Task 38662860

Name test_1885-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND8503_0
Workunit 31606092
Created 24 Oct 2026, 21:04:39 UTC
Sent 24 Oct 2026, 21:04:55 UTC
Report deadline 29 Oct 2026, 21:04:55 UTC
Received 25 Oct 2026, 8:43:31 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639329
Run time 52 min 6 sec
CPU time 50 min 28 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 727.72 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>
08:52:25 (30532): wrapper (7.9.26016): starting
08:52:25 (30532): 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
08:52:26 (30532): Library/usr/bin/tar.exe exited; CPU time 0.000000
08:52:26 (30532): 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\23\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\23\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
09:43:07 (30532): C:/Windows/system32/cmd.exe exited; CPU time 3028.718750
09:43:07 (30532): 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: 50183863 bytes.
Dumping objects ->
{3835618} normal block at 0x0000027968BB7DE0, 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 0x0000027966EA46F0, 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 0x0000027966EA4220, 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 0x0000027966EA4450, 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 0x0000027966EA4300, 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 0x0000027968BB8E60, 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 0x0000027968BCDDC0, 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 0x0000027966E9E6F0, 8 bytes long.
 Data: <  Agy   > 00 00 41 67 79 02 00 00 
{3834720} normal block at 0x0000027968BCE600, 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 0x0000027966E9E6A0, 8 bytes long.
 Data: < &#215;&#232;fy   > 80 D7 E8 66 79 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x0000027966E9FCC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000027966E95AA0, 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 0x0000027966EA5470, 16 bytes long.
 Data: < ]&#234;fy           > 08 5D EA 66 79 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x0000027966EA5830, 16 bytes long.
 Data: <&#224;\&#234;fy           > E0 5C EA 66 79 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000027966E9F4F0, 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 0x0000027966EA52E0, 16 bytes long.
 Data: <&#184;\&#234;fy           > B8 5C EA 66 79 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000027966EA5790, 16 bytes long.
 Data: < \&#234;fy           > 90 5C EA 66 79 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000027966EA5010, 16 bytes long.
 Data: <h\&#234;fy           > 68 5C EA 66 79 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000027966EA56A0, 16 bytes long.
 Data: <@\&#234;fy           > 40 5C EA 66 79 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000027966EA4370, 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 0x0000027966EA5420, 16 bytes long.
 Data: <h&#134;&#233;fy           > 68 86 E9 66 79 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000027966E9FA90, 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 0x0000027966EA5510, 16 bytes long.
 Data: <@&#134;&#233;fy           > 40 86 E9 66 79 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000027966EA57E0, 16 bytes long.
 Data: < &#134;&#233;fy           > 18 86 E9 66 79 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000027966EA4C00, 16 bytes long.
 Data: <&#240;&#133;&#233;fy           > F0 85 E9 66 79 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000027966EA4DE0, 16 bytes long.
 Data: <&#200;&#133;&#233;fy           > C8 85 E9 66 79 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000027966EA4CF0, 16 bytes long.
 Data: <&#160;&#133;&#233;fy           > A0 85 E9 66 79 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000027966EA53D0, 16 bytes long.
 Data: <x&#133;&#233;fy           > 78 85 E9 66 79 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000027966E9F3D0, 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 0x0000027966EA4A70, 16 bytes long.
 Data: <P&#133;&#233;fy           > 50 85 E9 66 79 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000027966E98550, 320 bytes long.
 Data: <pJ&#234;fy   &#208;&#243;&#233;fy   > 70 4A EA 66 79 02 00 00 D0 F3 E9 66 79 02 00 00 
{275} normal block at 0x0000027966EA4BB0, 16 bytes long.
 Data: < \&#234;fy           > 20 5C EA 66 79 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000027966EA54C0, 16 bytes long.
 Data: <&#248;[&#234;fy           > F8 5B EA 66 79 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000027966E9F130, 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 0x0000027966EA50B0, 16 bytes long.
 Data: <&#208;[&#234;fy           > D0 5B EA 66 79 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000027966E9F730, 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 0x0000027966EA58D0, 16 bytes long.
 Data: < [&#234;fy           > 18 5B EA 66 79 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000027966EA4A20, 16 bytes long.
 Data: <&#240;Z&#234;fy           > F0 5A EA 66 79 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000027966EA5380, 16 bytes long.
 Data: <&#200;Z&#234;fy           > C8 5A EA 66 79 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000027966EA4B60, 16 bytes long.
 Data: <&#160;Z&#234;fy           > A0 5A EA 66 79 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000027966EA4D40, 16 bytes long.
 Data: <xZ&#234;fy           > 78 5A EA 66 79 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000027966EA5290, 16 bytes long.
 Data: <PZ&#234;fy           > 50 5A EA 66 79 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000027966EA5920, 16 bytes long.
 Data: <`G&#234;fy           > 60 47 EA 66 79 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000027966EA4760, 40 bytes long.
 Data: < Y&#234;fy   `&#142;&#187;hy   > 20 59 EA 66 79 02 00 00 60 8E BB 68 79 02 00 00 
{261} normal block at 0x0000027966EA5970, 16 bytes long.
 Data: <0Z&#234;fy           > 30 5A EA 66 79 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000027966EA4ED0, 16 bytes long.
 Data: < Z&#234;fy           > 08 5A EA 66 79 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000027966E9F970, 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 0x0000027966EA5880, 16 bytes long.
 Data: <&#224;Y&#234;fy           > E0 59 EA 66 79 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000027966EA59E0, 992 bytes long.
 Data: < X&#234;fy   p&#249;&#233;fy   > 80 58 EA 66 79 02 00 00 70 F9 E9 66 79 02 00 00 
{93} normal block at 0x0000027966E9EF50, 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 0x0000027966E9DE80, 16 bytes long.
 Data: <P&#238;&#232;fy           > 50 EE E8 66 79 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x0000027966E8EE50, 40 bytes long.
 Data: < &#222;&#233;fy   P&#239;&#233;fy   > 80 DE E9 66 79 02 00 00 50 EF E9 66 79 02 00 00 
{70} normal block at 0x0000027966E9E880, 16 bytes long.
 Data: < &#234; &#211;&#247;           > 80 EA 1E D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000027966E9E150, 16 bytes long.
 Data: <@&#233; &#211;&#247;           > 40 E9 1E D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000027966E9E2E0, 16 bytes long.
 Data: <&#248;W &#211;&#247;           > F8 57 1B D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000027966E9E7E0, 16 bytes long.
 Data: <&#216;W &#211;&#247;           > D8 57 1B D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000027966E9EB00, 16 bytes long.
 Data: <P  &#211;&#247;           > 50 04 1B D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000027966E9E5B0, 16 bytes long.
 Data: <0  &#211;&#247;           > 30 04 1B D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000027966E9E0B0, 16 bytes long.
 Data: <&#224;  &#211;&#247;           > E0 02 1B D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000027966E9EB50, 16 bytes long.
 Data: <   &#211;&#247;           > 10 04 1B D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000027966E9E1A0, 16 bytes long.
 Data: <p  &#211;&#247;           > 70 04 1B D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000027966E9E100, 16 bytes long.
 Data: < &#192; &#211;&#247;           > 18 C0 19 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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