Task 38670306

Name test_831-GPUGRID_TEST_ATM_40STEP_20261023-15-40-RND9578_0
Workunit 31612562
Created 25 Oct 2026, 17:06:49 UTC
Sent 25 Oct 2026, 17:06:53 UTC
Report deadline 30 Oct 2026, 17:06:53 UTC
Received 25 Oct 2026, 18:01:57 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639329
Run time 54 min 26 sec
CPU time 49 min 16 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,534.80 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 725.74 MB
Peak swap size 9.74 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
18:08:38 (14520): wrapper (7.9.26016): starting
18:08:38 (14520): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A34_A12_0.pdb
QB_A34_A12_0.xml
QB_A34_A12_input.yaml
QB_A34_A12.pdb
QB_A34_A12.prmtop
QB_A34_A12_sys.xml
run.bat
run.sh
18:08:39 (14520): Library/usr/bin/tar.exe exited; CPU time 0.015625
18:08:39 (14520): 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 'G:\Programme\BOINC\Data\slots\49\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 'G:\Programme\BOINC\Data\slots\49\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
19:01:34 (14520): C:/Windows/system32/cmd.exe exited; CPU time 2956.718750
19:01:34 (14520): called boinc_finish(0)
0 bytes in 0 Free Blocks.
476 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: 76199299 bytes.
Dumping objects ->
{3835618} normal block at 0x0000023D54348A60, 64 bytes long.
 Data: <PATH=G:\Programm> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 
{3835607} normal block at 0x0000023D524D43E0, 48 bytes long.
 Data: <HOME=G:\Programm> 48 4F 4D 45 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 
{3835596} normal block at 0x0000023D524D4680, 48 bytes long.
 Data: <TMP=G:\Programme> 54 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 65 
{3835585} normal block at 0x0000023D524D41B0, 48 bytes long.
 Data: <TEMP=G:\Programm> 54 45 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 
{3835574} normal block at 0x0000023D524D4220, 48 bytes long.
 Data: <TMPDIR=G:\Progra> 54 4D 50 44 49 52 3D 47 3A 5C 50 72 6F 67 72 61 
{3835543} normal block at 0x0000023D54349260, 64 bytes long.
 Data: <PATH=G:\Programm> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 
{3835532} normal block at 0x0000023D5435DC60, 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) : {3835529} normal block at 0x0000023D524CE740, 8 bytes long.
 Data: <   R=   > 00 00 9D 52 3D 02 00 00 
{3834720} normal block at 0x0000023D5435E6B0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x0000023D524CE3D0, 8 bytes long.
 Data: < &#215;KR=   > 80 D7 4B 52 3D 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000023D524D0940, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000023D524C5740, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x0000023D524D4B10, 16 bytes long.
 Data: < ]MR=           > 08 5D 4D 52 3D 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000023D524D58D0, 16 bytes long.
 Data: <&#224;\MR=           > E0 5C 4D 52 3D 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023D524CF250, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x0000023D524D51A0, 16 bytes long.
 Data: <&#184;\MR=           > B8 5C 4D 52 3D 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000023D524D4D90, 16 bytes long.
 Data: < \MR=           > 90 5C 4D 52 3D 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023D524D5830, 16 bytes long.
 Data: <h\MR=           > 68 5C 4D 52 3D 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023D524D4C00, 16 bytes long.
 Data: <@\MR=           > 40 5C 4D 52 3D 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023D524D46F0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x0000023D524D4F70, 16 bytes long.
 Data: <h&#134;LR=           > 68 86 4C 52 3D 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000023D524CF850, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x0000023D524D4CA0, 16 bytes long.
 Data: <@&#134;LR=           > 40 86 4C 52 3D 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000023D524D5600, 16 bytes long.
 Data: < &#134;LR=           > 18 86 4C 52 3D 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023D524D4CF0, 16 bytes long.
 Data: <&#240;&#133;LR=           > F0 85 4C 52 3D 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023D524D5100, 16 bytes long.
 Data: <&#200;&#133;LR=           > C8 85 4C 52 3D 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023D524D4FC0, 16 bytes long.
 Data: <&#160;&#133;LR=           > A0 85 4C 52 3D 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023D524D55B0, 16 bytes long.
 Data: <x&#133;LR=           > 78 85 4C 52 3D 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023D524CF3D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x0000023D524D5060, 16 bytes long.
 Data: <P&#133;LR=           > 50 85 4C 52 3D 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000023D524C8550, 320 bytes long.
 Data: <`PMR=   &#208;&#243;LR=   > 60 50 4D 52 3D 02 00 00 D0 F3 4C 52 3D 02 00 00 
{275} normal block at 0x0000023D524D5560, 16 bytes long.
 Data: < \MR=           > 20 5C 4D 52 3D 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000023D524D4E80, 16 bytes long.
 Data: <&#248;[MR=           > F8 5B 4D 52 3D 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023D524CF790, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x0000023D524D4DE0, 16 bytes long.
 Data: <&#208;[MR=           > D0 5B 4D 52 3D 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000023D524CF970, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x0000023D524D4A70, 16 bytes long.
 Data: < [MR=           > 18 5B 4D 52 3D 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000023D524D4E30, 16 bytes long.
 Data: <&#240;ZMR=           > F0 5A 4D 52 3D 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023D524D50B0, 16 bytes long.
 Data: <&#200;ZMR=           > C8 5A 4D 52 3D 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023D524D5880, 16 bytes long.
 Data: <&#160;ZMR=           > A0 5A 4D 52 3D 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023D524D5790, 16 bytes long.
 Data: <xZMR=           > 78 5A 4D 52 3D 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023D524D5470, 16 bytes long.
 Data: <PZMR=           > 50 5A 4D 52 3D 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000023D524D5010, 16 bytes long.
 Data: <`@MR=           > 60 40 4D 52 3D 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023D524D4060, 40 bytes long.
 Data: < PMR=   `&#146;4T=   > 10 50 4D 52 3D 02 00 00 60 92 34 54 3D 02 00 00 
{261} normal block at 0x0000023D524D52E0, 16 bytes long.
 Data: <0ZMR=           > 30 5A 4D 52 3D 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000023D524D4D40, 16 bytes long.
 Data: < ZMR=           > 08 5A 4D 52 3D 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023D524CF370, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x0000023D524D4A20, 16 bytes long.
 Data: <&#224;YMR=           > E0 59 4D 52 3D 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000023D524D59E0, 992 bytes long.
 Data: < JMR=   p&#243;LR=   > 20 4A 4D 52 3D 02 00 00 70 F3 4C 52 3D 02 00 00 
{93} normal block at 0x0000023D524CF670, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x0000023D524CDF20, 16 bytes long.
 Data: <P&#238;KR=           > 50 EE 4B 52 3D 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000023D524BEE50, 40 bytes long.
 Data: < &#223;LR=   p&#246;LR=   > 20 DF 4C 52 3D 02 00 00 70 F6 4C 52 3D 02 00 00 
{70} normal block at 0x0000023D524CDD40, 16 bytes long.
 Data: < &#234;&#179;V&#247;           > 80 EA B3 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000023D524CE560, 16 bytes long.
 Data: <@&#233;&#179;V&#247;           > 40 E9 B3 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023D524CE2E0, 16 bytes long.
 Data: <&#248;W&#176;V&#247;           > F8 57 B0 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023D524CE6F0, 16 bytes long.
 Data: <&#216;W&#176;V&#247;           > D8 57 B0 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023D524CE420, 16 bytes long.
 Data: <P &#176;V&#247;           > 50 04 B0 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023D524CEB00, 16 bytes long.
 Data: <0 &#176;V&#247;           > 30 04 B0 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023D524CDE30, 16 bytes long.
 Data: <&#224; &#176;V&#247;           > E0 02 B0 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023D524CE0B0, 16 bytes long.
 Data: <  &#176;V&#247;           > 10 04 B0 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023D524CE7E0, 16 bytes long.
 Data: <p &#176;V&#247;           > 70 04 B0 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023D524CDCF0, 16 bytes long.
 Data: < &#192;&#174;V&#247;           > 18 C0 AE 56 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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