Task 38671351

Name test_34-GPUGRID_TEST_ATM_40STEP_20261023-11-40-RND9539_1
Workunit 31613052
Created 25 Oct 2026, 20:16:17 UTC
Sent 25 Oct 2026, 20:16:24 UTC
Report deadline 30 Oct 2026, 20:16:24 UTC
Received 25 Oct 2026, 21:03:49 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550864
Run time 46 min 8 sec
CPU time 43 min 59 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 5,030.17 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 654.66 MB
Peak swap size 3.70 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.8</core_client_version>
<![CDATA[
<stderr_txt>
16:17:51 (14036): wrapper (7.9.26016): starting
16:17:51 (14036): 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
16:18:02 (14036): Library/usr/bin/tar.exe exited; CPU time 0.093750
16:18:02 (14036): 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 'P:\BOINC\data\slots\5\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 'P:\BOINC\data\slots\5\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
17:03:26 (14036): C:/Windows/system32/cmd.exe exited; CPU time 2639.000000
17:03:26 (14036): called boinc_finish(0)
0 bytes in 0 Free Blocks.
176 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: 36806091 bytes.
Dumping objects ->
{3835191} normal block at 0x000001DFEC5D5A70, 48 bytes long.
 Data: <PATH=P:\BOINC\da> 50 41 54 48 3D 50 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835180} normal block at 0x000001DFEE255830, 32 bytes long.
 Data: <HOME=P:\BOINC\da> 48 4F 4D 45 3D 50 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835169} normal block at 0x000001DFEE255B90, 32 bytes long.
 Data: <TMP=P:\BOINC\dat> 54 4D 50 3D 50 3A 5C 42 4F 49 4E 43 5C 64 61 74 
{3835158} normal block at 0x000001DFEE2557D0, 32 bytes long.
 Data: <TEMP=P:\BOINC\da> 54 45 4D 50 3D 50 3A 5C 42 4F 49 4E 43 5C 64 61 
{3835147} normal block at 0x000001DFEE255A70, 32 bytes long.
 Data: <TMPDIR=P:\BOINC\> 54 4D 50 44 49 52 3D 50 3A 5C 42 4F 49 4E 43 5C 
{3835116} normal block at 0x000001DFEC5D6330, 48 bytes long.
 Data: <PATH=P:\BOINC\da> 50 41 54 48 3D 50 3A 5C 42 4F 49 4E 43 5C 64 61 
..\api\boinc_api.cpp(309) : {3835103} normal block at 0x000001DFEC5A7020, 8 bytes long.
 Data: <  	&#238;&#223;   > 00 00 09 EE DF 01 00 00 
{3833953} normal block at 0x000001DFEC5A6A30, 8 bytes long.
 Data: < v!&#238;&#223;   > 10 76 21 EE DF 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001DFEC5B0120, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001DFEC5AC510, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{292} normal block at 0x000001DFEC5B1390, 16 bytes long.
 Data: <&#168;8[&#236;&#223;           > A8 38 5B EC DF 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001DFEC5B1B60, 16 bytes long.
 Data: < 8[&#236;&#223;           > 80 38 5B EC DF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001DFEC5ACFE0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{289} normal block at 0x000001DFEC5B17F0, 16 bytes long.
 Data: <X8[&#236;&#223;           > 58 38 5B EC DF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001DFEC5B1E30, 16 bytes long.
 Data: <08[&#236;&#223;           > 30 38 5B EC DF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001DFEC5B1AC0, 16 bytes long.
 Data: < 8[&#236;&#223;           > 08 38 5B EC DF 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001DFEC5B2100, 16 bytes long.
 Data: <&#224;7[&#236;&#223;           > E0 37 5B EC DF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001DFEC5AB490, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{284} normal block at 0x000001DFEC5B17A0, 16 bytes long.
 Data: <&#168;&#176;Y&#236;&#223;           > A8 B0 59 EC DF 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001DFEC5ACE00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{282} normal block at 0x000001DFEC5B1750, 16 bytes long.
 Data: < &#176;Y&#236;&#223;           > 80 B0 59 EC DF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001DFEC5B1D90, 16 bytes long.
 Data: <X&#176;Y&#236;&#223;           > 58 B0 59 EC DF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001DFEC5B1DE0, 16 bytes long.
 Data: <0&#176;Y&#236;&#223;           > 30 B0 59 EC DF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001DFEC5B1610, 16 bytes long.
 Data: < &#176;Y&#236;&#223;           > 08 B0 59 EC DF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001DFEC5B1B10, 16 bytes long.
 Data: <&#224;&#175;Y&#236;&#223;           > E0 AF 59 EC DF 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001DFEC5B15C0, 16 bytes long.
 Data: <&#184;&#175;Y&#236;&#223;           > B8 AF 59 EC DF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001DFEC5ACEC0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{274} normal block at 0x000001DFEC5B1340, 16 bytes long.
 Data: < &#175;Y&#236;&#223;           > 90 AF 59 EC DF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001DFEC59AF90, 320 bytes long.
 Data: <@ [&#236;&#223;   &#192;&#206;Z&#236;&#223;   > 40 13 5B EC DF 01 00 00 C0 CE 5A EC DF 01 00 00 
{272} normal block at 0x000001DFEC5B1A70, 16 bytes long.
 Data: <&#192;7[&#236;&#223;           > C0 37 5B EC DF 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001DFEC5B1660, 16 bytes long.
 Data: < 7[&#236;&#223;           > 98 37 5B EC DF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001DFEC5ACF80, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{269} normal block at 0x000001DFEC5B1930, 16 bytes long.
 Data: <p7[&#236;&#223;           > 70 37 5B EC DF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001DFEC5AD100, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{267} normal block at 0x000001DFEC5B12F0, 16 bytes long.
 Data: <&#184;6[&#236;&#223;           > B8 36 5B EC DF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001DFEC5B1A20, 16 bytes long.
 Data: < 6[&#236;&#223;           > 90 36 5B EC DF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001DFEC5B1570, 16 bytes long.
 Data: <h6[&#236;&#223;           > 68 36 5B EC DF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001DFEC5B11B0, 16 bytes long.
 Data: <@6[&#236;&#223;           > 40 36 5B EC DF 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001DFEC5B1520, 16 bytes long.
 Data: < 6[&#236;&#223;           > 18 36 5B EC DF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001DFEC5B13E0, 16 bytes long.
 Data: <&#240;5[&#236;&#223;           > F0 35 5B EC DF 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001DFEC5B1840, 16 bytes long.
 Data: < &#184;Z&#236;&#223;           > 10 B8 5A EC DF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001DFEC5AB810, 40 bytes long.
 Data: <@ [&#236;&#223;   0c]&#236;&#223;   > 40 18 5B EC DF 01 00 00 30 63 5D EC DF 01 00 00 
{258} normal block at 0x000001DFEC5B1480, 16 bytes long.
 Data: <&#208;5[&#236;&#223;           > D0 35 5B EC DF 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001DFEC5B1D40, 16 bytes long.
 Data: <&#168;5[&#236;&#223;           > A8 35 5B EC DF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001DFEC5AD640, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{255} normal block at 0x000001DFEC5B18E0, 16 bytes long.
 Data: < 5[&#236;&#223;           > 80 35 5B EC DF 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001DFEC5B3580, 992 bytes long.
 Data: <&#224; [&#236;&#223;   @&#214;Z&#236;&#223;   > E0 18 5B EC DF 01 00 00 40 D6 5A EC DF 01 00 00 
{90} normal block at 0x000001DFEC5AD460, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{89} normal block at 0x000001DFEC5A7340, 16 bytes long.
 Data: <&#176;&#179;Z&#236;&#223;           > B0 B3 5A EC DF 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001DFEC5AB3B0, 40 bytes long.
 Data: <@sZ&#236;&#223;   `&#212;Z&#236;&#223;   > 40 73 5A EC DF 01 00 00 60 D4 5A EC DF 01 00 00 
{67} normal block at 0x000001DFEC5A7480, 16 bytes long.
 Data: < &#234;[&#255;&#247;           > 80 EA 5B FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001DFEC5A6EE0, 16 bytes long.
 Data: <@&#233;[&#255;&#247;           > 40 E9 5B FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001DFEC5A6FD0, 16 bytes long.
 Data: <&#248;WX&#255;&#247;           > F8 57 58 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001DFEC5A72F0, 16 bytes long.
 Data: <&#216;WX&#255;&#247;           > D8 57 58 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001DFEC5A6710, 16 bytes long.
 Data: <P X&#255;&#247;           > 50 04 58 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001DFEC5A7110, 16 bytes long.
 Data: <0 X&#255;&#247;           > 30 04 58 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001DFEC5A72A0, 16 bytes long.
 Data: <&#224; X&#255;&#247;           > E0 02 58 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001DFEC5A6F80, 16 bytes long.
 Data: <  X&#255;&#247;           > 10 04 58 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000001DFEC5A6940, 16 bytes long.
 Data: <p X&#255;&#247;           > 70 04 58 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
{58} normal block at 0x000001DFEC5A6DF0, 16 bytes long.
 Data: < &#192;V&#255;&#247;           > 18 C0 56 FF F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra