Task 38678800

Name test_637-GPUGRID_TEST_ATM_40STEP_20261023-26-40-RND0567_0
Workunit 31620605
Created 26 Oct 2026, 18:31:54 UTC
Sent 26 Oct 2026, 18:32:00 UTC
Report deadline 31 Oct 2026, 18:32:00 UTC
Received 26 Oct 2026, 19:23:15 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 550864
Run time 49 min 46 sec
CPU time 47 min 36 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 678.45 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>
14:33:34 (15972): wrapper (7.9.26016): starting
14:33:34 (15972): 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
14:33:46 (15972): Library/usr/bin/tar.exe exited; CPU time 0.062500
14:33:46 (15972): 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
15:22:51 (15972): C:/Windows/system32/cmd.exe exited; CPU time 2856.156250
15:22:51 (15972): 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: 39843219 bytes.
Dumping objects ->
{3835191} normal block at 0x000001D1AE2E5CA0, 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 0x000001D1AFE858F0, 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 0x000001D1AFE85770, 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 0x000001D1AFE85E90, 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 0x000001D1AFE85C50, 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 0x000001D1AE2E5B50, 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 0x000001D1AE2B71D0, 8 bytes long.
 Data: <  &&#174;&#209;   > 00 00 26 AE D1 01 00 00 
{3833953} normal block at 0x000001D1AE2B6FF0, 8 bytes long.
 Data: <&#224;&#131;&#232;&#175;&#209;   > E0 83 E8 AF D1 01 00 00 
..\zip\boinc_zip.cpp(122) : {308} normal block at 0x000001D1AE2C02D0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001D1AE2AABB0, 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 0x000001D1AE2C1E50, 16 bytes long.
 Data: < 9,&#174;&#209;           > 18 39 2C AE D1 01 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000001D1AE2C1C20, 16 bytes long.
 Data: <&#240;8,&#174;&#209;           > F0 38 2C AE D1 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001D1AE2BD7D0, 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 0x000001D1AE2C1CC0, 16 bytes long.
 Data: <&#200;8,&#174;&#209;           > C8 38 2C AE D1 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001D1AE2C1E00, 16 bytes long.
 Data: <&#160;8,&#174;&#209;           > A0 38 2C AE D1 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001D1AE2C2080, 16 bytes long.
 Data: <x8,&#174;&#209;           > 78 38 2C AE D1 01 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000001D1AE2C1900, 16 bytes long.
 Data: <P8,&#174;&#209;           > 50 38 2C AE D1 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001D1AE2BB3B0, 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 0x000001D1AE2C16D0, 16 bytes long.
 Data: < &#198;+&#174;&#209;           > 98 C6 2B AE D1 01 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000001D1AE2BCBD0, 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 0x000001D1AE2C1630, 16 bytes long.
 Data: <p&#198;+&#174;&#209;           > 70 C6 2B AE D1 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001D1AE2C1EF0, 16 bytes long.
 Data: <H&#198;+&#174;&#209;           > 48 C6 2B AE D1 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001D1AE2C1590, 16 bytes long.
 Data: < &#198;+&#174;&#209;           > 20 C6 2B AE D1 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001D1AE2C1400, 16 bytes long.
 Data: <&#248;&#197;+&#174;&#209;           > F8 C5 2B AE D1 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001D1AE2C12C0, 16 bytes long.
 Data: <&#208;&#197;+&#174;&#209;           > D0 C5 2B AE D1 01 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000001D1AE2C1770, 16 bytes long.
 Data: <&#168;&#197;+&#174;&#209;           > A8 C5 2B AE D1 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001D1AE2BC990, 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 0x000001D1AE2C1360, 16 bytes long.
 Data: < &#197;+&#174;&#209;           > 80 C5 2B AE D1 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001D1AE2BC580, 320 bytes long.
 Data: <` ,&#174;&#209;    &#201;+&#174;&#209;   > 60 13 2C AE D1 01 00 00 90 C9 2B AE D1 01 00 00 
{272} normal block at 0x000001D1AE2C14F0, 16 bytes long.
 Data: <08,&#174;&#209;           > 30 38 2C AE D1 01 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000001D1AE2C18B0, 16 bytes long.
 Data: < 8,&#174;&#209;           > 08 38 2C AE D1 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001D1AE2BCC30, 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 0x000001D1AE2C1720, 16 bytes long.
 Data: <&#224;7,&#174;&#209;           > E0 37 2C AE D1 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001D1AE2BD3B0, 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 0x000001D1AE2C1AE0, 16 bytes long.
 Data: <(7,&#174;&#209;           > 28 37 2C AE D1 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001D1AE2C2030, 16 bytes long.
 Data: < 7,&#174;&#209;           > 00 37 2C AE D1 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001D1AE2C17C0, 16 bytes long.
 Data: <&#216;6,&#174;&#209;           > D8 36 2C AE D1 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001D1AE2C1220, 16 bytes long.
 Data: <&#176;6,&#174;&#209;           > B0 36 2C AE D1 01 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000001D1AE2C1310, 16 bytes long.
 Data: < 6,&#174;&#209;           > 88 36 2C AE D1 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001D1AE2C14A0, 16 bytes long.
 Data: <`6,&#174;&#209;           > 60 36 2C AE D1 01 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000001D1AE2C1B80, 16 bytes long.
 Data: <0&#183;+&#174;&#209;           > 30 B7 2B AE D1 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001D1AE2BB730, 40 bytes long.
 Data: <  ,&#174;&#209;   P[.&#174;&#209;   > 80 1B 2C AE D1 01 00 00 50 5B 2E AE D1 01 00 00 
{258} normal block at 0x000001D1AE2C1DB0, 16 bytes long.
 Data: <@6,&#174;&#209;           > 40 36 2C AE D1 01 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000001D1AE2C19F0, 16 bytes long.
 Data: < 6,&#174;&#209;           > 18 36 2C AE D1 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001D1AE2BD590, 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 0x000001D1AE2C1540, 16 bytes long.
 Data: <&#240;5,&#174;&#209;           > F0 35 2C AE D1 01 00 00 00 00 00 00 00 00 00 00 
{254} normal block at 0x000001D1AE2C35F0, 992 bytes long.
 Data: <@ ,&#174;&#209;    &#213;+&#174;&#209;   > 40 15 2C AE D1 01 00 00 90 D5 2B AE D1 01 00 00 
{90} normal block at 0x000001D1AE2BCFF0, 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 0x000001D1AE2B6B90, 16 bytes long.
 Data: <`&#185;+&#174;&#209;           > 60 B9 2B AE D1 01 00 00 00 00 00 00 00 00 00 00 
{88} normal block at 0x000001D1AE2BB960, 40 bytes long.
 Data: < k+&#174;&#209;   &#240;&#207;+&#174;&#209;   > 90 6B 2B AE D1 01 00 00 F0 CF 2B AE D1 01 00 00 
{67} normal block at 0x000001D1AE2B6E60, 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 0x000001D1AE2B6E10, 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 0x000001D1AE2B6780, 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 0x000001D1AE2B7450, 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 0x000001D1AE2B7400, 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 0x000001D1AE2B6A50, 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 0x000001D1AE2B7180, 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 0x000001D1AE2B67D0, 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 0x000001D1AE2B7040, 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 0x000001D1AE2B74F0, 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>
]]>


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