Task 38608450

Name p38_A12_A31_r0_1-QUICO_ATM_GAFF2_NAGL_p38-3-6-RND7666_3
Workunit 31555156
Created 14 Apr 2026, 16:18:18 UTC
Sent 14 Apr 2026, 16:18:46 UTC
Report deadline 19 Apr 2026, 16:18:46 UTC
Received 15 Apr 2026, 21:57:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 631341
Run time 4 hours 57 min 19 sec
CPU time 4 hours 57 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 29,151.44 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 696.37 MB
Peak swap size 14.38 GB
Peak disk usage 3.05 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
19:10:29 (12372): wrapper (7.9.26016): starting
19:10:29 (12372): 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
19:10:31 (12372): Library/usr/bin/tar.exe exited; CPU time 0.000000
19:10:31 (12372): 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_GPUGRID\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_GPUGRID\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
23:56:51 (12372): C:/Windows/system32/cmd.exe exited; CPU time 17839.000000
23:56:51 (12372): called boinc_finish(0)
0 bytes in 0 Free Blocks.
632 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: 232809561 bytes.
Dumping objects ->
{3835304} normal block at 0x00000157DDE8AC10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835293} normal block at 0x00000157DBFB7840, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835282} normal block at 0x00000157DBFB7760, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835271} normal block at 0x00000157DBFB7450, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835260} normal block at 0x00000157DBFB7610, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835229} normal block at 0x00000157DDE8AA10, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835218} normal block at 0x00000157DDF16050, 180 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) : {3835215} normal block at 0x00000157DBFAE380, 8 bytes long.
 Data: <  &#246;&#219;W   > 00 00 F6 DB 57 01 00 00 
{3834590} normal block at 0x00000157DDF15420, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x00000157DBFAE4C0, 8 bytes long.
 Data: < j&#241;&#221;W   > 90 6A F1 DD 57 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x00000157DBFA1810, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000157DBFA26E0, 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 0x00000157DBFB7FD0, 16 bytes long.
 Data: <H&#143;&#251;&#219;W           > 48 8F FB DB 57 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000157DBFB80C0, 16 bytes long.
 Data: < &#143;&#251;&#219;W           > 20 8F FB DB 57 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000157DBFB0320, 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 0x00000157DBFB8390, 16 bytes long.
 Data: <&#248;&#142;&#251;&#219;W           > F8 8E FB DB 57 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000157DBFB7DF0, 16 bytes long.
 Data: <&#208;&#142;&#251;&#219;W           > D0 8E FB DB 57 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000157DBFB7C60, 16 bytes long.
 Data: <&#168;&#142;&#251;&#219;W           > A8 8E FB DB 57 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000157DBFB8020, 16 bytes long.
 Data: < &#142;&#251;&#219;W           > 80 8E FB DB 57 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x00000157DBFB77D0, 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 0x00000157DBFB8700, 16 bytes long.
 Data: <x&#200;&#249;&#219;W           > 78 C8 F9 DB 57 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000157DBFAFEA0, 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 0x00000157DBFB87F0, 16 bytes long.
 Data: <P&#200;&#249;&#219;W           > 50 C8 F9 DB 57 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000157DBFB7DA0, 16 bytes long.
 Data: <(&#200;&#249;&#219;W           > 28 C8 F9 DB 57 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000157DBFB8570, 16 bytes long.
 Data: < &#200;&#249;&#219;W           > 00 C8 F9 DB 57 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000157DBFB7F80, 16 bytes long.
 Data: <&#216;&#199;&#249;&#219;W           > D8 C7 F9 DB 57 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000157DBFB7E90, 16 bytes long.
 Data: <&#176;&#199;&#249;&#219;W           > B0 C7 F9 DB 57 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000157DBFB86B0, 16 bytes long.
 Data: < &#199;&#249;&#219;W           > 88 C7 F9 DB 57 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x00000157DBFAFC00, 32 bytes long.
 Data: <CUDA_DEVICE=1 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 31 00 50 55 
{276} normal block at 0x00000157DBFB8160, 16 bytes long.
 Data: <`&#199;&#249;&#219;W           > 60 C7 F9 DB 57 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000157DBF9C760, 320 bytes long.
 Data: <` &#251;&#219;W    &#252;&#250;&#219;W   > 60 81 FB DB 57 01 00 00 00 FC FA DB 57 01 00 00 
{274} normal block at 0x00000157DBFB8430, 16 bytes long.
 Data: <`&#142;&#251;&#219;W           > 60 8E FB DB 57 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000157DBFB8520, 16 bytes long.
 Data: <8&#142;&#251;&#219;W           > 38 8E FB DB 57 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x00000157DBFB02C0, 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 0x00000157DBFB8930, 16 bytes long.
 Data: < &#142;&#251;&#219;W           > 10 8E FB DB 57 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000157DBFAFA20, 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 0x00000157DBFB84D0, 16 bytes long.
 Data: <X&#141;&#251;&#219;W           > 58 8D FB DB 57 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000157DBFB7EE0, 16 bytes long.
 Data: <0&#141;&#251;&#219;W           > 30 8D FB DB 57 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000157DBFB8660, 16 bytes long.
 Data: < &#141;&#251;&#219;W           > 08 8D FB DB 57 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000157DBFB8070, 16 bytes long.
 Data: <&#224;&#140;&#251;&#219;W           > E0 8C FB DB 57 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000157DBFB8980, 16 bytes long.
 Data: <&#184;&#140;&#251;&#219;W           > B8 8C FB DB 57 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000157DBFB8BB0, 16 bytes long.
 Data: < &#140;&#251;&#219;W           > 90 8C FB DB 57 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000157DBFB8B10, 16 bytes long.
 Data: <&#192;t&#251;&#219;W           > C0 74 FB DB 57 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000157DBFB74C0, 40 bytes long.
 Data: < &#139;&#251;&#219;W    &#170;&#232;&#221;W   > 10 8B FB DB 57 01 00 00 10 AA E8 DD 57 01 00 00 
{260} normal block at 0x00000157DBFB8890, 16 bytes long.
 Data: <p&#140;&#251;&#219;W           > 70 8C FB DB 57 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000157DBFB7CB0, 16 bytes long.
 Data: <H&#140;&#251;&#219;W           > 48 8C FB DB 57 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x00000157DBFAFB40, 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 0x00000157DBFB8610, 16 bytes long.
 Data: < &#140;&#251;&#219;W           > 20 8C FB DB 57 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x00000157DBFB8C20, 992 bytes long.
 Data: < &#134;&#251;&#219;W   @&#251;&#250;&#219;W   > 10 86 FB DB 57 01 00 00 40 FB FA DB 57 01 00 00 
{92} normal block at 0x00000157DBFAFC60, 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 0x00000157DBFADC50, 16 bytes long.
 Data: < &#143;&#249;&#219;W           > 80 8F F9 DB 57 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x00000157DBF98F80, 40 bytes long.
 Data: <P&#220;&#250;&#219;W   `&#252;&#250;&#219;W   > 50 DC FA DB 57 01 00 00 60 FC FA DB 57 01 00 00 
{69} normal block at 0x00000157DBFADAC0, 16 bytes long.
 Data: < &#234; &#181;&#246;           > 80 EA 1D B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000157DBFADE30, 16 bytes long.
 Data: <@&#233; &#181;&#246;           > 40 E9 1D B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000157DBFADC00, 16 bytes long.
 Data: <&#248;W &#181;&#246;           > F8 57 1A B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000157DBFAD890, 16 bytes long.
 Data: <&#216;W &#181;&#246;           > D8 57 1A B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000157DBFAD700, 16 bytes long.
 Data: <P  &#181;&#246;           > 50 04 1A B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000157DBFADD40, 16 bytes long.
 Data: <0  &#181;&#246;           > 30 04 1A B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000157DBFADB60, 16 bytes long.
 Data: <&#224;  &#181;&#246;           > E0 02 1A B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000157DBFADA70, 16 bytes long.
 Data: <   &#181;&#246;           > 10 04 1A B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000157DBFADED0, 16 bytes long.
 Data: <p  &#181;&#246;           > 70 04 1A B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x00000157DBFAD980, 16 bytes long.
 Data: < &#192; &#181;&#246;           > 18 C0 18 B5 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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