Task 38601662

Name p38_A31_A33_r0_4-QUICO_ATM_GAFF2_NAGL_p38-4-6-RND8702_1
Workunit 31556149
Created 9 Apr 2026, 16:10:05 UTC
Sent 9 Apr 2026, 16:10:10 UTC
Report deadline 14 Apr 2026, 16:10:10 UTC
Received 9 Apr 2026, 20:20:13 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651274
Run time 4 hours 5 min 21 sec
CPU time 3 hours 54 min 28 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,506.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 689.11 MB
Peak swap size 6.86 GB
Peak disk usage 3.31 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
11:15:35 (47116): wrapper (7.9.26016): starting
11:15:35 (47116): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A31_A33_0.pdb
QB_A31_A33_0.xml
QB_A31_A33.inpcrd
QB_A31_A33_input.yaml
QB_A31_A33.pdb
QB_A31_A33.prmtop
QB_A31_A33_sys.xml
run.bat
run.sh
11:15:36 (47116): Library/usr/bin/tar.exe exited; CPU time 0.015625
11:15:36 (47116): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
15:19:52 (47116): C:/Windows/system32/cmd.exe exited; CPU time 14068.015625
15:19:52 (47116): 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: 430704093 bytes.
Dumping objects ->
{3835191} normal block at 0x0000022999335700, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835180} normal block at 0x0000022999335770, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835169} normal block at 0x0000022999335690, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835158} normal block at 0x0000022999335A10, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835147} normal block at 0x0000022999335A80, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835116} normal block at 0x000002299AF4A2C0, 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) : {3835103} normal block at 0x000002299932ECD0, 8 bytes long.
 Data: <  * )   > 00 00 2A 99 29 02 00 00 
{3833953} normal block at 0x000002299932F0E0, 8 bytes long.
 Data: < O&#250;&#154;)   > 20 4F FA 9A 29 02 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000002299931FAC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022999322220, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x0000022999336B70, 16 bytes long.
 Data: < p3 )           > 98 70 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000229993363F0, 16 bytes long.
 Data: <pp3 )           > 70 70 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022999332250, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x0000022999335F90, 16 bytes long.
 Data: <Hp3 )           > 48 70 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000229993369E0, 16 bytes long.
 Data: < p3 )           > 20 70 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022999336710, 16 bytes long.
 Data: <&#248;o3 )           > F8 6F 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000022999335DB0, 16 bytes long.
 Data: <&#208;o3 )           > D0 6F 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022999335AF0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x00000229993366C0, 16 bytes long.
 Data: < R3 )           > 88 52 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000022999332AF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x0000022999335EA0, 16 bytes long.
 Data: <`R3 )           > 60 52 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022999336670, 16 bytes long.
 Data: <8R3 )           > 38 52 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022999336D00, 16 bytes long.
 Data: < R3 )           > 10 52 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022999336620, 16 bytes long.
 Data: <&#232;Q3 )           > E8 51 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022999336580, 16 bytes long.
 Data: <&#192;Q3 )           > C0 51 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000022999336B20, 16 bytes long.
 Data: < Q3 )           > 98 51 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022999332D30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x00000229993365D0, 16 bytes long.
 Data: <pQ3 )           > 70 51 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022999335170, 320 bytes long.
 Data: <&#208;e3 )   0-3 )   > D0 65 33 99 29 02 00 00 30 2D 33 99 29 02 00 00 
{272} normal block at 0x0000022999336AD0, 16 bytes long.
 Data: <&#176;o3 )           > B0 6F 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000022999336940, 16 bytes long.
 Data: < o3 )           > 88 6F 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000229993322B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x0000022999336990, 16 bytes long.
 Data: <`o3 )           > 60 6F 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022999332130, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x0000022999336260, 16 bytes long.
 Data: <&#168;n3 )           > A8 6E 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022999336A30, 16 bytes long.
 Data: < n3 )           > 80 6E 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022999336CB0, 16 bytes long.
 Data: <Xn3 )           > 58 6E 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000229993362B0, 16 bytes long.
 Data: <0n3 )           > 30 6E 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000022999336350, 16 bytes long.
 Data: < n3 )           > 08 6E 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000229993367B0, 16 bytes long.
 Data: <&#224;m3 )           > E0 6D 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000022999336A80, 16 bytes long.
 Data: <&#176;U3 )           > B0 55 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000229993355B0, 40 bytes long.
 Data: < j3 )   &#192;&#162;&#244;&#154;)   > 80 6A 33 99 29 02 00 00 C0 A2 F4 9A 29 02 00 00 
{258} normal block at 0x00000229993360D0, 16 bytes long.
 Data: <&#192;m3 )           > C0 6D 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000022999335E50, 16 bytes long.
 Data: < m3 )           > 98 6D 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022999333030, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x0000022999336530, 16 bytes long.
 Data: <pm3 )           > 70 6D 33 99 29 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000022999336D70, 992 bytes long.
 Data: <0e3 )   003 )   > 30 65 33 99 29 02 00 00 30 30 33 99 29 02 00 00 
{90} normal block at 0x0000022999332490, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000002299932EB90, 16 bytes long.
 Data: <`&#182;1 )           > 60 B6 31 99 29 02 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000002299931B660, 40 bytes long.
 Data: < &#235;2 )    $3 )   > 90 EB 32 99 29 02 00 00 90 24 33 99 29 02 00 00 
{67} normal block at 0x000002299932EEB0, 16 bytes long.
 Data: < &#234;&#167;o&#247;           > 80 EA A7 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002299932EA00, 16 bytes long.
 Data: <@&#233;&#167;o&#247;           > 40 E9 A7 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002299932EFF0, 16 bytes long.
 Data: <&#248;W&#164;o&#247;           > F8 57 A4 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002299932E960, 16 bytes long.
 Data: <&#216;W&#164;o&#247;           > D8 57 A4 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002299932F1D0, 16 bytes long.
 Data: <P &#164;o&#247;           > 50 04 A4 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002299932EB40, 16 bytes long.
 Data: <0 &#164;o&#247;           > 30 04 A4 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002299932EAF0, 16 bytes long.
 Data: <&#224; &#164;o&#247;           > E0 02 A4 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002299932EAA0, 16 bytes long.
 Data: <  &#164;o&#247;           > 10 04 A4 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002299932E780, 16 bytes long.
 Data: <p &#164;o&#247;           > 70 04 A4 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000002299932F360, 16 bytes long.
 Data: < &#192;&#162;o&#247;           > 18 C0 A2 6F F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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