Task 38640031

Name p38_3_A32_A23_r0_2-QUICO_ATM_OpenFF_NAGL_p38_3-4-6-RND3272_1
Workunit 31587464
Created 1 May 2026, 6:05:37 UTC
Sent 1 May 2026, 6:05:43 UTC
Report deadline 6 May 2026, 6:05:43 UTC
Received 1 May 2026, 22:07:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 610880
Run time 15 hours 51 min 44 sec
CPU time 15 hours 51 min 42 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 8,879.47 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 686.58 MB
Peak swap size 12.77 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
08:16:19 (21944): wrapper (7.9.26016): starting
08:16:19 (21944): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A23_0.pdb
QB_A32_A23_0.xml
QB_A32_A23.inpcrd
QB_A32_A23_input.yaml
QB_A32_A23.pdb
QB_A32_A23.prmtop
QB_A32_A23_sys.xml
run.bat
run.sh
08:16:21 (21944): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:16:21 (21944): 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 'E:\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 'E:\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
00:06:34 (21944): C:/Windows/system32/cmd.exe exited; CPU time 57102.109375
00:06:34 (21944): called boinc_finish(0)
0 bytes in 0 Free Blocks.
376 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: 788536931 bytes.
Dumping objects ->
{3835314} normal block at 0x000002A0885F49F0, 48 bytes long.
 Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835303} normal block at 0x000002A08A486D90, 32 bytes long.
 Data: <HOME=E:\BOINC\sl> 48 4F 4D 45 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835292} normal block at 0x000002A08A4869D0, 32 bytes long.
 Data: <TMP=E:\BOINC\slo> 54 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 6F 
{3835281} normal block at 0x000002A08A486F10, 32 bytes long.
 Data: <TEMP=E:\BOINC\sl> 54 45 4D 50 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835270} normal block at 0x000002A08A486E50, 32 bytes long.
 Data: <TMPDIR=E:\BOINC\> 54 4D 50 44 49 52 3D 45 3A 5C 42 4F 49 4E 43 5C 
{3835239} normal block at 0x000002A0885F4830, 48 bytes long.
 Data: <PATH=E:\BOINC\sl> 50 41 54 48 3D 45 3A 5C 42 4F 49 4E 43 5C 73 6C 
{3835228} normal block at 0x000002A08A44D8A0, 100 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) : {3835225} normal block at 0x000002A0885EDE40, 8 bytes long.
 Data: <  &#177; &#160;   > 00 00 B1 88 A0 02 00 00 
{3834578} normal block at 0x000002A08A44C0E0, 100 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000002A0885ED850, 8 bytes long.
 Data: <`&#207;] &#160;   > 60 CF 5D 88 A0 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002A0885E0B10, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002A0885E21A0, 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 0x000002A0885F6140, 16 bytes long.
 Data: <&#232;h_ &#160;           > E8 68 5F 88 A0 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A0885F5FB0, 16 bytes long.
 Data: <&#192;h_ &#160;           > C0 68 5F 88 A0 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A0885F08E0, 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 0x000002A0885F5DD0, 16 bytes long.
 Data: < h_ &#160;           > 98 68 5F 88 A0 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A0885F5E20, 16 bytes long.
 Data: <ph_ &#160;           > 70 68 5F 88 A0 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A0885F5920, 16 bytes long.
 Data: <Hh_ &#160;           > 48 68 5F 88 A0 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A0885F60F0, 16 bytes long.
 Data: < h_ &#160;           > 20 68 5F 88 A0 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A0885F48A0, 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 0x000002A0885F56F0, 16 bytes long.
 Data: <(&#197;] &#160;           > 28 C5 5D 88 A0 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A0885F0E20, 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 0x000002A0885F5EC0, 16 bytes long.
 Data: < &#197;] &#160;           > 00 C5 5D 88 A0 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A0885F5A60, 16 bytes long.
 Data: <&#216;&#196;] &#160;           > D8 C4 5D 88 A0 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A0885F5E70, 16 bytes long.
 Data: <&#176;&#196;] &#160;           > B0 C4 5D 88 A0 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A0885F5BF0, 16 bytes long.
 Data: < &#196;] &#160;           > 88 C4 5D 88 A0 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A0885F5B50, 16 bytes long.
 Data: <`&#196;] &#160;           > 60 C4 5D 88 A0 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A0885F64B0, 16 bytes long.
 Data: <8&#196;] &#160;           > 38 C4 5D 88 A0 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A0885F0A60, 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 0x000002A0885F6460, 16 bytes long.
 Data: < &#196;] &#160;           > 10 C4 5D 88 A0 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A0885DC410, 320 bytes long.
 Data: <`d_ &#160;   ` _ &#160;   > 60 64 5F 88 A0 02 00 00 60 0A 5F 88 A0 02 00 00 
{274} normal block at 0x000002A0885F5A10, 16 bytes long.
 Data: < h_ &#160;           > 00 68 5F 88 A0 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A0885F6050, 16 bytes long.
 Data: <&#216;g_ &#160;           > D8 67 5F 88 A0 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A0885F0B80, 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 0x000002A0885F6370, 16 bytes long.
 Data: <&#176;g_ &#160;           > B0 67 5F 88 A0 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A0885F1360, 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 0x000002A0885F62D0, 16 bytes long.
 Data: <&#248;f_ &#160;           > F8 66 5F 88 A0 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A0885F5BA0, 16 bytes long.
 Data: <&#208;f_ &#160;           > D0 66 5F 88 A0 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A0885F5D80, 16 bytes long.
 Data: <&#168;f_ &#160;           > A8 66 5F 88 A0 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A0885F5970, 16 bytes long.
 Data: < f_ &#160;           > 80 66 5F 88 A0 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A0885F5D30, 16 bytes long.
 Data: <Xf_ &#160;           > 58 66 5F 88 A0 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A0885F56A0, 16 bytes long.
 Data: <0f_ &#160;           > 30 66 5F 88 A0 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A0885F59C0, 16 bytes long.
 Data: <&#192;G_ &#160;           > C0 47 5F 88 A0 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A0885F47C0, 40 bytes long.
 Data: <&#192;Y_ &#160;   0H_ &#160;   > C0 59 5F 88 A0 02 00 00 30 48 5F 88 A0 02 00 00 
{260} normal block at 0x000002A0885F58D0, 16 bytes long.
 Data: < f_ &#160;           > 10 66 5F 88 A0 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A0885F5600, 16 bytes long.
 Data: <&#232;e_ &#160;           > E8 65 5F 88 A0 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002A0885F1300, 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 0x000002A0885F5C40, 16 bytes long.
 Data: <&#192;e_ &#160;           > C0 65 5F 88 A0 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002A0885F65C0, 992 bytes long.
 Data: <@\_ &#160;     _ &#160;   > 40 5C 5F 88 A0 02 00 00 00 13 5F 88 A0 02 00 00 
{92} normal block at 0x000002A0885F15A0, 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 0x000002A0885ED350, 16 bytes long.
 Data: <&#192; _ &#160;           > C0 06 5F 88 A0 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002A0885F06C0, 40 bytes long.
 Data: <P&#211;^ &#160;   &#160; _ &#160;   > 50 D3 5E 88 A0 02 00 00 A0 15 5F 88 A0 02 00 00 
{69} normal block at 0x000002A0885EDAD0, 16 bytes long.
 Data: < &#234;&#232;;&#247;           > 80 EA E8 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A0885ED120, 16 bytes long.
 Data: <@&#233;&#232;;&#247;           > 40 E9 E8 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A0885ED670, 16 bytes long.
 Data: <&#248;W&#229;;&#247;           > F8 57 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A0885EDCB0, 16 bytes long.
 Data: <&#216;W&#229;;&#247;           > D8 57 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A0885ED260, 16 bytes long.
 Data: <P &#229;;&#247;           > 50 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A0885ED710, 16 bytes long.
 Data: <0 &#229;;&#247;           > 30 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A0885ED210, 16 bytes long.
 Data: <&#224; &#229;;&#247;           > E0 02 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A0885ED800, 16 bytes long.
 Data: <  &#229;;&#247;           > 10 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A0885ED080, 16 bytes long.
 Data: <p &#229;;&#247;           > 70 04 E5 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002A0885ED4E0, 16 bytes long.
 Data: < &#192;&#227;;&#247;           > 18 C0 E3 3B F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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