Task 38657459

Name test_32-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND6075_1
Workunit 31600792
Created 24 Oct 2026, 11:41:33 UTC
Sent 24 Oct 2026, 11:47:52 UTC
Report deadline 29 Oct 2026, 11:47:52 UTC
Received 24 Oct 2026, 12:42:27 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 648534
Run time 23 min 30 sec
CPU time 23 min 30 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 56,774.19 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 758.46 MB
Peak swap size 11.54 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
14:16:32 (17836): wrapper (7.9.26016): starting
14:16:32 (17836): 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
14:16:34 (17836): Library/usr/bin/tar.exe exited; CPU time 0.015625
14:16:34 (17836): 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\19\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\19\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
14:41:47 (17836): C:/Windows/system32/cmd.exe exited; CPU time 1410.593750
14:41:47 (17836): called boinc_finish(0)
0 bytes in 0 Free Blocks.
460 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: 34727951 bytes.
Dumping objects ->
{3835281} normal block at 0x0000029C1B92AE70, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835270} normal block at 0x0000029C1B92AE00, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835259} normal block at 0x0000029C1B92B030, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835248} normal block at 0x0000029C19B12CA0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835237} normal block at 0x0000029C19B13250, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835206} normal block at 0x0000029C1B972820, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835195} normal block at 0x0000029C1B98D1E0, 102 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) : {3835192} normal block at 0x0000029C19B0EAF0, 8 bytes long.
 Data: <    &#156;   > 00 00 04 1A 9C 02 00 00 
{3834568} normal block at 0x0000029C1B98CDC0, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833963} normal block at 0x0000029C19B0E000, 8 bytes long.
 Data: <&#240;&#219;&#175; &#156;   > F0 DB AF 19 9C 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x0000029C19B06640, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x0000029C19B07C70, 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 0x0000029C19B13B50, 16 bytes long.
 Data: <&#184;J&#177; &#156;           > B8 4A B1 19 9C 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x0000029C19B13F60, 16 bytes long.
 Data: < J&#177; &#156;           > 90 4A B1 19 9C 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000029C19B0F720, 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 0x0000029C19B13790, 16 bytes long.
 Data: <hJ&#177; &#156;           > 68 4A B1 19 9C 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000029C19B13EC0, 16 bytes long.
 Data: <@J&#177; &#156;           > 40 4A B1 19 9C 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000029C19B13FB0, 16 bytes long.
 Data: < J&#177; &#156;           > 18 4A B1 19 9C 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x0000029C19B13D30, 16 bytes long.
 Data: <&#240;I&#177; &#156;           > F0 49 B1 19 9C 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000029C19B12D10, 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 0x0000029C19B13F10, 16 bytes long.
 Data: <&#216;&#242;&#175; &#156;           > D8 F2 AF 19 9C 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000029C19B0F2A0, 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 0x0000029C19B13560, 16 bytes long.
 Data: <&#176;&#242;&#175; &#156;           > B0 F2 AF 19 9C 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000029C19B136F0, 16 bytes long.
 Data: < &#242;&#175; &#156;           > 88 F2 AF 19 9C 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x0000029C19B134C0, 16 bytes long.
 Data: <`&#242;&#175; &#156;           > 60 F2 AF 19 9C 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x0000029C19B13C90, 16 bytes long.
 Data: <8&#242;&#175; &#156;           > 38 F2 AF 19 9C 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000029C19B13DD0, 16 bytes long.
 Data: < &#242;&#175; &#156;           > 10 F2 AF 19 9C 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000029C19B13920, 16 bytes long.
 Data: <&#232;&#241;&#175; &#156;           > E8 F1 AF 19 9C 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000029C19B0F120, 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 0x0000029C19B13B00, 16 bytes long.
 Data: <&#192;&#241;&#175; &#156;           > C0 F1 AF 19 9C 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000029C19AFF1C0, 320 bytes long.
 Data: < ;&#177; &#156;    &#241;&#176; &#156;   > 00 3B B1 19 9C 02 00 00 20 F1 B0 19 9C 02 00 00 
{277} normal block at 0x0000029C19B14280, 16 bytes long.
 Data: <&#208;I&#177; &#156;           > D0 49 B1 19 9C 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x0000029C19B13A60, 16 bytes long.
 Data: <&#168;I&#177; &#156;           > A8 49 B1 19 9C 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000029C19B0FBA0, 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 0x0000029C19B13600, 16 bytes long.
 Data: < I&#177; &#156;           > 80 49 B1 19 9C 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000029C19B0F420, 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 0x0000029C19B13BF0, 16 bytes long.
 Data: <&#200;H&#177; &#156;           > C8 48 B1 19 9C 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x0000029C19B13650, 16 bytes long.
 Data: <&#160;H&#177; &#156;           > A0 48 B1 19 9C 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000029C19B13740, 16 bytes long.
 Data: <xH&#177; &#156;           > 78 48 B1 19 9C 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x0000029C19B136A0, 16 bytes long.
 Data: <PH&#177; &#156;           > 50 48 B1 19 9C 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000029C19B140A0, 16 bytes long.
 Data: <(H&#177; &#156;           > 28 48 B1 19 9C 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000029C19B13C40, 16 bytes long.
 Data: < H&#177; &#156;           > 00 48 B1 19 9C 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000029C19B13D80, 16 bytes long.
 Data: <@/&#177; &#156;           > 40 2F B1 19 9C 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000029C19B12F40, 40 bytes long.
 Data: < =&#177; &#156;    (&#151; &#156;   > 80 3D B1 19 9C 02 00 00 20 28 97 1B 9C 02 00 00 
{263} normal block at 0x0000029C19B13510, 16 bytes long.
 Data: <&#224;G&#177; &#156;           > E0 47 B1 19 9C 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000029C19B13E70, 16 bytes long.
 Data: <&#184;G&#177; &#156;           > B8 47 B1 19 9C 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000029C19B0F660, 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 0x0000029C19B14050, 16 bytes long.
 Data: < G&#177; &#156;           > 90 47 B1 19 9C 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000029C19B14790, 992 bytes long.
 Data: <P@&#177; &#156;   `&#246;&#176; &#156;   > 50 40 B1 19 9C 02 00 00 60 F6 B0 19 9C 02 00 00 
{95} normal block at 0x0000029C19B0F240, 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 0x0000029C19B0E0A0, 16 bytes long.
 Data: <&#208;.&#177; &#156;           > D0 2E B1 19 9C 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x0000029C19B12ED0, 40 bytes long.
 Data: <&#160;&#224;&#176; &#156;   @&#242;&#176; &#156;   > A0 E0 B0 19 9C 02 00 00 40 F2 B0 19 9C 02 00 00 
{72} normal block at 0x0000029C19B0E820, 16 bytes long.
 Data: < &#234; i&#246;           > 80 EA 01 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x0000029C19B0DE70, 16 bytes long.
 Data: <@&#233; i&#246;           > 40 E9 01 69 F6 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x0000029C19B0E3C0, 16 bytes long.
 Data: <&#248;W&#254;h&#246;           > F8 57 FE 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x0000029C19B0DEC0, 16 bytes long.
 Data: <&#216;W&#254;h&#246;           > D8 57 FE 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000029C19B0DF60, 16 bytes long.
 Data: <P &#254;h&#246;           > 50 04 FE 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000029C19B0E8C0, 16 bytes long.
 Data: <0 &#254;h&#246;           > 30 04 FE 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000029C19B0E320, 16 bytes long.
 Data: <&#224; &#254;h&#246;           > E0 02 FE 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000029C19B0DD30, 16 bytes long.
 Data: <  &#254;h&#246;           > 10 04 FE 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000029C19B0E6E0, 16 bytes long.
 Data: <p &#254;h&#246;           > 70 04 FE 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000029C19B0DE20, 16 bytes long.
 Data: < &#192;&#252;h&#246;           > 18 C0 FC 68 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra