Task 38688587

Name test_855-GPUGRID_TEST_ATM_40STEP_20261023-36-40-RND6200_1
Workunit 31629913
Created 28 Oct 2026, 14:56:49 UTC
Sent 28 Oct 2026, 14:56:53 UTC
Report deadline 2 Nov 2026, 14:56:53 UTC
Received 28 Oct 2026, 15:39:56 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 630739
Run time 41 min 45 sec
CPU time 38 min 7 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 15,302.18 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 731.57 MB
Peak swap size 11.39 GB
Peak disk usage 3.03 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
10:59:15 (17220): wrapper (7.9.26016): starting
10:59:15 (17220): 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
10:59:18 (17220): Library/usr/bin/tar.exe exited; CPU time 0.000000
10:59:18 (17220): 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\28\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\28\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
11:39:12 (17220): C:/Windows/system32/cmd.exe exited; CPU time 2287.890625
11:39:12 (17220): 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: 50834519 bytes.
Dumping objects ->
{3835284} normal block at 0x00000145BF17DF10, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835273} normal block at 0x00000145BD4B4A50, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x00000145BD4B4970, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835251} normal block at 0x00000145BD4B4890, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835240} normal block at 0x00000145BD4B47B0, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835209} normal block at 0x00000145BF1C8B80, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835198} normal block at 0x00000145BF1DE310, 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) : {3835195} normal block at 0x00000145BD4AF730, 8 bytes long.
 Data: <  B&#189;E   > 00 00 42 BD 45 01 00 00 
{3834571} normal block at 0x00000145BF1DF180, 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 0x00000145BD4B0270, 8 bytes long.
 Data: < 9"&#191;E   > 80 39 22 BF 45 01 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000145BD4A6240, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000145BD4A7670, 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 0x00000145BD4B5790, 16 bytes long.
 Data: < gK&#189;E           > 08 67 4B BD 45 01 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000145BD4B5FB0, 16 bytes long.
 Data: <&#224;fK&#189;E           > E0 66 4B BD 45 01 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000145BD4B1640, 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 0x00000145BD4B6370, 16 bytes long.
 Data: <&#184;fK&#189;E           > B8 66 4B BD 45 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000145BD4B5A10, 16 bytes long.
 Data: < fK&#189;E           > 90 66 4B BD 45 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000145BD4B5740, 16 bytes long.
 Data: <hfK&#189;E           > 68 66 4B BD 45 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000145BD4B57E0, 16 bytes long.
 Data: <@fK&#189;E           > 40 66 4B BD 45 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000145BD4B4820, 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 0x00000145BD4B5BF0, 16 bytes long.
 Data: <&#248;&#159;J&#189;E           > F8 9F 4A BD 45 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000145BD4B14C0, 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 0x00000145BD4B56A0, 16 bytes long.
 Data: <&#208;&#159;J&#189;E           > D0 9F 4A BD 45 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000145BD4B5C90, 16 bytes long.
 Data: <&#168;&#159;J&#189;E           > A8 9F 4A BD 45 01 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000145BD4B5560, 16 bytes long.
 Data: < &#159;J&#189;E           > 80 9F 4A BD 45 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000145BD4B60A0, 16 bytes long.
 Data: <X&#159;J&#189;E           > 58 9F 4A BD 45 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000145BD4B5CE0, 16 bytes long.
 Data: <0&#159;J&#189;E           > 30 9F 4A BD 45 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000145BD4B6050, 16 bytes long.
 Data: < &#159;J&#189;E           > 08 9F 4A BD 45 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000145BD4B08C0, 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 0x00000145BD4B5D30, 16 bytes long.
 Data: <&#224;&#158;J&#189;E           > E0 9E 4A BD 45 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000145BD4A9EE0, 320 bytes long.
 Data: <0]K&#189;E   &#192; K&#189;E   > 30 5D 4B BD 45 01 00 00 C0 08 4B BD 45 01 00 00 
{277} normal block at 0x00000145BD4B5600, 16 bytes long.
 Data: < fK&#189;E           > 20 66 4B BD 45 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000145BD4B59C0, 16 bytes long.
 Data: <&#248;eK&#189;E           > F8 65 4B BD 45 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000145BD4B1400, 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 0x00000145BD4B62D0, 16 bytes long.
 Data: <&#208;eK&#189;E           > D0 65 4B BD 45 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000145BD4B1220, 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 0x00000145BD4B61E0, 16 bytes long.
 Data: < eK&#189;E           > 18 65 4B BD 45 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000145BD4B5AB0, 16 bytes long.
 Data: <&#240;dK&#189;E           > F0 64 4B BD 45 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000145BD4B5650, 16 bytes long.
 Data: <&#200;dK&#189;E           > C8 64 4B BD 45 01 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000145BD4B5510, 16 bytes long.
 Data: <&#160;dK&#189;E           > A0 64 4B BD 45 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000145BD4B55B0, 16 bytes long.
 Data: <xdK&#189;E           > 78 64 4B BD 45 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000145BD4B56F0, 16 bytes long.
 Data: <PdK&#189;E           > 50 64 4B BD 45 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000145BD4B54C0, 16 bytes long.
 Data: < IK&#189;E           > 00 49 4B BD 45 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000145BD4B4900, 40 bytes long.
 Data: <&#192;TK&#189;E    &#139; &#191;E   > C0 54 4B BD 45 01 00 00 80 8B 1C BF 45 01 00 00 
{263} normal block at 0x00000145BD4B6190, 16 bytes long.
 Data: <0dK&#189;E           > 30 64 4B BD 45 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000145BD4B5E70, 16 bytes long.
 Data: < dK&#189;E           > 08 64 4B BD 45 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000145BD4B13A0, 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 0x00000145BD4B6140, 16 bytes long.
 Data: <&#224;cK&#189;E           > E0 63 4B BD 45 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000145BD4B63E0, 992 bytes long.
 Data: <@aK&#189;E   &#160; K&#189;E   > 40 61 4B BD 45 01 00 00 A0 13 4B BD 45 01 00 00 
{95} normal block at 0x00000145BD4B0FE0, 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 0x00000145BD4B0590, 16 bytes long.
 Data: <`&#201;I&#189;E           > 60 C9 49 BD 45 01 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000145BD49C960, 40 bytes long.
 Data: <  K&#189;E   &#224; K&#189;E   > 90 05 4B BD 45 01 00 00 E0 0F 4B BD 45 01 00 00 
{72} normal block at 0x00000145BD4B0540, 16 bytes long.
 Data: < &#234;&#217;x&#247;           > 80 EA D9 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000145BD4AFC80, 16 bytes long.
 Data: <@&#233;&#217;x&#247;           > 40 E9 D9 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000145BD4B01D0, 16 bytes long.
 Data: <&#248;W&#214;x&#247;           > F8 57 D6 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000145BD4B04F0, 16 bytes long.
 Data: <&#216;W&#214;x&#247;           > D8 57 D6 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000145BD4B0130, 16 bytes long.
 Data: <P &#214;x&#247;           > 50 04 D6 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000145BD4B04A0, 16 bytes long.
 Data: <0 &#214;x&#247;           > 30 04 D6 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000145BD4B0040, 16 bytes long.
 Data: <&#224; &#214;x&#247;           > E0 02 D6 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000145BD4B0450, 16 bytes long.
 Data: <  &#214;x&#247;           > 10 04 D6 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000145BD4AF9B0, 16 bytes long.
 Data: <p &#214;x&#247;           > 70 04 D6 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000145BD4AF960, 16 bytes long.
 Data: < &#192;&#212;x&#247;           > 18 C0 D4 78 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


©2026 Universitat Pompeu Fabra