Task 38620715

Name p38_2_A32_A26_r0_2-QUICO_ATM_OpenFF_NAGL_p38_2-3-6-RND5062_0
Workunit 31571835
Created 19 Apr 2026, 11:31:47 UTC
Sent 19 Apr 2026, 11:31:53 UTC
Report deadline 24 Apr 2026, 11:31:53 UTC
Received 21 Apr 2026, 12:45:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 400693
Run time 16 hours 40 min 52 sec
CPU time 16 hours 6 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 4,172.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 651.86 MB
Peak swap size 3.72 GB
Peak disk usage 4.20 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
22:07:04 (2356): wrapper (7.9.26016): starting
22:07:04 (2356): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A32_A26_0.pdb
QB_A32_A26_0.xml
QB_A32_A26.inpcrd
QB_A32_A26_input.yaml
QB_A32_A26.pdb
QB_A32_A26.prmtop
QB_A32_A26_sys.xml
run.bat
run.sh
22:07:08 (2356): Library/usr/bin/tar.exe exited; CPU time 0.000000
22:07:08 (2356): 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
14:43:44 (2356): C:/Windows/system32/cmd.exe exited; CPU time 57980.312500
14:43:44 (2356): called boinc_finish(0)
0 bytes in 0 Free Blocks.
546 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: 678319913 bytes.
Dumping objects ->
{3835132} normal block at 0x00000227FA2A10C0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835121} normal block at 0x00000227FA2A1980, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835110} normal block at 0x00000227FA2A0C60, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835099} normal block at 0x00000227FA2A12F0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835088} normal block at 0x00000227FA2A13D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835057} normal block at 0x00000227FA396EA0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835046} normal block at 0x00000227F883FC20, 145 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) : {3835043} normal block at 0x00000227F87E8D00, 8 bytes long.
 Data: <  z&#248;'   > 00 00 7A F8 27 02 00 00 
{3834495} normal block at 0x00000227F883E630, 145 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833955} normal block at 0x00000227F87E8530, 8 bytes long.
 Data: <&#192;,?&#250;'   > C0 2C 3F FA 27 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x00000227F87F20F0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000227F87EE9A0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x00000227F87F3DB0, 16 bytes long.
 Data: < G &#248;'           > 98 47 7F F8 27 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000227F87F3B80, 16 bytes long.
 Data: <pG &#248;'           > 70 47 7F F8 27 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000227F87EF570, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x00000227F87F2F50, 16 bytes long.
 Data: <HG &#248;'           > 48 47 7F F8 27 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000227F87F3C20, 16 bytes long.
 Data: < G &#248;'           > 20 47 7F F8 27 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000227F87F3900, 16 bytes long.
 Data: <&#248;F &#248;'           > F8 46 7F F8 27 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000227F87F38B0, 16 bytes long.
 Data: <&#208;F &#248;'           > D0 46 7F F8 27 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000227F87ED350, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x00000227F87F36D0, 16 bytes long.
 Data: <h`}&#248;'           > 68 60 7D F8 27 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000227F87EF8D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x00000227F87F3540, 16 bytes long.
 Data: <@`}&#248;'           > 40 60 7D F8 27 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000227F87F3860, 16 bytes long.
 Data: < `}&#248;'           > 18 60 7D F8 27 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000227F87F3590, 16 bytes long.
 Data: <&#240;_}&#248;'           > F0 5F 7D F8 27 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000227F87F3A40, 16 bytes long.
 Data: <&#200;_}&#248;'           > C8 5F 7D F8 27 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000227F87F34A0, 16 bytes long.
 Data: <&#160;_}&#248;'           > A0 5F 7D F8 27 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000227F87F37C0, 16 bytes long.
 Data: <x_}&#248;'           > 78 5F 7D F8 27 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000227F87EF330, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x00000227F87F30E0, 16 bytes long.
 Data: <P_}&#248;'           > 50 5F 7D F8 27 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000227F87D5F50, 320 bytes long.
 Data: <&#224;0 &#248;'   0&#243;~&#248;'   > E0 30 7F F8 27 02 00 00 30 F3 7E F8 27 02 00 00 
{273} normal block at 0x00000227F87F34F0, 16 bytes long.
 Data: <&#176;F &#248;'           > B0 46 7F F8 27 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000227F87F32C0, 16 bytes long.
 Data: < F &#248;'           > 88 46 7F F8 27 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000227F87EECD0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x00000227F87F3680, 16 bytes long.
 Data: <`F &#248;'           > 60 46 7F F8 27 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000227F87EED90, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x00000227F87F3B30, 16 bytes long.
 Data: <&#168;E &#248;'           > A8 45 7F F8 27 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000227F87F35E0, 16 bytes long.
 Data: < E &#248;'           > 80 45 7F F8 27 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000227F87F3270, 16 bytes long.
 Data: <XE &#248;'           > 58 45 7F F8 27 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000227F87F3D60, 16 bytes long.
 Data: <0E &#248;'           > 30 45 7F F8 27 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000227F87F3090, 16 bytes long.
 Data: < E &#248;'           > 08 45 7F F8 27 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000227F87F3450, 16 bytes long.
 Data: <&#224;D &#248;'           > E0 44 7F F8 27 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000227F87F39A0, 16 bytes long.
 Data: < &#216;~&#248;'           > 90 D8 7E F8 27 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000227F87ED890, 40 bytes long.
 Data: <&#160;9 &#248;'   &#160;n9&#250;'   > A0 39 7F F8 27 02 00 00 A0 6E 39 FA 27 02 00 00 
{259} normal block at 0x00000227F87F31D0, 16 bytes long.
 Data: <&#192;D &#248;'           > C0 44 7F F8 27 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000227F87F3E00, 16 bytes long.
 Data: < D &#248;'           > 98 44 7F F8 27 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000227F87EF870, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x00000227F87F3040, 16 bytes long.
 Data: <pD &#248;'           > 70 44 7F F8 27 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000227F87F4470, 992 bytes long.
 Data: <@0 &#248;'   p&#248;~&#248;'   > 40 30 7F F8 27 02 00 00 70 F8 7E F8 27 02 00 00 
{91} normal block at 0x00000227F87EF690, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x00000227F87E8350, 16 bytes long.
 Data: < &#213;~&#248;'           > 10 D5 7E F8 27 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x00000227F87ED510, 40 bytes long.
 Data: <P&#131;~&#248;'    &#246;~&#248;'   > 50 83 7E F8 27 02 00 00 90 F6 7E F8 27 02 00 00 
{68} normal block at 0x00000227F87E8710, 16 bytes long.
 Data: < &#234;	i&#247;           > 80 EA 09 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000227F87E8CB0, 16 bytes long.
 Data: <@&#233;	i&#247;           > 40 E9 09 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000227F87E84E0, 16 bytes long.
 Data: <&#248;W i&#247;           > F8 57 06 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000227F87E89E0, 16 bytes long.
 Data: <&#216;W i&#247;           > D8 57 06 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000227F87E8210, 16 bytes long.
 Data: <P  i&#247;           > 50 04 06 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000227F87E9160, 16 bytes long.
 Data: <0  i&#247;           > 30 04 06 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000227F87E8BC0, 16 bytes long.
 Data: <&#224;  i&#247;           > E0 02 06 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000227F87E8E90, 16 bytes long.
 Data: <   i&#247;           > 10 04 06 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000227F87E8760, 16 bytes long.
 Data: <p  i&#247;           > 70 04 06 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000227F87E8F30, 16 bytes long.
 Data: < &#192; i&#247;           > 18 C0 04 69 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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