Task 38669012

Name test_489-GPUGRID_TEST_ATM_40STEP_20261023-16-40-RND8856_1
Workunit 31611360
Created 25 Oct 2026, 13:23:35 UTC
Sent 25 Oct 2026, 13:23:48 UTC
Report deadline 30 Oct 2026, 13:23:48 UTC
Received 25 Oct 2026, 14:00:03 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 626472
Run time 18 min 10 sec
CPU time 17 min 2 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 60,322.35 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 771.48 MB
Peak swap size 13.07 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:42:09 (15752): wrapper (7.9.26016): starting
14:42:09 (15752): 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
14:42:10 (15752): Library/usr/bin/tar.exe exited; CPU time 0.000000
14:42:10 (15752): 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\32\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\32\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
14:59:30 (15752): C:/Windows/system32/cmd.exe exited; CPU time 1022.125000
14:59:30 (15752): 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: 26712393 bytes.
Dumping objects ->
{3835490} normal block at 0x0000018EABC6DE30, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835479} normal block at 0x0000018EABC6DFF0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835468} normal block at 0x0000018EABC6DF80, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835457} normal block at 0x0000018EABC6D5E0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835446} normal block at 0x0000018EA9EC4D90, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835415} normal block at 0x0000018EABCB6BC0, 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) : {3835402} normal block at 0x0000018EA9EBE500, 8 bytes long.
 Data: <  :&#170;&#142;   > 00 00 3A AA 8E 01 00 00 
{3833963} normal block at 0x0000018EA9EBE050, 8 bytes long.
 Data: <PQ&#209;&#171;&#142;   > 50 51 D1 AB 8E 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000018EA9EC1A40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000018EA9EB6590, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x0000018EA9EC6440, 16 bytes long.
 Data: <&#248;o&#236;&#169;&#142;           > F8 6F EC A9 8E 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000018EA9EC6670, 16 bytes long.
 Data: <&#208;o&#236;&#169;&#142;           > D0 6F EC A9 8E 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000018EA9EBFDB0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x0000018EA9EC5E50, 16 bytes long.
 Data: <&#168;o&#236;&#169;&#142;           > A8 6F EC A9 8E 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000018EA9EC63F0, 16 bytes long.
 Data: < o&#236;&#169;&#142;           > 80 6F EC A9 8E 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000018EA9EC6B20, 16 bytes long.
 Data: <Xo&#236;&#169;&#142;           > 58 6F EC A9 8E 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000018EA9EC64E0, 16 bytes long.
 Data: <0o&#236;&#169;&#142;           > 30 6F EC A9 8E 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000018EA9EC4F50, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x0000018EA9EC6A30, 16 bytes long.
 Data: <&#168;&#248;&#234;&#169;&#142;           > A8 F8 EA A9 8E 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000018EA9EBFC30, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x0000018EA9EC63A0, 16 bytes long.
 Data: < &#248;&#234;&#169;&#142;           > 80 F8 EA A9 8E 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000018EA9EC5F90, 16 bytes long.
 Data: <X&#248;&#234;&#169;&#142;           > 58 F8 EA A9 8E 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000018EA9EC68A0, 16 bytes long.
 Data: <0&#248;&#234;&#169;&#142;           > 30 F8 EA A9 8E 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000018EA9EC6800, 16 bytes long.
 Data: < &#248;&#234;&#169;&#142;           > 08 F8 EA A9 8E 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000018EA9EC6850, 16 bytes long.
 Data: <&#224;&#247;&#234;&#169;&#142;           > E0 F7 EA A9 8E 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000018EA9EC5E00, 16 bytes long.
 Data: <&#184;&#247;&#234;&#169;&#142;           > B8 F7 EA A9 8E 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000018EA9EC01D0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x0000018EA9EC62B0, 16 bytes long.
 Data: < &#247;&#234;&#169;&#142;           > 90 F7 EA A9 8E 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000018EA9EAF790, 320 bytes long.
 Data: <&#176;b&#236;&#169;&#142;   &#208; &#236;&#169;&#142;   > B0 62 EC A9 8E 01 00 00 D0 01 EC A9 8E 01 00 00 
{277} normal block at 0x0000018EA9EC6260, 16 bytes long.
 Data: < o&#236;&#169;&#142;           > 10 6F EC A9 8E 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000018EA9EC65D0, 16 bytes long.
 Data: <&#232;n&#236;&#169;&#142;           > E8 6E EC A9 8E 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000018EA9EBF7B0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x0000018EA9EC6490, 16 bytes long.
 Data: <&#192;n&#236;&#169;&#142;           > C0 6E EC A9 8E 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000018EA9EBF8D0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x0000018EA9EC6120, 16 bytes long.
 Data: < n&#236;&#169;&#142;           > 08 6E EC A9 8E 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000018EA9EC60D0, 16 bytes long.
 Data: <&#224;m&#236;&#169;&#142;           > E0 6D EC A9 8E 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000018EA9EC6350, 16 bytes long.
 Data: <&#184;m&#236;&#169;&#142;           > B8 6D EC A9 8E 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000018EA9EC67B0, 16 bytes long.
 Data: < m&#236;&#169;&#142;           > 90 6D EC A9 8E 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000018EA9EC6530, 16 bytes long.
 Data: <hm&#236;&#169;&#142;           > 68 6D EC A9 8E 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000018EA9EC6170, 16 bytes long.
 Data: <@m&#236;&#169;&#142;           > 40 6D EC A9 8E 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000018EA9EC5D10, 16 bytes long.
 Data: <`R&#236;&#169;&#142;           > 60 52 EC A9 8E 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000018EA9EC5260, 40 bytes long.
 Data: < ]&#236;&#169;&#142;   &#192;k&#203;&#171;&#142;   > 10 5D EC A9 8E 01 00 00 C0 6B CB AB 8E 01 00 00 
{263} normal block at 0x0000018EA9EC61C0, 16 bytes long.
 Data: < m&#236;&#169;&#142;           > 20 6D EC A9 8E 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000018EA9EC6300, 16 bytes long.
 Data: <&#248;l&#236;&#169;&#142;           > F8 6C EC A9 8E 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000018EA9EBFED0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x0000018EA9EC6210, 16 bytes long.
 Data: <&#208;l&#236;&#169;&#142;           > D0 6C EC A9 8E 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000018EA9EC6CD0, 992 bytes long.
 Data: < b&#236;&#169;&#142;   &#208;&#254;&#235;&#169;&#142;   > 10 62 EC A9 8E 01 00 00 D0 FE EB A9 8E 01 00 00 
{95} normal block at 0x0000018EA9EBF630, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x0000018EA9EBDBA0, 16 bytes long.
 Data: <@S&#236;&#169;&#142;           > 40 53 EC A9 8E 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000018EA9EC5340, 40 bytes long.
 Data: <&#160;&#219;&#235;&#169;&#142;   0&#246;&#235;&#169;&#142;   > A0 DB EB A9 8E 01 00 00 30 F6 EB A9 8E 01 00 00 
{72} normal block at 0x0000018EA9EBE7D0, 16 bytes long.
 Data: < &#234; &#184;&#246;           > 80 EA 01 B8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000018EA9EBE2D0, 16 bytes long.
 Data: <@&#233; &#184;&#246;           > 40 E9 01 B8 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000018EA9EBD970, 16 bytes long.
 Data: <&#248;W&#254;&#183;&#246;           > F8 57 FE B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000018EA9EBE0F0, 16 bytes long.
 Data: <&#216;W&#254;&#183;&#246;           > D8 57 FE B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000018EA9EBDC90, 16 bytes long.
 Data: <P &#254;&#183;&#246;           > 50 04 FE B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000018EA9EBDA60, 16 bytes long.
 Data: <0 &#254;&#183;&#246;           > 30 04 FE B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000018EA9EBDF10, 16 bytes long.
 Data: <&#224; &#254;&#183;&#246;           > E0 02 FE B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000018EA9EBE320, 16 bytes long.
 Data: <  &#254;&#183;&#246;           > 10 04 FE B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000018EA9EBE280, 16 bytes long.
 Data: <p &#254;&#183;&#246;           > 70 04 FE B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000018EA9EBDEC0, 16 bytes long.
 Data: < &#192;&#252;&#183;&#246;           > 18 C0 FC B7 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra