Task 38697280

Name test_521-GPUGRID_TEST_ATM_40STEP_20261023-31-40-RND0259_0
Workunit 31637865
Created 1 Nov 2026, 12:03:24 UTC
Sent 1 Nov 2026, 12:03:27 UTC
Report deadline 6 Nov 2026, 12:03:27 UTC
Received 1 Nov 2026, 21:45:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654892
Run time 2 hours 33 min 35 sec
CPU time 2 hours 24 min 28 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 29,771.31 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 708.83 MB
Peak swap size 8.47 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
20:13:01 (13760): wrapper (7.9.26016): starting
20:13:01 (13760): 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
20:13:14 (13760): Library/usr/bin/tar.exe exited; CPU time 0.781250
20:13:14 (13760): 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\6\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\6\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
22:43:32 (13760): C:/Windows/system32/cmd.exe exited; CPU time 8667.265625
22:43:32 (13760): 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: 123039325 bytes.
Dumping objects ->
{3835187} normal block at 0x0000012B1E654BD0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835176} normal block at 0x0000012B1E654CB0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835165} normal block at 0x0000012B1E654AF0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835154} normal block at 0x0000012B1E654A80, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835143} normal block at 0x0000012B1E654770, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835112} normal block at 0x0000012B203D56B0, 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) : {3835099} normal block at 0x0000012B1E650140, 8 bytes long.
 Data: <  &#166; +   > 00 00 A6 1E 2B 01 00 00 
{3833951} normal block at 0x0000012B1E64F6F0, 8 bytes long.
 Data: <&#240;&#215;> +   > F0 D7 3E 20 2B 01 00 00 
..\zip\boinc_zip.cpp(122) : {307} normal block at 0x0000012B1E650930, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000012B1E645E70, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{291} normal block at 0x0000012B1E655B70, 16 bytes long.
 Data: <xUe +           > 78 55 65 1E 2B 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000012B1E655B20, 16 bytes long.
 Data: <PUe +           > 50 55 65 1E 2B 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000012B1E64E810, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{288} normal block at 0x0000012B1E655CB0, 16 bytes long.
 Data: <(Ue +           > 28 55 65 1E 2B 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000012B1E6560C0, 16 bytes long.
 Data: < Ue +           > 00 55 65 1E 2B 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x0000012B1E656160, 16 bytes long.
 Data: <&#216;Te +           > D8 54 65 1E 2B 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000012B1E655AD0, 16 bytes long.
 Data: <&#176;Te +           > B0 54 65 1E 2B 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000012B1E6549A0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{283} normal block at 0x0000012B1E655D50, 16 bytes long.
 Data: <8&#241;c +           > 38 F1 63 1E 2B 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000012B1E64ECF0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{281} normal block at 0x0000012B1E655940, 16 bytes long.
 Data: < &#241;c +           > 10 F1 63 1E 2B 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000012B1E655850, 16 bytes long.
 Data: <&#232;&#240;c +           > E8 F0 63 1E 2B 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000012B1E655FD0, 16 bytes long.
 Data: <&#192;&#240;c +           > C0 F0 63 1E 2B 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000012B1E655DF0, 16 bytes long.
 Data: < &#240;c +           > 98 F0 63 1E 2B 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000012B1E6558A0, 16 bytes long.
 Data: <p&#240;c +           > 70 F0 63 1E 2B 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000012B1E655F80, 16 bytes long.
 Data: <H&#240;c +           > 48 F0 63 1E 2B 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000012B1E64EF30, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{273} normal block at 0x0000012B1E655DA0, 16 bytes long.
 Data: < &#240;c +           > 20 F0 63 1E 2B 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000012B1E63F020, 320 bytes long.
 Data: <&#160;]e +   0&#239;d +   > A0 5D 65 1E 2B 01 00 00 30 EF 64 1E 2B 01 00 00 
{271} normal block at 0x0000012B1E656480, 16 bytes long.
 Data: < Te +           > 90 54 65 1E 2B 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000012B1E655C60, 16 bytes long.
 Data: <hTe +           > 68 54 65 1E 2B 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000012B1E64EC90, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{268} normal block at 0x0000012B1E6558F0, 16 bytes long.
 Data: <@Te +           > 40 54 65 1E 2B 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000012B1E64EB10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{266} normal block at 0x0000012B1E655BC0, 16 bytes long.
 Data: < Se +           > 88 53 65 1E 2B 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000012B1E6556C0, 16 bytes long.
 Data: <`Se +           > 60 53 65 1E 2B 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000012B1E6562A0, 16 bytes long.
 Data: <8Se +           > 38 53 65 1E 2B 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x0000012B1E656570, 16 bytes long.
 Data: < Se +           > 10 53 65 1E 2B 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000012B1E64FC90, 16 bytes long.
 Data: <&#232;Re +           > E8 52 65 1E 2B 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000012B1E64FC40, 16 bytes long.
 Data: <&#192;Re +           > C0 52 65 1E 2B 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000012B1E64FB00, 16 bytes long.
 Data: <`Ke +           > 60 4B 65 1E 2B 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000012B1E654B60, 40 bytes long.
 Data: < &#251;d +   &#176;V= +   > 00 FB 64 1E 2B 01 00 00 B0 56 3D 20 2B 01 00 00 
{257} normal block at 0x0000012B1E64FA10, 16 bytes long.
 Data: <&#160;Re +           > A0 52 65 1E 2B 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000012B1E64F970, 16 bytes long.
 Data: <xRe +           > 78 52 65 1E 2B 01 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x0000012B1E64E870, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{254} normal block at 0x0000012B1E64F7E0, 16 bytes long.
 Data: <PRe +           > 50 52 65 1E 2B 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000012B1E655250, 992 bytes long.
 Data: <&#224;&#247;d +   p&#232;d +   > E0 F7 64 1E 2B 01 00 00 70 E8 64 1E 2B 01 00 00 
{89} normal block at 0x0000012B1E64E7B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{88} normal block at 0x0000012B1E64F9C0, 16 bytes long.
 Data: < &#237;c +           > 20 ED 63 1E 2B 01 00 00 00 00 00 00 00 00 00 00 
{87} normal block at 0x0000012B1E63ED20, 40 bytes long.
 Data: <&#192;&#249;d +   &#176;&#231;d +   > C0 F9 64 1E 2B 01 00 00 B0 E7 64 1E 2B 01 00 00 
{66} normal block at 0x0000012B1E6501E0, 16 bytes long.
 Data: < &#234;X&#244;&#247;           > 80 EA 58 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000012B1E64F6A0, 16 bytes long.
 Data: <@&#233;X&#244;&#247;           > 40 E9 58 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000012B1E64F510, 16 bytes long.
 Data: <&#248;WU&#244;&#247;           > F8 57 55 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000012B1E6500F0, 16 bytes long.
 Data: <&#216;WU&#244;&#247;           > D8 57 55 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000012B1E64F380, 16 bytes long.
 Data: <P U&#244;&#247;           > 50 04 55 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000012B1E64F650, 16 bytes long.
 Data: <0 U&#244;&#247;           > 30 04 55 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000012B1E64FF10, 16 bytes long.
 Data: <&#224; U&#244;&#247;           > E0 02 55 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000012B1E64FFB0, 16 bytes long.
 Data: <  U&#244;&#247;           > 10 04 55 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000012B1E64FE20, 16 bytes long.
 Data: <p U&#244;&#247;           > 70 04 55 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000012B1E64F740, 16 bytes long.
 Data: < &#192;S&#244;&#247;           > 18 C0 53 F4 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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