Task 38679299

Name test_47-GPUGRID_TEST_ATM_40STEP_20261023-21-40-RND1838_0
Workunit 31621078
Created 26 Oct 2026, 20:06:47 UTC
Sent 26 Oct 2026, 20:06:50 UTC
Report deadline 31 Oct 2026, 20:06:50 UTC
Received 27 Oct 2026, 19:53:58 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 640055
Run time 19 min 30 sec
CPU time 18 min 26 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 46,380.59 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 748.45 MB
Peak swap size 11.50 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
20:34:37 (23944): wrapper (7.9.26016): starting
20:34:37 (23944): 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
20:34:38 (23944): Library/usr/bin/tar.exe exited; CPU time 0.000000
20:34:38 (23944): 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\14\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\14\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
20:53:20 (23944): C:/Windows/system32/cmd.exe exited; CPU time 1106.906250
20:53:20 (23944): 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: 18768035 bytes.
Dumping objects ->
{3835196} normal block at 0x00000293D110B170, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835185} normal block at 0x00000293D110B330, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835174} normal block at 0x00000293D110B9C0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835163} normal block at 0x00000293D10E4930, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835152} normal block at 0x00000293D10E47E0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835121} normal block at 0x00000293D2E8B410, 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) : {3835108} normal block at 0x00000293D10E01A0, 8 bytes long.
 Data: <   &#209;&#147;   > 00 00 07 D1 93 02 00 00 
{3833959} normal block at 0x00000293D10DFCF0, 8 bytes long.
 Data: <P&#178;&#233;&#210;&#147;   > 50 B2 E9 D2 93 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000293D10D6850, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000293D10D7150, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000293D10E5B00, 16 bytes long.
 Data: < h &#209;&#147;           > 98 68 0E D1 93 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000293D10E5BA0, 16 bytes long.
 Data: <ph &#209;&#147;           > 70 68 0E D1 93 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000293D10E0D30, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000293D10E5EC0, 16 bytes long.
 Data: <Hh &#209;&#147;           > 48 68 0E D1 93 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000293D10E58D0, 16 bytes long.
 Data: < h &#209;&#147;           > 20 68 0E D1 93 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000293D10E5600, 16 bytes long.
 Data: <&#248;g &#209;&#147;           > F8 67 0E D1 93 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000293D10E55B0, 16 bytes long.
 Data: <&#208;g &#209;&#147;           > D0 67 0E D1 93 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000293D10E4CB0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000293D10E5790, 16 bytes long.
 Data: < &#242; &#209;&#147;           > 08 F2 0C D1 93 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000293D10E1570, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000293D10E56A0, 16 bytes long.
 Data: <&#224;&#241; &#209;&#147;           > E0 F1 0C D1 93 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000293D10E5880, 16 bytes long.
 Data: <&#184;&#241; &#209;&#147;           > B8 F1 0C D1 93 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000293D10E6320, 16 bytes long.
 Data: < &#241; &#209;&#147;           > 90 F1 0C D1 93 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000293D10E6280, 16 bytes long.
 Data: <h&#241; &#209;&#147;           > 68 F1 0C D1 93 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000293D10E5B50, 16 bytes long.
 Data: <@&#241; &#209;&#147;           > 40 F1 0C D1 93 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000293D10E6230, 16 bytes long.
 Data: < &#241; &#209;&#147;           > 18 F1 0C D1 93 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000293D10E1390, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000293D10E6140, 16 bytes long.
 Data: <&#240;&#240; &#209;&#147;           > F0 F0 0C D1 93 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000293D10CF0F0, 320 bytes long.
 Data: <@a &#209;&#147;      &#209;&#147;   > 40 61 0E D1 93 02 00 00 90 13 0E D1 93 02 00 00 
{275} normal block at 0x00000293D10E64B0, 16 bytes long.
 Data: <&#176;g &#209;&#147;           > B0 67 0E D1 93 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000293D10E6000, 16 bytes long.
 Data: < g &#209;&#147;           > 88 67 0E D1 93 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000293D10E0E50, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000293D10E5C90, 16 bytes long.
 Data: <`g &#209;&#147;           > 60 67 0E D1 93 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000293D10E14B0, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000293D10E5830, 16 bytes long.
 Data: <&#168;f &#209;&#147;           > A8 66 0E D1 93 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000293D10E60A0, 16 bytes long.
 Data: < f &#209;&#147;           > 80 66 0E D1 93 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000293D10E5E70, 16 bytes long.
 Data: <Xf &#209;&#147;           > 58 66 0E D1 93 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000293D10E61E0, 16 bytes long.
 Data: <0f &#209;&#147;           > 30 66 0E D1 93 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000293D10E6190, 16 bytes long.
 Data: < f &#209;&#147;           > 08 66 0E D1 93 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000293D10E5FB0, 16 bytes long.
 Data: <&#224;e &#209;&#147;           > E0 65 0E D1 93 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000293D10E60F0, 16 bytes long.
 Data: <@L &#209;&#147;           > 40 4C 0E D1 93 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000293D10E4C40, 40 bytes long.
 Data: <&#240;` &#209;&#147;    &#180;&#232;&#210;&#147;   > F0 60 0E D1 93 02 00 00 10 B4 E8 D2 93 02 00 00 
{261} normal block at 0x00000293D10E62D0, 16 bytes long.
 Data: <&#192;e &#209;&#147;           > C0 65 0E D1 93 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000293D10E5740, 16 bytes long.
 Data: < e &#209;&#147;           > 98 65 0E D1 93 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000293D10E0C70, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000293D10E6370, 16 bytes long.
 Data: <pe &#209;&#147;           > 70 65 0E D1 93 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000293D10E6570, 992 bytes long.
 Data: <pc &#209;&#147;   p  &#209;&#147;   > 70 63 0E D1 93 02 00 00 70 0C 0E D1 93 02 00 00 
{93} normal block at 0x00000293D10E0CD0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000293D10DFC00, 16 bytes long.
 Data: <PH &#209;&#147;           > 50 48 0E D1 93 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000293D10E4850, 40 bytes long.
 Data: < &#252; &#209;&#147;   &#208;  &#209;&#147;   > 00 FC 0D D1 93 02 00 00 D0 0C 0E D1 93 02 00 00 
{70} normal block at 0x00000293D10E03D0, 16 bytes long.
 Data: < &#234;&#140;&#198;&#247;           > 80 EA 8C C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000293D10E0100, 16 bytes long.
 Data: <@&#233;&#140;&#198;&#247;           > 40 E9 8C C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000293D10DFB10, 16 bytes long.
 Data: <&#248;W&#137;&#198;&#247;           > F8 57 89 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000293D10E0380, 16 bytes long.
 Data: <&#216;W&#137;&#198;&#247;           > D8 57 89 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000293D10E0420, 16 bytes long.
 Data: <P &#137;&#198;&#247;           > 50 04 89 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000293D10E0290, 16 bytes long.
 Data: <0 &#137;&#198;&#247;           > 30 04 89 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000293D10E06F0, 16 bytes long.
 Data: <&#224; &#137;&#198;&#247;           > E0 02 89 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000293D10E0150, 16 bytes long.
 Data: <  &#137;&#198;&#247;           > 10 04 89 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000293D10E01F0, 16 bytes long.
 Data: <p &#137;&#198;&#247;           > 70 04 89 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000293D10DFB60, 16 bytes long.
 Data: < &#192;&#135;&#198;&#247;           > 18 C0 87 C6 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra