Task 38682606

Name test_584-GPUGRID_TEST_ATM_40STEP_20261023-35-40-RND7613_0
Workunit 31624210
Created 27 Oct 2026, 8:22:55 UTC
Sent 27 Oct 2026, 8:23:02 UTC
Report deadline 1 Nov 2026, 8:23:02 UTC
Received 27 Oct 2026, 9:13:18 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 575233
Run time 31 min 16 sec
CPU time 27 min 31 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 11,247.14 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 710.30 MB
Peak swap size 9.79 GB
Peak disk usage 4.08 GB

Stderr output

<core_client_version>8.2.4</core_client_version>
<![CDATA[
<stderr_txt>
09:43:14 (67068): wrapper (7.9.26016): starting
09:43:14 (67068): 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
09:43:23 (67068): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:43:23 (67068): 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 'D:\ProgramData\BOINC\slots\0\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 'D:\ProgramData\BOINC\slots\0\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
10:12:53 (67068): C:/Windows/system32/cmd.exe exited; CPU time 1651.343750
10:12:53 (67068): 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: 39348823 bytes.
Dumping objects ->
{3835278} normal block at 0x000001B7C99F8CF0, 48 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835267} normal block at 0x000001B7C99F94D0, 48 bytes long.
 Data: <HOME=D:\ProgramD> 48 4F 4D 45 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835256} normal block at 0x000001B7C7D150A0, 48 bytes long.
 Data: <TMP=D:\ProgramDa> 54 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835245} normal block at 0x000001B7C7D15260, 48 bytes long.
 Data: <TEMP=D:\ProgramD> 54 45 4D 50 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
{3835234} normal block at 0x000001B7C7D156C0, 48 bytes long.
 Data: <TMPDIR=D:\Progra> 54 4D 50 44 49 52 3D 44 3A 5C 50 72 6F 67 72 61 
{3835203} normal block at 0x000001B7C9A05E40, 64 bytes long.
 Data: <PATH=D:\ProgramD> 50 41 54 48 3D 44 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835190} normal block at 0x000001B7C7D0B040, 8 bytes long.
 Data: <  &#201;&#199;&#183;   > 00 00 C9 C7 B7 01 00 00 
{3833975} normal block at 0x000001B7C7D0AFF0, 8 bytes long.
 Data: < D&#166;&#201;&#183;   > 90 44 A6 C9 B7 01 00 00 
..\zip\boinc_zip.cpp(122) : {319} normal block at 0x000001B7C7D11AB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{304} normal block at 0x000001B7C7D07150, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{303} normal block at 0x000001B7C7D16660, 16 bytes long.
 Data: <&#200;q&#209;&#199;&#183;           > C8 71 D1 C7 B7 01 00 00 00 00 00 00 00 00 00 00 
{302} normal block at 0x000001B7C7D16B10, 16 bytes long.
 Data: <&#160;q&#209;&#199;&#183;           > A0 71 D1 C7 B7 01 00 00 00 00 00 00 00 00 00 00 
{301} normal block at 0x000001B7C7D0E960, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{300} normal block at 0x000001B7C7D16610, 16 bytes long.
 Data: <xq&#209;&#199;&#183;           > 78 71 D1 C7 B7 01 00 00 00 00 00 00 00 00 00 00 
{299} normal block at 0x000001B7C7D166B0, 16 bytes long.
 Data: <Pq&#209;&#199;&#183;           > 50 71 D1 C7 B7 01 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x000001B7C7D16110, 16 bytes long.
 Data: <(q&#209;&#199;&#183;           > 28 71 D1 C7 B7 01 00 00 00 00 00 00 00 00 00 00 
{297} normal block at 0x000001B7C7D16570, 16 bytes long.
 Data: < q&#209;&#199;&#183;           > 00 71 D1 C7 B7 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000001B7C7D15110, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{295} normal block at 0x000001B7C7D164D0, 16 bytes long.
 Data: <x&#249;&#207;&#199;&#183;           > 78 F9 CF C7 B7 01 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000001B7C7D0E900, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{293} normal block at 0x000001B7C7D16C50, 16 bytes long.
 Data: <P&#249;&#207;&#199;&#183;           > 50 F9 CF C7 B7 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001B7C7D16480, 16 bytes long.
 Data: <(&#249;&#207;&#199;&#183;           > 28 F9 CF C7 B7 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001B7C7D16200, 16 bytes long.
 Data: < &#249;&#207;&#199;&#183;           > 00 F9 CF C7 B7 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001B7C7D16BB0, 16 bytes long.
 Data: <&#216;&#248;&#207;&#199;&#183;           > D8 F8 CF C7 B7 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001B7C7D16430, 16 bytes long.
 Data: <&#176;&#248;&#207;&#199;&#183;           > B0 F8 CF C7 B7 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001B7C7D163E0, 16 bytes long.
 Data: < &#248;&#207;&#199;&#183;           > 88 F8 CF C7 B7 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001B7C7D0F140, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{285} normal block at 0x000001B7C7D15FD0, 16 bytes long.
 Data: <`&#248;&#207;&#199;&#183;           > 60 F8 CF C7 B7 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000001B7C7CFF860, 320 bytes long.
 Data: <&#208;_&#209;&#199;&#183;   @&#241;&#208;&#199;&#183;   > D0 5F D1 C7 B7 01 00 00 40 F1 D0 C7 B7 01 00 00 
{283} normal block at 0x000001B7C7D16520, 16 bytes long.
 Data: <&#224;p&#209;&#199;&#183;           > E0 70 D1 C7 B7 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001B7C7D16980, 16 bytes long.
 Data: <&#184;p&#209;&#199;&#183;           > B8 70 D1 C7 B7 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001B7C7D0F080, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{280} normal block at 0x000001B7C7D16840, 16 bytes long.
 Data: < p&#209;&#199;&#183;           > 90 70 D1 C7 B7 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001B7C7D0EB40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{278} normal block at 0x000001B7C7D16390, 16 bytes long.
 Data: <&#216;o&#209;&#199;&#183;           > D8 6F D1 C7 B7 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001B7C7D161B0, 16 bytes long.
 Data: <&#176;o&#209;&#199;&#183;           > B0 6F D1 C7 B7 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001B7C7D16750, 16 bytes long.
 Data: < o&#209;&#199;&#183;           > 88 6F D1 C7 B7 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001B7C7D16DE0, 16 bytes long.
 Data: <`o&#209;&#199;&#183;           > 60 6F D1 C7 B7 01 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000001B7C7D16E30, 16 bytes long.
 Data: <8o&#209;&#199;&#183;           > 38 6F D1 C7 B7 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001B7C7D16930, 16 bytes long.
 Data: < o&#209;&#199;&#183;           > 10 6F D1 C7 B7 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001B7C7D15F30, 16 bytes long.
 Data: <&#224;U&#209;&#199;&#183;           > E0 55 D1 C7 B7 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001B7C7D155E0, 40 bytes long.
 Data: <0_&#209;&#199;&#183;   @^&#160;&#201;&#183;   > 30 5F D1 C7 B7 01 00 00 40 5E A0 C9 B7 01 00 00 
{269} normal block at 0x000001B7C7D16020, 16 bytes long.
 Data: <&#240;n&#209;&#199;&#183;           > F0 6E D1 C7 B7 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001B7C7D16340, 16 bytes long.
 Data: <&#200;n&#209;&#199;&#183;           > C8 6E D1 C7 B7 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001B7C7D0F0E0, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{266} normal block at 0x000001B7C7D165C0, 16 bytes long.
 Data: <&#160;n&#209;&#199;&#183;           > A0 6E D1 C7 B7 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001B7C7D16EA0, 992 bytes long.
 Data: <&#192;e&#209;&#199;&#183;   &#224;&#240;&#208;&#199;&#183;   > C0 65 D1 C7 B7 01 00 00 E0 F0 D0 C7 B7 01 00 00 
{101} normal block at 0x000001B7C7D0E8A0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{100} normal block at 0x000001B7C7D0AF00, 16 bytes long.
 Data: < &#217;&#207;&#199;&#183;           > 80 D9 CF C7 B7 01 00 00 00 00 00 00 00 00 00 00 
{99} normal block at 0x000001B7C7CFD980, 40 bytes long.
 Data: < &#175;&#208;&#199;&#183;   &#160;&#232;&#208;&#199;&#183;   > 00 AF D0 C7 B7 01 00 00 A0 E8 D0 C7 B7 01 00 00 
{78} normal block at 0x000001B7C7D0AA00, 16 bytes long.
 Data: < &#234;&#233;Z&#247;           > 80 EA E9 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{77} normal block at 0x000001B7C7D0B680, 16 bytes long.
 Data: <@&#233;&#233;Z&#247;           > 40 E9 E9 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{76} normal block at 0x000001B7C7D0AE10, 16 bytes long.
 Data: <&#248;W&#230;Z&#247;           > F8 57 E6 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{75} normal block at 0x000001B7C7D0ADC0, 16 bytes long.
 Data: <&#216;W&#230;Z&#247;           > D8 57 E6 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{74} normal block at 0x000001B7C7D0B630, 16 bytes long.
 Data: <P &#230;Z&#247;           > 50 04 E6 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{73} normal block at 0x000001B7C7D0AD20, 16 bytes long.
 Data: <0 &#230;Z&#247;           > 30 04 E6 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{72} normal block at 0x000001B7C7D0B0E0, 16 bytes long.
 Data: <&#224; &#230;Z&#247;           > E0 02 E6 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x000001B7C7D0B270, 16 bytes long.
 Data: <  &#230;Z&#247;           > 10 04 E6 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x000001B7C7D0A9B0, 16 bytes long.
 Data: <p &#230;Z&#247;           > 70 04 E6 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000001B7C7D0AC30, 16 bytes long.
 Data: < &#192;&#228;Z&#247;           > 18 C0 E4 5A F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra