Task 38601317

Name p38_A12_A31_r0_5-QUICO_ATM_GAFF2_NAGL_p38-3-6-RND3221_0
Workunit 31555913
Created 9 Apr 2026, 12:35:26 UTC
Sent 9 Apr 2026, 12:35:30 UTC
Report deadline 14 Apr 2026, 12:35:30 UTC
Received 9 Apr 2026, 20:20:14 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 556595
Run time 3 hours 0 min 47 sec
CPU time 3 hours 0 min 47 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 35,921.84 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 705.90 MB
Peak swap size 12.92 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
12:23:06 (73244): wrapper (7.9.26016): starting
12:23:06 (73244): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A12_A31_0.pdb
QB_A12_A31_0.xml
QB_A12_A31.inpcrd
QB_A12_A31_input.yaml
QB_A12_A31.pdb
QB_A12_A31.prmtop
QB_A12_A31_sys.xml
run.bat
run.sh
12:23:07 (73244): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:23:07 (73244): 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
tar: r*/*.dcd: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
15:19:56 (73244): C:/Windows/system32/cmd.exe exited; CPU time 10847.656250
15:19:56 (73244): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 202840547 bytes.
Dumping objects ->
{3835538} normal block at 0x00000272282B5B70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835527} normal block at 0x00000272282B5B00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835516} normal block at 0x00000272282B54E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835505} normal block at 0x00000272282B5470, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835494} normal block at 0x00000272282B5A90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835463} normal block at 0x0000027229FC7870, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835452} normal block at 0x0000027229FDF300, 102 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) : {3835449} normal block at 0x00000272282AC340, 8 bytes long.
 Data: <  &#131;(r   > 00 00 83 28 72 02 00 00 
{3834671} normal block at 0x0000027229FDF9E0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833943} normal block at 0x00000272282AC980, 8 bytes long.
 Data: <p&#227;&#237;)r   > 70 E3 ED 29 72 02 00 00 
..\zip\boinc_zip.cpp(122) : {303} normal block at 0x00000272282B0A70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002722829F2C0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{287} normal block at 0x00000272282B5F00, 16 bytes long.
 Data: < q+(r           > 18 71 2B 28 72 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000272282B63B0, 16 bytes long.
 Data: <&#240;p+(r           > F0 70 2B 28 72 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000272282AF9C0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{284} normal block at 0x00000272282B68B0, 16 bytes long.
 Data: <&#200;p+(r           > C8 70 2B 28 72 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000272282B6090, 16 bytes long.
 Data: <&#160;p+(r           > A0 70 2B 28 72 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000272282B6860, 16 bytes long.
 Data: <xp+(r           > 78 70 2B 28 72 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000272282B65E0, 16 bytes long.
 Data: <Pp+(r           > 50 70 2B 28 72 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000272282B58D0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{279} normal block at 0x00000272282B6BD0, 16 bytes long.
 Data: <  *(r           > 08 01 2A 28 72 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000272282AF480, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{277} normal block at 0x00000272282B67C0, 16 bytes long.
 Data: <&#224; *(r           > E0 00 2A 28 72 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000272282B6270, 16 bytes long.
 Data: <&#184; *(r           > B8 00 2A 28 72 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000272282B5E10, 16 bytes long.
 Data: <  *(r           > 90 00 2A 28 72 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000272282B6770, 16 bytes long.
 Data: <h *(r           > 68 00 2A 28 72 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000272282B5F50, 16 bytes long.
 Data: <@ *(r           > 40 00 2A 28 72 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000272282B6900, 16 bytes long.
 Data: <  *(r           > 18 00 2A 28 72 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000272282AF960, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{269} normal block at 0x00000272282B6400, 16 bytes long.
 Data: <&#240;&#255;)(r           > F0 FF 29 28 72 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002722829FFF0, 320 bytes long.
 Data: < d+(r   `&#249;*(r   > 00 64 2B 28 72 02 00 00 60 F9 2A 28 72 02 00 00 
{267} normal block at 0x00000272282B6680, 16 bytes long.
 Data: <0p+(r           > 30 70 2B 28 72 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000272282B61D0, 16 bytes long.
 Data: < p+(r           > 08 70 2B 28 72 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000272282AF840, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{264} normal block at 0x00000272282B6590, 16 bytes long.
 Data: <&#224;o+(r           > E0 6F 2B 28 72 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000272282AF600, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{262} normal block at 0x00000272282B64A0, 16 bytes long.
 Data: <(o+(r           > 28 6F 2B 28 72 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000272282B6040, 16 bytes long.
 Data: < o+(r           > 00 6F 2B 28 72 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000272282B6180, 16 bytes long.
 Data: <&#216;n+(r           > D8 6E 2B 28 72 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000272282B6220, 16 bytes long.
 Data: <&#176;n+(r           > B0 6E 2B 28 72 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000272282B6540, 16 bytes long.
 Data: < n+(r           > 88 6E 2B 28 72 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000272282B6810, 16 bytes long.
 Data: <`n+(r           > 60 6E 2B 28 72 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x00000272282B6720, 16 bytes long.
 Data: <PU+(r           > 50 55 2B 28 72 02 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x00000272282B5550, 40 bytes long.
 Data: < g+(r   px&#252;)r   > 20 67 2B 28 72 02 00 00 70 78 FC 29 72 02 00 00 
{253} normal block at 0x00000272282B6130, 16 bytes long.
 Data: <@n+(r           > 40 6E 2B 28 72 02 00 00 00 00 00 00 00 00 00 00 
{252} normal block at 0x00000272282B5DC0, 16 bytes long.
 Data: < n+(r           > 18 6E 2B 28 72 02 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x00000272282AFE40, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{250} normal block at 0x00000272282B66D0, 16 bytes long.
 Data: <&#240;m+(r           > F0 6D 2B 28 72 02 00 00 00 00 00 00 00 00 00 00 
{249} normal block at 0x00000272282B6DF0, 992 bytes long.
 Data: <&#208;f+(r   @&#254;*(r   > D0 66 2B 28 72 02 00 00 40 FE 2A 28 72 02 00 00 
{85} normal block at 0x00000272282AF060, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{84} normal block at 0x00000272282AC840, 16 bytes long.
 Data: <&#240;&#224;)(r           > F0 E0 29 28 72 02 00 00 00 00 00 00 00 00 00 00 
{83} normal block at 0x000002722829E0F0, 40 bytes long.
 Data: <@&#200;*(r   `&#240;*(r   > 40 C8 2A 28 72 02 00 00 60 F0 2A 28 72 02 00 00 
{62} normal block at 0x00000272282ACC50, 16 bytes long.
 Data: < &#234;&#132; &#246;           > 80 EA 84 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000272282AC750, 16 bytes long.
 Data: <@&#233;&#132; &#246;           > 40 E9 84 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000272282ACE80, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x00000272282ACE30, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x00000272282AC1B0, 16 bytes long.
 Data: <P   &#246;           > 50 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x00000272282AC890, 16 bytes long.
 Data: <0   &#246;           > 30 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x00000272282AC7F0, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x00000272282ACDE0, 16 bytes long.
 Data: <    &#246;           > 10 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x00000272282ACC00, 16 bytes long.
 Data: <p   &#246;           > 70 04 81 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x00000272282AC930, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 7F 11 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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