Task 38683340

Name test_501-GPUGRID_TEST_ATM_40STEP_20261023-32-40-RND2082_0
Workunit 31624907
Created 27 Oct 2026, 11:27:08 UTC
Sent 27 Oct 2026, 11:27:13 UTC
Report deadline 1 Nov 2026, 11:27:13 UTC
Received 27 Oct 2026, 11:55:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 632099
Run time 25 min 51 sec
CPU time 25 min 35 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 30,032.43 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 724.21 MB
Peak swap size 12.95 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
12:29:44 (21324): wrapper (7.9.26016): starting
12:29:44 (21324): 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
12:29:45 (21324): Library/usr/bin/tar.exe exited; CPU time 0.000000
12:29:45 (21324): 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\9\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\9\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
12:54:49 (21324): C:/Windows/system32/cmd.exe exited; CPU time 1535.468750
12:54:49 (21324): called boinc_finish(0)
0 bytes in 0 Free Blocks.
576 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: 20565207 bytes.
Dumping objects ->
{3835270} normal block at 0x0000022CBE9764F0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x0000022CBE975F40, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835248} normal block at 0x0000022CBE976480, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835237} normal block at 0x0000022CBE9765D0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835226} normal block at 0x0000022CBE975840, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835195} normal block at 0x0000022CC05DBE00, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835184} normal block at 0x0000022CC0534300, 160 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) : {3835181} normal block at 0x0000022CBE946A40, 8 bytes long.
 Data: <   &#190;,   > 00 00 8D BE 2C 02 00 00 
{3834569} normal block at 0x0000022CC0534AE0, 160 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 0x0000022CBE946720, 8 bytes long.
 Data: < &#234;&#162;&#190;,   > 90 EA A2 BE 2C 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000022CBE950FD0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000022CBE935D80, 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 0x0000022CBE952830, 16 bytes long.
 Data: < 6&#149;&#190;,           > 08 36 95 BE 2C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000022CBE952C40, 16 bytes long.
 Data: <&#224;5&#149;&#190;,           > E0 35 95 BE 2C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000022CBE94D560, 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 0x0000022CBE951F70, 16 bytes long.
 Data: <&#184;5&#149;&#190;,           > B8 35 95 BE 2C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000022CBE9521A0, 16 bytes long.
 Data: < 5&#149;&#190;,           > 90 35 95 BE 2C 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000022CBE9527E0, 16 bytes long.
 Data: <h5&#149;&#190;,           > 68 35 95 BE 2C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000022CBE952D80, 16 bytes long.
 Data: <@5&#149;&#190;,           > 40 35 95 BE 2C 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000022CBE94EF00, 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 0x0000022CBE952420, 16 bytes long.
 Data: < ]&#147;&#190;,           > 18 5D 93 BE 2C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000022CBE94D6E0, 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 0x0000022CBE952B50, 16 bytes long.
 Data: <&#240;\&#147;&#190;,           > F0 5C 93 BE 2C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000022CBE952740, 16 bytes long.
 Data: <&#200;\&#147;&#190;,           > C8 5C 93 BE 2C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000022CBE952150, 16 bytes long.
 Data: <&#160;\&#147;&#190;,           > A0 5C 93 BE 2C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000022CBE9525B0, 16 bytes long.
 Data: <x\&#147;&#190;,           > 78 5C 93 BE 2C 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000022CBE9526F0, 16 bytes long.
 Data: <P\&#147;&#190;,           > 50 5C 93 BE 2C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000022CBE952B00, 16 bytes long.
 Data: <(\&#147;&#190;,           > 28 5C 93 BE 2C 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000022CBE94C7E0, 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 0x0000022CBE952510, 16 bytes long.
 Data: < \&#147;&#190;,           > 00 5C 93 BE 2C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000022CBE935C00, 320 bytes long.
 Data: < %&#149;&#190;,   &#224;&#199;&#148;&#190;,   > 10 25 95 BE 2C 02 00 00 E0 C7 94 BE 2C 02 00 00 
{274} normal block at 0x0000022CBE9528D0, 16 bytes long.
 Data: < 5&#149;&#190;,           > 20 35 95 BE 2C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000022CBE952E70, 16 bytes long.
 Data: <&#248;4&#149;&#190;,           > F8 34 95 BE 2C 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000022CBE94D500, 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 0x0000022CBE952880, 16 bytes long.
 Data: <&#208;4&#149;&#190;,           > D0 34 95 BE 2C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000022CBE94D4A0, 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 0x0000022CBE952CE0, 16 bytes long.
 Data: < 4&#149;&#190;,           > 18 34 95 BE 2C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000022CBE9526A0, 16 bytes long.
 Data: <&#240;3&#149;&#190;,           > F0 33 95 BE 2C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000022CBE952A60, 16 bytes long.
 Data: <&#200;3&#149;&#190;,           > C8 33 95 BE 2C 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000022CBE952560, 16 bytes long.
 Data: <&#160;3&#149;&#190;,           > A0 33 95 BE 2C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000022CBE9523D0, 16 bytes long.
 Data: <x3&#149;&#190;,           > 78 33 95 BE 2C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000022CBE952240, 16 bytes long.
 Data: <P3&#149;&#190;,           > 50 33 95 BE 2C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000022CBE952BF0, 16 bytes long.
 Data: <`&#236;&#148;&#190;,           > 60 EC 94 BE 2C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000022CBE94EC60, 40 bytes long.
 Data: <&#240;+&#149;&#190;,    &#190;]&#192;,   > F0 2B 95 BE 2C 02 00 00 00 BE 5D C0 2C 02 00 00 
{260} normal block at 0x0000022CBE952A10, 16 bytes long.
 Data: <03&#149;&#190;,           > 30 33 95 BE 2C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000022CBE952BA0, 16 bytes long.
 Data: < 3&#149;&#190;,           > 08 33 95 BE 2C 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000022CBE94C900, 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 0x0000022CBE952600, 16 bytes long.
 Data: <&#224;2&#149;&#190;,           > E0 32 95 BE 2C 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000022CBE9532E0, 992 bytes long.
 Data: < &&#149;&#190;,    &#201;&#148;&#190;,   > 00 26 95 BE 2C 02 00 00 00 C9 94 BE 2C 02 00 00 
{92} normal block at 0x0000022CBE94D1A0, 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 0x0000022CBE9466D0, 16 bytes long.
 Data: <@&#237;&#148;&#190;,           > 40 ED 94 BE 2C 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000022CBE94ED40, 40 bytes long.
 Data: <&#208;f&#148;&#190;,   &#160;&#209;&#148;&#190;,   > D0 66 94 BE 2C 02 00 00 A0 D1 94 BE 2C 02 00 00 
{69} normal block at 0x0000022CBE946D60, 16 bytes long.
 Data: < &#234;&#171;&#191;&#246;           > 80 EA AB BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000022CBE946B30, 16 bytes long.
 Data: <@&#233;&#171;&#191;&#246;           > 40 E9 AB BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000022CBE946F40, 16 bytes long.
 Data: <&#248;W&#168;&#191;&#246;           > F8 57 A8 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000022CBE946CC0, 16 bytes long.
 Data: <&#216;W&#168;&#191;&#246;           > D8 57 A8 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000022CBE946EF0, 16 bytes long.
 Data: <P &#168;&#191;&#246;           > 50 04 A8 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000022CBE946630, 16 bytes long.
 Data: <0 &#168;&#191;&#246;           > 30 04 A8 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000022CBE946BD0, 16 bytes long.
 Data: <&#224; &#168;&#191;&#246;           > E0 02 A8 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000022CBE946F90, 16 bytes long.
 Data: <  &#168;&#191;&#246;           > 10 04 A8 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000022CBE946900, 16 bytes long.
 Data: <p &#168;&#191;&#246;           > 70 04 A8 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000022CBE946C70, 16 bytes long.
 Data: < &#192;&#166;&#191;&#246;           > 18 C0 A6 BF F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra