Task 38579608

Name example_wu_v2_1-SFARR_ATM_EXAMPLE-0-2-RND2904_0
Workunit 31544962
Created 10 Dec 2025, 14:57:43 UTC
Sent 10 Dec 2025, 14:57:46 UTC
Report deadline 15 Dec 2025, 14:57:46 UTC
Received 10 Dec 2025, 15:49:44 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 515340
Run time 25 min 24 sec
CPU time 24 min 24 sec
Validate state Valid
Credit 1,000.00
Device peak FLOPS 36,531.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 636.89 MB
Peak swap size 10.02 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
16:24:30 (30820): wrapper (7.9.26016): starting
16:24:30 (30820): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12_sys.xml
run.bat
run.sh
16:24:31 (30820): Library/usr/bin/tar.exe exited; CPU time 0.015625
16:24:31 (30820): 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 'X:\BOINC_Data\02_9002\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 'X:\BOINC_Data\02_9002\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: r*/*.xtc: Cannot stat: No such file or directory
tar: Exiting with failure status due to previous errors
16:48:59 (30820): C:/Windows/system32/cmd.exe exited; CPU time 1464.437500
16:48:59 (30820): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 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: 36204895 bytes.
Dumping objects ->
{3835686} normal block at 0x000002A293200720, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835675} normal block at 0x000002A2932004F0, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835664} normal block at 0x000002A293200800, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835653} normal block at 0x000002A2931FFE60, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835642} normal block at 0x000002A2914E6D80, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835611} normal block at 0x000002A293247610, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835600} normal block at 0x000002A29325C7F0, 195 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) : {3835597} normal block at 0x000002A2914E09E0, 8 bytes long.
 Data: <  &#241;&#146;&#162;   > 00 00 F1 92 A2 02 00 00 
{3834756} normal block at 0x000002A29325C6F0, 195 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 0x000002A2914E08F0, 8 bytes long.
 Data: < &#230; &#147;&#162;   > 00 E6 15 93 A2 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000002A2914D47C0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000002A2914CF8B0, 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 0x000002A2914E8DF0, 16 bytes long.
 Data: < &#150;N&#145;&#162;           > 88 96 4E 91 A2 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002A2914E8FD0, 16 bytes long.
 Data: <`&#150;N&#145;&#162;           > 60 96 4E 91 A2 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A2914E1FE0, 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 0x000002A2914E8D50, 16 bytes long.
 Data: <8&#150;N&#145;&#162;           > 38 96 4E 91 A2 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002A2914E8CB0, 16 bytes long.
 Data: < &#150;N&#145;&#162;           > 10 96 4E 91 A2 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A2914E8B70, 16 bytes long.
 Data: <&#232;&#149;N&#145;&#162;           > E8 95 4E 91 A2 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A2914E8D00, 16 bytes long.
 Data: <&#192;&#149;N&#145;&#162;           > C0 95 4E 91 A2 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A2914E7250, 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 0x000002A2914E8580, 16 bytes long.
 Data: <&#168;%M&#145;&#162;           > A8 25 4D 91 A2 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000002A2914E2D00, 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 0x000002A2914E9070, 16 bytes long.
 Data: < %M&#145;&#162;           > 80 25 4D 91 A2 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002A2914E84E0, 16 bytes long.
 Data: <X%M&#145;&#162;           > 58 25 4D 91 A2 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A2914E8E40, 16 bytes long.
 Data: <0%M&#145;&#162;           > 30 25 4D 91 A2 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A2914E8760, 16 bytes long.
 Data: < %M&#145;&#162;           > 08 25 4D 91 A2 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A2914E88A0, 16 bytes long.
 Data: <&#224;$M&#145;&#162;           > E0 24 4D 91 A2 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A2914E91B0, 16 bytes long.
 Data: <&#184;$M&#145;&#162;           > B8 24 4D 91 A2 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A2914E2B20, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x000002A2914E8B20, 16 bytes long.
 Data: < $M&#145;&#162;           > 90 24 4D 91 A2 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000002A2914D2490, 320 bytes long.
 Data: < &#139;N&#145;&#162;    +N&#145;&#162;   > 20 8B 4E 91 A2 02 00 00 20 2B 4E 91 A2 02 00 00 
{274} normal block at 0x000002A2914E87B0, 16 bytes long.
 Data: <&#160;&#149;N&#145;&#162;           > A0 95 4E 91 A2 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002A2914E8A80, 16 bytes long.
 Data: <x&#149;N&#145;&#162;           > 78 95 4E 91 A2 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A2914E2CA0, 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 0x000002A2914E8A30, 16 bytes long.
 Data: <P&#149;N&#145;&#162;           > 50 95 4E 91 A2 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000002A2914E2A00, 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 0x000002A2914E89E0, 16 bytes long.
 Data: < &#148;N&#145;&#162;           > 98 94 4E 91 A2 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002A2914E8F30, 16 bytes long.
 Data: <p&#148;N&#145;&#162;           > 70 94 4E 91 A2 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A2914E8990, 16 bytes long.
 Data: <H&#148;N&#145;&#162;           > 48 94 4E 91 A2 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A2914E8C60, 16 bytes long.
 Data: < &#148;N&#145;&#162;           > 20 94 4E 91 A2 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A2914E92F0, 16 bytes long.
 Data: <&#248;&#147;N&#145;&#162;           > F8 93 4E 91 A2 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A2914E8940, 16 bytes long.
 Data: <&#208;&#147;N&#145;&#162;           > D0 93 4E 91 A2 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002A2914E8AD0, 16 bytes long.
 Data: <&#176;oN&#145;&#162;           > B0 6F 4E 91 A2 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A2914E6FB0, 40 bytes long.
 Data: <&#208;&#138;N&#145;&#162;    v$&#147;&#162;   > D0 8A 4E 91 A2 02 00 00 10 76 24 93 A2 02 00 00 
{260} normal block at 0x000002A2914E88F0, 16 bytes long.
 Data: <&#176;&#147;N&#145;&#162;           > B0 93 4E 91 A2 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002A2914E8670, 16 bytes long.
 Data: < &#147;N&#145;&#162;           > 88 93 4E 91 A2 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002A2914E25E0, 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 0x000002A2914E8C10, 16 bytes long.
 Data: <`&#147;N&#145;&#162;           > 60 93 4E 91 A2 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000002A2914E9360, 992 bytes long.
 Data: < &#140;N&#145;&#162;   &#224;%N&#145;&#162;   > 10 8C 4E 91 A2 02 00 00 E0 25 4E 91 A2 02 00 00 
{92} normal block at 0x000002A2914E2A60, 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 0x000002A2914DFE50, 16 bytes long.
 Data: <&#240;mN&#145;&#162;           > F0 6D 4E 91 A2 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000002A2914E6DF0, 40 bytes long.
 Data: <P&#254;M&#145;&#162;   `*N&#145;&#162;   > 50 FE 4D 91 A2 02 00 00 60 2A 4E 91 A2 02 00 00 
{69} normal block at 0x000002A2914DFF40, 16 bytes long.
 Data: < &#234;,&#149;&#247;           > 80 EA 2C 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002A2914E0AD0, 16 bytes long.
 Data: <@&#233;,&#149;&#247;           > 40 E9 2C 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A2914E08A0, 16 bytes long.
 Data: <&#248;W)&#149;&#247;           > F8 57 29 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A2914E06C0, 16 bytes long.
 Data: <&#216;W)&#149;&#247;           > D8 57 29 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A2914E0A80, 16 bytes long.
 Data: <P )&#149;&#247;           > 50 04 29 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A2914E0710, 16 bytes long.
 Data: <0 )&#149;&#247;           > 30 04 29 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A2914E0800, 16 bytes long.
 Data: <&#224; )&#149;&#247;           > E0 02 29 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A2914E01C0, 16 bytes long.
 Data: <  )&#149;&#247;           > 10 04 29 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A2914E0760, 16 bytes long.
 Data: <p )&#149;&#247;           > 70 04 29 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002A2914E0A30, 16 bytes long.
 Data: < &#192;'&#149;&#247;           > 18 C0 27 95 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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