Task 38677524

Name test_986-GPUGRID_TEST_ATM_40STEP_20261023-30-40-RND0939_0
Workunit 31619393
Created 26 Oct 2026, 14:35:21 UTC
Sent 26 Oct 2026, 14:35:26 UTC
Report deadline 31 Oct 2026, 14:35:26 UTC
Received 26 Oct 2026, 15:10:48 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 580989
Run time 23 min 49 sec
CPU time 20 min 44 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 31,239.72 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 737.63 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>
15:47:22 (21300): wrapper (7.9.26016): starting
15:47:22 (21300): 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
15:47:23 (21300): Library/usr/bin/tar.exe exited; CPU time 0.000000
15:47:23 (21300): 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\2\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\2\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
16:10:21 (21300): C:/Windows/system32/cmd.exe exited; CPU time 1244.812500
16:10:21 (21300): 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: 20712317 bytes.
Dumping objects ->
{3835250} normal block at 0x0000023B1E8D0990, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835239} normal block at 0x0000023B1E8D1170, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835228} normal block at 0x0000023B1E8D1330, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835217} normal block at 0x0000023B1E8D12C0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835206} normal block at 0x0000023B1E8D07D0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835175} normal block at 0x0000023B1E97B3B0, 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) : {3835162} normal block at 0x0000023B1CC96AC0, 8 bytes long.
 Data: <  p ;   > 00 00 70 1E 3B 02 00 00 
{3833957} normal block at 0x0000023B1CC96980, 8 bytes long.
 Data: <@&#215;&#215; ;   > 40 D7 D7 1C 3B 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000023B1CCA15E0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023B1CCA2520, 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 0x0000023B1CCA2DF0, 16 bytes long.
 Data: < =&#202; ;           > 08 3D CA 1C 3B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023B1CCA2D50, 16 bytes long.
 Data: <&#224;<&#202; ;           > E0 3C CA 1C 3B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023B1CC9B7D0, 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 0x0000023B1CCA2D00, 16 bytes long.
 Data: <&#184;<&#202; ;           > B8 3C CA 1C 3B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023B1CCA2CB0, 16 bytes long.
 Data: < <&#202; ;           > 90 3C CA 1C 3B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023B1CCA2C60, 16 bytes long.
 Data: <h<&#202; ;           > 68 3C CA 1C 3B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023B1CCA2BC0, 16 bytes long.
 Data: <@<&#202; ;           > 40 3C CA 1C 3B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023B1CC9D020, 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 0x0000023B1CCA2B70, 16 bytes long.
 Data: <&#184;$&#202; ;           > B8 24 CA 1C 3B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023B1CC9C190, 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 0x0000023B1CCA2B20, 16 bytes long.
 Data: < $&#202; ;           > 90 24 CA 1C 3B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023B1CCA2AD0, 16 bytes long.
 Data: <h$&#202; ;           > 68 24 CA 1C 3B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023B1CCA2940, 16 bytes long.
 Data: <@$&#202; ;           > 40 24 CA 1C 3B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023B1CCA2670, 16 bytes long.
 Data: < $&#202; ;           > 18 24 CA 1C 3B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023B1CCA2620, 16 bytes long.
 Data: <&#240;#&#202; ;           > F0 23 CA 1C 3B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023B1CCA3160, 16 bytes long.
 Data: <&#200;#&#202; ;           > C8 23 CA 1C 3B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023B1CC9BAD0, 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 0x0000023B1CCA28F0, 16 bytes long.
 Data: <&#160;#&#202; ;           > A0 23 CA 1C 3B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023B1CCA23A0, 320 bytes long.
 Data: <&#240;(&#202; ;   &#208;&#186;&#201; ;   > F0 28 CA 1C 3B 02 00 00 D0 BA C9 1C 3B 02 00 00 
{274} normal block at 0x0000023B1CCA2A80, 16 bytes long.
 Data: < <&#202; ;           > 20 3C CA 1C 3B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023B1CCA2C10, 16 bytes long.
 Data: <&#248;;&#202; ;           > F8 3B CA 1C 3B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023B1CC9BDD0, 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 0x0000023B1CCA32A0, 16 bytes long.
 Data: <&#208;;&#202; ;           > D0 3B CA 1C 3B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023B1CC9C550, 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 0x0000023B1CCA28A0, 16 bytes long.
 Data: < ;&#202; ;           > 18 3B CA 1C 3B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023B1CCA3020, 16 bytes long.
 Data: <&#240;:&#202; ;           > F0 3A CA 1C 3B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023B1CCA2FD0, 16 bytes long.
 Data: <&#200;:&#202; ;           > C8 3A CA 1C 3B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023B1CCA3570, 16 bytes long.
 Data: <&#160;:&#202; ;           > A0 3A CA 1C 3B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023B1CCA3520, 16 bytes long.
 Data: <x:&#202; ;           > 78 3A CA 1C 3B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023B1CCA34D0, 16 bytes long.
 Data: <P:&#202; ;           > 50 3A CA 1C 3B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023B1CCA2A30, 16 bytes long.
 Data: < &#208;&#201; ;           > 90 D0 C9 1C 3B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023B1CC9D090, 40 bytes long.
 Data: <0*&#202; ;   &#176;&#179;&#151; ;   > 30 2A CA 1C 3B 02 00 00 B0 B3 97 1E 3B 02 00 00 
{260} normal block at 0x0000023B1CCA2850, 16 bytes long.
 Data: <0:&#202; ;           > 30 3A CA 1C 3B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023B1CCA30C0, 16 bytes long.
 Data: < :&#202; ;           > 08 3A CA 1C 3B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023B1CC9C250, 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 0x0000023B1CCA3480, 16 bytes long.
 Data: <&#224;9&#202; ;           > E0 39 CA 1C 3B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023B1CCA39E0, 992 bytes long.
 Data: < 4&#202; ;   P&#194;&#201; ;   > 80 34 CA 1C 3B 02 00 00 50 C2 C9 1C 3B 02 00 00 
{92} normal block at 0x0000023B1CC9C430, 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 0x0000023B1CC96B60, 16 bytes long.
 Data: < &#212;&#201; ;           > 80 D4 C9 1C 3B 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000023B1CC9D480, 40 bytes long.
 Data: <`k&#201; ;   0&#196;&#201; ;   > 60 6B C9 1C 3B 02 00 00 30 C4 C9 1C 3B 02 00 00 
{69} normal block at 0x0000023B1CC96ED0, 16 bytes long.
 Data: < &#234;&#182; &#247;           > 80 EA B6 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023B1CC96E80, 16 bytes long.
 Data: <@&#233;&#182; &#247;           > 40 E9 B6 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023B1CC97330, 16 bytes long.
 Data: <&#248;W&#179; &#247;           > F8 57 B3 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023B1CC970B0, 16 bytes long.
 Data: <&#216;W&#179; &#247;           > D8 57 B3 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023B1CC96DE0, 16 bytes long.
 Data: <P &#179; &#247;           > 50 04 B3 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023B1CC97010, 16 bytes long.
 Data: <0 &#179; &#247;           > 30 04 B3 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023B1CC96CA0, 16 bytes long.
 Data: <&#224; &#179; &#247;           > E0 02 B3 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023B1CC96930, 16 bytes long.
 Data: <  &#179; &#247;           > 10 04 B3 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023B1CC96FC0, 16 bytes long.
 Data: <p &#179; &#247;           > 70 04 B3 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023B1CC97060, 16 bytes long.
 Data: < &#192;&#177; &#247;           > 18 C0 B1 00 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra