Task 38672438

Name test_631-GPUGRID_TEST_ATM_40STEP_20261023-16-40-RND0730_0
Workunit 31614580
Created 25 Oct 2026, 23:26:03 UTC
Sent 25 Oct 2026, 23:26:07 UTC
Report deadline 30 Oct 2026, 23:26:07 UTC
Received 25 Oct 2026, 23:52:01 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 654805
Run time 25 min 14 sec
CPU time 19 min 38 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 34,717.23 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 688.48 MB
Peak swap size 3.96 GB
Peak disk usage 4.17 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
06:30:39 (19688): wrapper (7.9.26016): starting
06:30:39 (19688): 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
06:30:41 (19688): Library/usr/bin/tar.exe exited; CPU time 0.000000
06:30:41 (19688): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
WARNING: Retrying (Retry(total=4, connect=None, read=None, redirect=None, status=None)) after connection broken by 'ProxyError('Cannot connect to proxy.', TimeoutError('_ssl.c:989: The handshake operation timed out'))': /simple/pyaml/
  WARNING: The script pyaml.exe is installed in 'C:\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 'C:\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
06:51:46 (19688): C:/Windows/system32/cmd.exe exited; CPU time 1178.625000
06:51:46 (19688): 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: 20879055 bytes.
Dumping objects ->
{3835184} normal block at 0x000002A83B1DC930, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835173} normal block at 0x000002A83B1DC230, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835162} normal block at 0x000002A83B1DC9A0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835151} normal block at 0x000002A83B1DBDD0, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835140} normal block at 0x000002A8395B4790, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835109} normal block at 0x000002A83B225EB0, 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) : {3835096} normal block at 0x000002A8395AFA80, 8 bytes long.
 Data: <  V9&#168;   > 00 00 56 39 A8 02 00 00 
{3833955} normal block at 0x000002A8395B0160, 8 bytes long.
 Data: <&#160;9(;&#168;   > A0 39 28 3B A8 02 00 00 
..\zip\boinc_zip.cpp(122) : {309} normal block at 0x000002A8395B1030, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002A8395A6340, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{293} normal block at 0x000002A8395B5D90, 16 bytes long.
 Data: <HW[9&#168;           > 48 57 5B 39 A8 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000002A8395B5DE0, 16 bytes long.
 Data: < W[9&#168;           > 20 57 5B 39 A8 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002A8395AF170, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{290} normal block at 0x000002A8395B6650, 16 bytes long.
 Data: <&#248;V[9&#168;           > F8 56 5B 39 A8 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002A8395B6740, 16 bytes long.
 Data: <&#208;V[9&#168;           > D0 56 5B 39 A8 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002A8395B5F70, 16 bytes long.
 Data: <&#168;V[9&#168;           > A8 56 5B 39 A8 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000002A8395B6240, 16 bytes long.
 Data: <&#128;V[9&#168;           > 80 56 5B 39 A8 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002A8395B4950, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{285} normal block at 0x000002A8395B61A0, 16 bytes long.
 Data: < &#144;Z9&#168;           > 18 90 5A 39 A8 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x000002A8395AE7B0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{283} normal block at 0x000002A8395B5F20, 16 bytes long.
 Data: <&#240;&#143;Z9&#168;           > F0 8F 5A 39 A8 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002A8395B6060, 16 bytes long.
 Data: <&#200;&#143;Z9&#168;           > C8 8F 5A 39 A8 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002A8395B5A20, 16 bytes long.
 Data: <&#160;&#143;Z9&#168;           > A0 8F 5A 39 A8 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002A8395B61F0, 16 bytes long.
 Data: <x&#143;Z9&#168;           > 78 8F 5A 39 A8 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002A8395B6150, 16 bytes long.
 Data: <P&#143;Z9&#168;           > 50 8F 5A 39 A8 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000002A8395B6010, 16 bytes long.
 Data: <(&#143;Z9&#168;           > 28 8F 5A 39 A8 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002A8395AEE70, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{275} normal block at 0x000002A8395B5CF0, 16 bytes long.
 Data: < &#143;Z9&#168;           > 00 8F 5A 39 A8 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002A8395A8F00, 320 bytes long.
 Data: <&#240;\[9&#168;   p&#238;Z9&#168;   > F0 5C 5B 39 A8 02 00 00 70 EE 5A 39 A8 02 00 00 
{273} normal block at 0x000002A8395B5930, 16 bytes long.
 Data: <`V[9&#168;           > 60 56 5B 39 A8 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000002A8395B6290, 16 bytes long.
 Data: <8V[9&#168;           > 38 56 5B 39 A8 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002A8395AF470, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{270} normal block at 0x000002A8395B5E30, 16 bytes long.
 Data: < V[9&#168;           > 10 56 5B 39 A8 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002A8395AF230, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{268} normal block at 0x000002A8395B67E0, 16 bytes long.
 Data: <XU[9&#168;           > 58 55 5B 39 A8 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002A8395B6330, 16 bytes long.
 Data: <0U[9&#168;           > 30 55 5B 39 A8 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002A8395B6100, 16 bytes long.
 Data: < U[9&#168;           > 08 55 5B 39 A8 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002A8395B66A0, 16 bytes long.
 Data: <&#224;T[9&#168;           > E0 54 5B 39 A8 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000002A8395B6560, 16 bytes long.
 Data: <&#184;T[9&#168;           > B8 54 5B 39 A8 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002A8395AFD00, 16 bytes long.
 Data: <&#144;T[9&#168;           > 90 54 5B 39 A8 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000002A8395AFA30, 16 bytes long.
 Data: <pH[9&#168;           > 70 48 5B 39 A8 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002A8395B4870, 40 bytes long.
 Data: <0&#250;Z9&#168;   &#176;^";&#168;   > 30 FA 5A 39 A8 02 00 00 B0 5E 22 3B A8 02 00 00 
{259} normal block at 0x000002A8395B00C0, 16 bytes long.
 Data: <pT[9&#168;           > 70 54 5B 39 A8 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000002A8395AF800, 16 bytes long.
 Data: <HT[9&#168;           > 48 54 5B 39 A8 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002A8395AF650, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{256} normal block at 0x000002A8395AF7B0, 16 bytes long.
 Data: < T[9&#168;           > 20 54 5B 39 A8 02 00 00 00 00 00 00 00 00 00 00 
{255} normal block at 0x000002A8395B5420, 992 bytes long.
 Data: <&#176;&#247;Z9&#168;   P&#246;Z9&#168;   > B0 F7 5A 39 A8 02 00 00 50 F6 5A 39 A8 02 00 00 
{91} normal block at 0x000002A8395AF050, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{90} normal block at 0x000002A8395AF990, 16 bytes long.
 Data: < H[9&#168;           > 00 48 5B 39 A8 02 00 00 00 00 00 00 00 00 00 00 
{89} normal block at 0x000002A8395B4800, 40 bytes long.
 Data: <&#144;&#249;Z9&#168;   P&#240;Z9&#168;   > 90 F9 5A 39 A8 02 00 00 50 F0 5A 39 A8 02 00 00 
{68} normal block at 0x000002A8395AFE90, 16 bytes long.
 Data: <&#128;&#234;&#188;&#221;&#246;           > 80 EA BC DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002A8395B0110, 16 bytes long.
 Data: <@&#233;&#188;&#221;&#246;           > 40 E9 BC DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002A8395AF8F0, 16 bytes long.
 Data: <&#248;W &#221;&#246;           > F8 57 B9 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002A8395B05C0, 16 bytes long.
 Data: <&#216;W &#221;&#246;           > D8 57 B9 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002A8395AF8A0, 16 bytes long.
 Data: <P  &#221;&#246;           > 50 04 B9 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002A8395B0660, 16 bytes long.
 Data: <0  &#221;&#246;           > 30 04 B9 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002A8395B0480, 16 bytes long.
 Data: <&#224;  &#221;&#246;           > E0 02 B9 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002A8395AF9E0, 16 bytes long.
 Data: <   &#221;&#246;           > 10 04 B9 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000002A8395B0430, 16 bytes long.
 Data: <p  &#221;&#246;           > 70 04 B9 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
{59} normal block at 0x000002A8395B01B0, 16 bytes long.
 Data: < &#192;&#183;&#221;&#246;           > 18 C0 B7 DD F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra