Task 38641605

Name p38_3_A27_A23_r0_2-QUICO_ATM_OpenFF_NAGL_p38_3-5-6-RND5038_0
Workunit 31588746
Created 2 May 2026, 23:31:54 UTC
Sent 2 May 2026, 23:31:56 UTC
Report deadline 7 May 2026, 23:31:56 UTC
Received 3 May 2026, 11:19:08 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 652185
Run time 2 hours 44 min 18 sec
CPU time 2 hours 44 min 12 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,756.39 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 719.37 MB
Peak swap size 6.98 GB
Peak disk usage 3.08 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
10:34:53 (13248): wrapper (7.9.26016): starting
10:34:53 (13248): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A27_A23_0.pdb
QB_A27_A23_0.xml
QB_A27_A23.inpcrd
QB_A27_A23_input.yaml
QB_A27_A23.pdb
QB_A27_A23.prmtop
QB_A27_A23_sys.xml
run.bat
run.sh
10:34:54 (13248): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:34:54 (13248): 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\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:\ProgramData\BOINC\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
13:18:31 (13248): C:/Windows/system32/cmd.exe exited; CPU time 9852.468750
13:18:31 (13248): called boinc_finish(0)
0 bytes in 0 Free Blocks.
538 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: 141020217 bytes.
Dumping objects ->
{3835231} normal block at 0x000002040F2AA220, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835220} normal block at 0x000002040F2A9D50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835209} normal block at 0x000002040F2AA1B0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835198} normal block at 0x000002040F2A9C00, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835187} normal block at 0x000002040F2AA0D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835156} normal block at 0x0000020410F281F0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835145} normal block at 0x000002040F2DEF20, 141 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) : {3835142} normal block at 0x000002040F281530, 8 bytes long.
 Data: <  a     > 00 00 61 0F 04 02 00 00 
{3834545} normal block at 0x000002040F2DEA40, 141 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x000002040F2812B0, 8 bytes long.
 Data: <`0&#251;     > 60 30 FB 10 04 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x000002040F276B40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000002040F277EB0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x000002040F286350, 16 bytes long.
 Data: <&#248;t(             > F8 74 28 0F 04 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002040F287070, 16 bytes long.
 Data: <&#208;t(             > D0 74 28 0F 04 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002040F281DA0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x000002040F2868F0, 16 bytes long.
 Data: <&#168;t(             > A8 74 28 0F 04 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002040F2868A0, 16 bytes long.
 Data: < t(             > 80 74 28 0F 04 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002040F287020, 16 bytes long.
 Data: <Xt(             > 58 74 28 0F 04 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002040F2869E0, 16 bytes long.
 Data: <0t(             > 30 74 28 0F 04 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002040F284F00, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x000002040F286620, 16 bytes long.
 Data: <&#216;&#248;&             > D8 F8 26 0F 04 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002040F281EC0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x000002040F2863A0, 16 bytes long.
 Data: <&#176;&#248;&             > B0 F8 26 0F 04 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002040F286CB0, 16 bytes long.
 Data: < &#248;&             > 88 F8 26 0F 04 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002040F286C60, 16 bytes long.
 Data: <`&#248;&             > 60 F8 26 0F 04 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002040F286580, 16 bytes long.
 Data: <8&#248;&             > 38 F8 26 0F 04 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002040F286C10, 16 bytes long.
 Data: < &#248;&             > 10 F8 26 0F 04 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002040F286FD0, 16 bytes long.
 Data: <&#232;&#247;&             > E8 F7 26 0F 04 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002040F281800, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x000002040F286F80, 16 bytes long.
 Data: <&#192;&#247;&             > C0 F7 26 0F 04 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002040F26F7C0, 320 bytes long.
 Data: < o(       (     > 80 6F 28 0F 04 02 00 00 00 18 28 0F 04 02 00 00 
{277} normal block at 0x000002040F286760, 16 bytes long.
 Data: < t(             > 10 74 28 0F 04 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002040F286BC0, 16 bytes long.
 Data: <&#232;s(             > E8 73 28 0F 04 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002040F2822E0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x000002040F286850, 16 bytes long.
 Data: <&#192;s(             > C0 73 28 0F 04 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002040F2818C0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x000002040F286F30, 16 bytes long.
 Data: < s(             > 08 73 28 0F 04 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002040F286AD0, 16 bytes long.
 Data: <&#224;r(             > E0 72 28 0F 04 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002040F286300, 16 bytes long.
 Data: <&#184;r(             > B8 72 28 0F 04 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002040F2865D0, 16 bytes long.
 Data: < r(             > 90 72 28 0F 04 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002040F286EE0, 16 bytes long.
 Data: <hr(             > 68 72 28 0F 04 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002040F286800, 16 bytes long.
 Data: <@r(             > 40 72 28 0F 04 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002040F2866C0, 16 bytes long.
 Data: <&#208;L(             > D0 4C 28 0F 04 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002040F284CD0, 40 bytes long.
 Data: <&#192;f(     &#240; &#242;     > C0 66 28 0F 04 02 00 00 F0 81 F2 10 04 02 00 00 
{263} normal block at 0x000002040F286D50, 16 bytes long.
 Data: < r(             > 20 72 28 0F 04 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002040F286D00, 16 bytes long.
 Data: <&#248;q(             > F8 71 28 0F 04 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002040F281D40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x000002040F286E90, 16 bytes long.
 Data: <&#208;q(             > D0 71 28 0F 04 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002040F2871D0, 992 bytes long.
 Data: < n(     @ (     > 90 6E 28 0F 04 02 00 00 40 1D 28 0F 04 02 00 00 
{95} normal block at 0x000002040F281740, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x000002040F2814E0, 16 bytes long.
 Data: <0J(             > 30 4A 28 0F 04 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x000002040F284A30, 40 bytes long.
 Data: <&#224; (     @ (     > E0 14 28 0F 04 02 00 00 40 17 28 0F 04 02 00 00 
{72} normal block at 0x000002040F280CC0, 16 bytes long.
 Data: < &#234;&#244;M&#247;           > 80 EA F4 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000002040F281120, 16 bytes long.
 Data: <@&#233;&#244;M&#247;           > 40 E9 F4 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000002040F281260, 16 bytes long.
 Data: <&#248;W&#241;M&#247;           > F8 57 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002040F280DB0, 16 bytes long.
 Data: <&#216;W&#241;M&#247;           > D8 57 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002040F2807C0, 16 bytes long.
 Data: <P &#241;M&#247;           > 50 04 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002040F281440, 16 bytes long.
 Data: <0 &#241;M&#247;           > 30 04 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002040F281030, 16 bytes long.
 Data: <&#224; &#241;M&#247;           > E0 02 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002040F280860, 16 bytes long.
 Data: <  &#241;M&#247;           > 10 04 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002040F280B30, 16 bytes long.
 Data: <p &#241;M&#247;           > 70 04 F1 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002040F2813F0, 16 bytes long.
 Data: < &#192;&#239;M&#247;           > 18 C0 EF 4D F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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