Task 38599716

Name p38_A30_A33_r0_3-QUICO_ATM_GAFF2_NAGL_p38-2-6-RND3922_0
Workunit 31554574
Created 8 Apr 2026, 20:25:35 UTC
Sent 8 Apr 2026, 20:25:40 UTC
Report deadline 13 Apr 2026, 20:25:40 UTC
Received 9 Apr 2026, 0:23:55 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 650109
Run time 3 hours 58 min 15 sec
CPU time 4 hours 21 min 20 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 109,329.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 668.77 MB
Peak swap size 19.02 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
03:26:34 (21488): wrapper (7.9.26016): starting
03:26:34 (21488): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A33_0.pdb
QB_A30_A33_0.xml
QB_A30_A33.inpcrd
QB_A30_A33_input.yaml
QB_A30_A33.pdb
QB_A30_A33.prmtop
QB_A30_A33_sys.xml
run.bat
run.sh
03:26:35 (21488): Library/usr/bin/tar.exe exited; CPU time 0.015625
03:26:35 (21488): 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
07:23:37 (21488): C:/Windows/system32/cmd.exe exited; CPU time 15680.468750
07:23:37 (21488): 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: 180124451 bytes.
Dumping objects ->
{3835337} normal block at 0x000002BA7F566080, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835326} normal block at 0x000002BA7F565910, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835315} normal block at 0x000002BA7F5666A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835304} normal block at 0x000002BA7F565C20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x000002BA7F565F30, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835262} normal block at 0x000002BA7FE6AFB0, 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) : {3835249} normal block at 0x000002BA7F537180, 8 bytes long.
 Data: <  E &#186;   > 00 00 45 7F BA 02 00 00 
{3833957} normal block at 0x000002BA7F537130, 8 bytes long.
 Data: <&#224;&#231;&#220; &#186;   > E0 E7 DC 7F BA 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002BA7F5413D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002BA7F52CDF0, 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 0x000002BA7F542B90, 16 bytes long.
 Data: < 6T &#186;           > 08 36 54 7F BA 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002BA7F542F00, 16 bytes long.
 Data: <&#224;5T &#186;           > E0 35 54 7F BA 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002BA7F53AF70, 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 0x000002BA7F542C80, 16 bytes long.
 Data: <&#184;5T &#186;           > B8 35 54 7F BA 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002BA7F542A50, 16 bytes long.
 Data: < 5T &#186;           > 90 35 54 7F BA 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002BA7F542D20, 16 bytes long.
 Data: <h5T &#186;           > 68 35 54 7F BA 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002BA7F5425A0, 16 bytes long.
 Data: <@5T &#186;           > 40 35 54 7F BA 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002BA7F53D2A0, 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 0x000002BA7F542960, 16 bytes long.
 Data: <&#168;&#172;R &#186;           > A8 AC 52 7F BA 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002BA7F53B510, 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 0x000002BA7F542CD0, 16 bytes long.
 Data: < &#172;R &#186;           > 80 AC 52 7F BA 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002BA7F5429B0, 16 bytes long.
 Data: <X&#172;R &#186;           > 58 AC 52 7F BA 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002BA7F542910, 16 bytes long.
 Data: <0&#172;R &#186;           > 30 AC 52 7F BA 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002BA7F542E60, 16 bytes long.
 Data: < &#172;R &#186;           > 08 AC 52 7F BA 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002BA7F542550, 16 bytes long.
 Data: <&#224;&#171;R &#186;           > E0 AB 52 7F BA 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002BA7F543130, 16 bytes long.
 Data: <&#184;&#171;R &#186;           > B8 AB 52 7F BA 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002BA7F53BDB0, 32 bytes long.
 Data: <CUDA_DEVICE=3 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 33 00 50 55 
{276} normal block at 0x000002BA7F542EB0, 16 bytes long.
 Data: < &#171;R &#186;           > 90 AB 52 7F BA 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002BA7F52AB90, 320 bytes long.
 Data: <&#176;.T &#186;   &#176;&#189;S &#186;   > B0 2E 54 7F BA 02 00 00 B0 BD 53 7F BA 02 00 00 
{274} normal block at 0x000002BA7F5431D0, 16 bytes long.
 Data: < 5T &#186;           > 20 35 54 7F BA 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002BA7F542690, 16 bytes long.
 Data: <&#248;4T &#186;           > F8 34 54 7F BA 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002BA7F53BD50, 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 0x000002BA7F542E10, 16 bytes long.
 Data: <&#208;4T &#186;           > D0 34 54 7F BA 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002BA7F53B150, 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 0x000002BA7F542500, 16 bytes long.
 Data: < 4T &#186;           > 18 34 54 7F BA 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002BA7F5423C0, 16 bytes long.
 Data: <&#240;3T &#186;           > F0 33 54 7F BA 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002BA7F5428C0, 16 bytes long.
 Data: <&#200;3T &#186;           > C8 33 54 7F BA 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002BA7F542640, 16 bytes long.
 Data: <&#160;3T &#186;           > A0 33 54 7F BA 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002BA7F542820, 16 bytes long.
 Data: <x3T &#186;           > 78 33 54 7F BA 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002BA7F542A00, 16 bytes long.
 Data: <P3T &#186;           > 50 33 54 7F BA 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002BA7F542D70, 16 bytes long.
 Data: <`&#205;S &#186;           > 60 CD 53 7F BA 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002BA7F53CD60, 40 bytes long.
 Data: <p-T &#186;   &#176;&#175;&#230; &#186;   > 70 2D 54 7F BA 02 00 00 B0 AF E6 7F BA 02 00 00 
{260} normal block at 0x000002BA7F542870, 16 bytes long.
 Data: <03T &#186;           > 30 33 54 7F BA 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002BA7F5424B0, 16 bytes long.
 Data: < 3T &#186;           > 08 33 54 7F BA 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002BA7F53B5D0, 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 0x000002BA7F542370, 16 bytes long.
 Data: <&#224;2T &#186;           > E0 32 54 7F BA 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002BA7F5432E0, 992 bytes long.
 Data: <p#T &#186;   &#208;&#181;S &#186;   > 70 23 54 7F BA 02 00 00 D0 B5 53 7F BA 02 00 00 
{92} normal block at 0x000002BA7F53B0F0, 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 0x000002BA7F536280, 16 bytes long.
 Data: <0&#210;S &#186;           > 30 D2 53 7F BA 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002BA7F53D230, 40 bytes long.
 Data: < bS &#186;   &#240;&#176;S &#186;   > 80 62 53 7F BA 02 00 00 F0 B0 53 7F BA 02 00 00 
{69} normal block at 0x000002BA7F536B90, 16 bytes long.
 Data: < &#234;&#184;&#192;&#247;           > 80 EA B8 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002BA7F5370E0, 16 bytes long.
 Data: <@&#233;&#184;&#192;&#247;           > 40 E9 B8 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002BA7F536460, 16 bytes long.
 Data: <&#248;W&#181;&#192;&#247;           > F8 57 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002BA7F536B40, 16 bytes long.
 Data: <&#216;W&#181;&#192;&#247;           > D8 57 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002BA7F5363C0, 16 bytes long.
 Data: <P &#181;&#192;&#247;           > 50 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002BA7F536FF0, 16 bytes long.
 Data: <0 &#181;&#192;&#247;           > 30 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002BA7F536AF0, 16 bytes long.
 Data: <&#224; &#181;&#192;&#247;           > E0 02 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002BA7F536BE0, 16 bytes long.
 Data: <  &#181;&#192;&#247;           > 10 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002BA7F536780, 16 bytes long.
 Data: <p &#181;&#192;&#247;           > 70 04 B5 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002BA7F536A00, 16 bytes long.
 Data: < &#192;&#179;&#192;&#247;           > 18 C0 B3 C0 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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