Task 38680475

Name test_121-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND6959_0
Workunit 31622194
Created 27 Oct 2026, 0:06:11 UTC
Sent 27 Oct 2026, 0:06:18 UTC
Report deadline 1 Nov 2026, 0:06:18 UTC
Received 27 Oct 2026, 3:19:24 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 607118
Run time 51 min 40 sec
CPU time 42 min 34 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,441.05 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 636.46 MB
Peak swap size 9.73 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
04:15:25 (8680): wrapper (7.9.26016): starting
04:15:25 (8680): 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
04:15:37 (8680): Library/usr/bin/tar.exe exited; CPU time 0.000000
04:15:37 (8680): 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\11\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\11\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
05:04:46 (8680): C:/Windows/system32/cmd.exe exited; CPU time 2554.984375
05:04:46 (8680): called boinc_finish(0)
0 bytes in 0 Free Blocks.
616 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: 35712843 bytes.
Dumping objects ->
{3835241} normal block at 0x0000017E5E8EA480, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835230} normal block at 0x0000017E5E8EAB10, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835219} normal block at 0x0000017E5E8EA2C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835208} normal block at 0x0000017E5E8EA410, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835197} normal block at 0x0000017E5CCAC370, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835166} normal block at 0x0000017E5E9353A0, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835155} normal block at 0x0000017E5E991B90, 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) : {3835151} normal block at 0x0000017E5CCA72E0, 8 bytes long.
 Data: <  &#195;\~   > 00 00 C3 5C 7E 01 00 00 
{3834544} normal block at 0x0000017E5E991410, 180 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833941} normal block at 0x0000017E5CCA7740, 8 bytes long.
 Data: <&#208;% ^~   > D0 25 99 5E 7E 01 00 00 
..\zip\boinc_zip.cpp(122) : {302} normal block at 0x0000017E5CCB0CC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000017E5CC9DA30, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{286} normal block at 0x0000017E5CCB1EE0, 16 bytes long.
 Data: <&#200;A&#203;\~           > C8 41 CB 5C 7E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000017E5CCB2700, 16 bytes long.
 Data: <&#160;A&#203;\~           > A0 41 CB 5C 7E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000017E5CCADD70, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{283} normal block at 0x0000017E5CCB1B20, 16 bytes long.
 Data: <xA&#203;\~           > 78 41 CB 5C 7E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000017E5CCB24D0, 16 bytes long.
 Data: <PA&#203;\~           > 50 41 CB 5C 7E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000017E5CCB1DA0, 16 bytes long.
 Data: <(A&#203;\~           > 28 41 CB 5C 7E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000017E5CCB25C0, 16 bytes long.
 Data: < A&#203;\~           > 00 41 CB 5C 7E 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000017E5CCAC140, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{278} normal block at 0x0000017E5CCB21B0, 16 bytes long.
 Data: <&#200;Z&#201;\~           > C8 5A C9 5C 7E 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000017E5CCADD10, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{276} normal block at 0x0000017E5CCB1E90, 16 bytes long.
 Data: <&#160;Z&#201;\~           > A0 5A C9 5C 7E 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x0000017E5CCB2A20, 16 bytes long.
 Data: <xZ&#201;\~           > 78 5A C9 5C 7E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000017E5CCB23E0, 16 bytes long.
 Data: <PZ&#201;\~           > 50 5A C9 5C 7E 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000017E5CCB2390, 16 bytes long.
 Data: <(Z&#201;\~           > 28 5A C9 5C 7E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000017E5CCB2570, 16 bytes long.
 Data: < Z&#201;\~           > 00 5A C9 5C 7E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000017E5CCB2930, 16 bytes long.
 Data: <&#216;Y&#201;\~           > D8 59 C9 5C 7E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000017E5CCADB90, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{268} normal block at 0x0000017E5CCB1C10, 16 bytes long.
 Data: <&#176;Y&#201;\~           > B0 59 C9 5C 7E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000017E5CC959B0, 320 bytes long.
 Data: <  &#203;\~   &#144;&#219;&#202;\~   > 10 1C CB 5C 7E 01 00 00 90 DB CA 5C 7E 01 00 00 
{266} normal block at 0x0000017E5CCB26B0, 16 bytes long.
 Data: <&#224;@&#203;\~           > E0 40 CB 5C 7E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000017E5CCB2480, 16 bytes long.
 Data: <&#184;@&#203;\~           > B8 40 CB 5C 7E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000017E5CCADCB0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{263} normal block at 0x0000017E5CCB22F0, 16 bytes long.
 Data: <&#144;@&#203;\~           > 90 40 CB 5C 7E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000017E5CCAD410, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{261} normal block at 0x0000017E5CCB2840, 16 bytes long.
 Data: <&#216;?&#203;\~           > D8 3F CB 5C 7E 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x0000017E5CCB2160, 16 bytes long.
 Data: <&#176;?&#203;\~           > B0 3F CB 5C 7E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000017E5CCB2340, 16 bytes long.
 Data: < ?&#203;\~           > 88 3F CB 5C 7E 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000017E5CCB2520, 16 bytes long.
 Data: <`?&#203;\~           > 60 3F CB 5C 7E 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x0000017E5CCB2110, 16 bytes long.
 Data: <8?&#203;\~           > 38 3F CB 5C 7E 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000017E5CCB1AD0, 16 bytes long.
 Data: < ?&#203;\~           > 10 3F CB 5C 7E 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x0000017E5CCB20C0, 16 bytes long.
 Data: <&#240;&#191;&#202;\~           > F0 BF CA 5C 7E 01 00 00 00 00 00 00 00 00 00 00 
{253} normal block at 0x0000017E5CCABFF0, 40 bytes long.
 Data: <&#192; &#203;\~   &#160;S&#147;^~   > C0 20 CB 5C 7E 01 00 00 A0 53 93 5E 7E 01 00 00 
{252} normal block at 0x0000017E5CCB2980, 16 bytes long.
 Data: <&#240;>&#203;\~           > F0 3E CB 5C 7E 01 00 00 00 00 00 00 00 00 00 00 
{251} normal block at 0x0000017E5CCB2070, 16 bytes long.
 Data: <&#200;>&#203;\~           > C8 3E CB 5C 7E 01 00 00 00 00 00 00 00 00 00 00 
{250} normal block at 0x0000017E5CCADC50, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{249} normal block at 0x0000017E5CCB28E0, 16 bytes long.
 Data: <&#160;>&#203;\~           > A0 3E CB 5C 7E 01 00 00 00 00 00 00 00 00 00 00 
{248} normal block at 0x0000017E5CCB3EA0, 992 bytes long.
 Data: <&#224;(&#203;\~   P&#220;&#202;\~   > E0 28 CB 5C 7E 01 00 00 50 DC CA 5C 7E 01 00 00 
{84} normal block at 0x0000017E5CCAD6B0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{83} normal block at 0x0000017E5CCA7CE0, 16 bytes long.
 Data: <&#192;&#189;&#202;\~           > C0 BD CA 5C 7E 01 00 00 00 00 00 00 00 00 00 00 
{82} normal block at 0x0000017E5CCABDC0, 40 bytes long.
 Data: <&#224;|&#202;\~   &#176;&#214;&#202;\~   > E0 7C CA 5C 7E 01 00 00 B0 D6 CA 5C 7E 01 00 00 
{61} normal block at 0x0000017E5CCA7290, 16 bytes long.
 Data: <&#128;&#234;  &#246;           > 80 EA 16 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000017E5CCA7560, 16 bytes long.
 Data: <@&#233;  &#246;           > 40 E9 16 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x0000017E5CCA7C90, 16 bytes long.
 Data: <&#248;W  &#246;           > F8 57 13 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x0000017E5CCA7010, 16 bytes long.
 Data: <&#216;W  &#246;           > D8 57 13 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{57} normal block at 0x0000017E5CCA7BF0, 16 bytes long.
 Data: <P   &#246;           > 50 04 13 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{56} normal block at 0x0000017E5CCA6F70, 16 bytes long.
 Data: <0   &#246;           > 30 04 13 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{55} normal block at 0x0000017E5CCA6FC0, 16 bytes long.
 Data: <&#224;   &#246;           > E0 02 13 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{54} normal block at 0x0000017E5CCA73D0, 16 bytes long.
 Data: <    &#246;           > 10 04 13 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{53} normal block at 0x0000017E5CCA7600, 16 bytes long.
 Data: <p   &#246;           > 70 04 13 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
{52} normal block at 0x0000017E5CCA7100, 16 bytes long.
 Data: < &#192;  &#246;           > 18 C0 11 20 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra