7F 10 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002107F6FE320, 40 bytes long.
 Data: <&#224;&#221;p     &#176; q     > E0 DD 70 7F 10 02 00 00 B0 16 71 7F 10 02 00 00 
{69} normal block at 0x000002107F70DCF0, 16 bytes long.
 Data: < &#234;&#182;d&#246;           > 80 EA B6 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002107F70D7A0, 16 bytes long.
 Data: <@&#233;&#182;d&#246;           > 40 E9 B6 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002107F70D520, 16 bytes long.
 Data: <&#248;W&#179;d&#246;           > F8 57 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002107F70D7F0, 16 bytes long.
 Data: <&#216;W&#179;d&#246;           > D8 57 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002107F70D3E0, 16 bytes long.
 Data: <P &#179;d&#246;           > 50 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002107F70D660, 16 bytes long.
 Data: <0 &#179;d&#246;           > 30 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002107F70DE80, 16 bytes long.
 Data: <&#224; &#179;d&#246;           > E0 02 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002107F70DC50, 16 bytes long.
 Data: <  &#179;d&#246;           > 10 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002107F70D390, 16 bytes long.
 Data: <p &#179;d&#246;           > 70 04 B3 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002107F70D610, 16 bytes long.
 Data: < &#192;&#177;d&#246;           > 18 C0 B1 64 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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