Task 38659352

Name test_1404-GPUGRID_TEST_ATM_2STEP_20261024-0-2-RND7231_0
Workunit 31602902
Created 24 Oct 2026, 13:23:45 UTC
Sent 24 Oct 2026, 15:18:24 UTC
Report deadline 29 Oct 2026, 15:18:24 UTC
Received 24 Oct 2026, 19:09:51 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 628942
Run time 1 hours 3 min 36 sec
CPU time 51 min 53 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 2,879.75 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 674.03 MB
Peak swap size 2.19 GB
Peak disk usage 2.97 GB

Stderr output

<core_client_version>8.0.2</core_client_version>
<![CDATA[
<stderr_txt>
13:21:15 (7956): wrapper (7.9.26016): starting
13:21:15 (7956): 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
13:21:32 (7956): Library/usr/bin/tar.exe exited; CPU time 0.031250
13:21:32 (7956): 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\2\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\2\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
14:24:17 (7956): C:/Windows/system32/cmd.exe exited; CPU time 3113.796875
14:24:18 (7956): 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: 45312017 bytes.
Dumping objects ->
{3835273} normal block at 0x0000023BBF806BF0, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835262} normal block at 0x0000023BBF807520, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835251} normal block at 0x0000023BBF8068E0, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835240} normal block at 0x0000023BBF806E20, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835229} normal block at 0x0000023BBF806720, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835198} normal block at 0x0000023BC134BE50, 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) : {3835185} normal block at 0x0000023BBF7DB2C0, 8 bytes long.
 Data: <  {&#191;;   > 00 00 7B BF 3B 02 00 00 
{3833957} normal block at 0x0000023BBF7DB1D0, 8 bytes long.
 Data: <`&#196;|&#191;;   > 60 C4 7C BF 3B 02 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x0000023BBF7CFEB0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x0000023BBF7CC0F0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{294} normal block at 0x0000023BBF7E38F0, 16 bytes long.
 Data: <&#232;D~&#191;;           > E8 44 7E BF 3B 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x0000023BBF7E3260, 16 bytes long.
 Data: <&#192;D~&#191;;           > C0 44 7E BF 3B 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x0000023BBF7DD6A0, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{291} normal block at 0x0000023BBF7E3620, 16 bytes long.
 Data: < D~&#191;;           > 98 44 7E BF 3B 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x0000023BBF7E31C0, 16 bytes long.
 Data: <pD~&#191;;           > 70 44 7E BF 3B 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x0000023BBF7E30D0, 16 bytes long.
 Data: <HD~&#191;;           > 48 44 7E BF 3B 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x0000023BBF7E3080, 16 bytes long.
 Data: < D~&#191;;           > 20 44 7E BF 3B 02 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x0000023BBF7DF230, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{286} normal block at 0x0000023BBF7E3B70, 16 bytes long.
 Data: < &#224;|&#191;;           > 18 E0 7C BF 3B 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x0000023BBF7DD640, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{284} normal block at 0x0000023BBF7E38A0, 16 bytes long.
 Data: <&#240;&#223;|&#191;;           > F0 DF 7C BF 3B 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x0000023BBF7E3B20, 16 bytes long.
 Data: <&#200;&#223;|&#191;;           > C8 DF 7C BF 3B 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x0000023BBF7E2FE0, 16 bytes long.
 Data: <&#160;&#223;|&#191;;           > A0 DF 7C BF 3B 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x0000023BBF7E35D0, 16 bytes long.
 Data: <x&#223;|&#191;;           > 78 DF 7C BF 3B 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x0000023BBF7E34E0, 16 bytes long.
 Data: <P&#223;|&#191;;           > 50 DF 7C BF 3B 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x0000023BBF7E2E50, 16 bytes long.
 Data: <(&#223;|&#191;;           > 28 DF 7C BF 3B 02 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x0000023BBF7DD0A0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{276} normal block at 0x0000023BBF7E3170, 16 bytes long.
 Data: < &#223;|&#191;;           > 00 DF 7C BF 3B 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x0000023BBF7CDF00, 320 bytes long.
 Data: <p1~&#191;;   &#160;&#208;}&#191;;   > 70 31 7E BF 3B 02 00 00 A0 D0 7D BF 3B 02 00 00 
{274} normal block at 0x0000023BBF7E3D50, 16 bytes long.
 Data: < D~&#191;;           > 00 44 7E BF 3B 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x0000023BBF7E3CB0, 16 bytes long.
 Data: <&#216;C~&#191;;           > D8 43 7E BF 3B 02 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x0000023BBF7DDBE0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{271} normal block at 0x0000023BBF7E3C60, 16 bytes long.
 Data: <&#176;C~&#191;;           > B0 43 7E BF 3B 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x0000023BBF7DD580, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{269} normal block at 0x0000023BBF7E3210, 16 bytes long.
 Data: <&#248;B~&#191;;           > F8 42 7E BF 3B 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x0000023BBF7E2F40, 16 bytes long.
 Data: <&#208;B~&#191;;           > D0 42 7E BF 3B 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x0000023BBF7E3580, 16 bytes long.
 Data: <&#168;B~&#191;;           > A8 42 7E BF 3B 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x0000023BBF7E2EA0, 16 bytes long.
 Data: < B~&#191;;           > 80 42 7E BF 3B 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x0000023BBF7E3800, 16 bytes long.
 Data: <XB~&#191;;           > 58 42 7E BF 3B 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x0000023BBF7E3120, 16 bytes long.
 Data: <0B~&#191;;           > 30 42 7E BF 3B 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x0000023BBF7E2E00, 16 bytes long.
 Data: < &#246;}&#191;;           > 20 F6 7D BF 3B 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x0000023BBF7DF620, 40 bytes long.
 Data: < .~&#191;;   P&#190;4&#193;;   > 00 2E 7E BF 3B 02 00 00 50 BE 34 C1 3B 02 00 00 
{260} normal block at 0x0000023BBF7E2EF0, 16 bytes long.
 Data: < B~&#191;;           > 10 42 7E BF 3B 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x0000023BBF7E3D00, 16 bytes long.
 Data: <&#232;A~&#191;;           > E8 41 7E BF 3B 02 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x0000023BBF7DDA00, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{257} normal block at 0x0000023BBF7E3670, 16 bytes long.
 Data: <&#192;A~&#191;;           > C0 41 7E BF 3B 02 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x0000023BBF7E41C0, 992 bytes long.
 Data: <p6~&#191;;    &#218;}&#191;;   > 70 36 7E BF 3B 02 00 00 00 DA 7D BF 3B 02 00 00 
{92} normal block at 0x0000023BBF7DD040, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{91} normal block at 0x0000023BBF7DB0E0, 16 bytes long.
 Data: <&#224;&#240;}&#191;;           > E0 F0 7D BF 3B 02 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x0000023BBF7DF0E0, 40 bytes long.
 Data: <&#224;&#176;}&#191;;   @&#208;}&#191;;   > E0 B0 7D BF 3B 02 00 00 40 D0 7D BF 3B 02 00 00 
{69} normal block at 0x0000023BBF7DB4F0, 16 bytes long.
 Data: < &#234;&#179;&#249;&#246;           > 80 EA B3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x0000023BBF7DB7C0, 16 bytes long.
 Data: <@&#233;&#179;&#249;&#246;           > 40 E9 B3 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x0000023BBF7DAF50, 16 bytes long.
 Data: <&#248;W&#176;&#249;&#246;           > F8 57 B0 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x0000023BBF7DBB30, 16 bytes long.
 Data: <&#216;W&#176;&#249;&#246;           > D8 57 B0 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x0000023BBF7DAE10, 16 bytes long.
 Data: <P &#176;&#249;&#246;           > 50 04 B0 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x0000023BBF7DB400, 16 bytes long.
 Data: <0 &#176;&#249;&#246;           > 30 04 B0 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x0000023BBF7DAC80, 16 bytes long.
 Data: <&#224; &#176;&#249;&#246;           > E0 02 B0 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x0000023BBF7DBA40, 16 bytes long.
 Data: <  &#176;&#249;&#246;           > 10 04 B0 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x0000023BBF7DAF00, 16 bytes long.
 Data: <p &#176;&#249;&#246;           > 70 04 B0 F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x0000023BBF7DB770, 16 bytes long.
 Data: < &#192;&#174;&#249;&#246;           > 18 C0 AE F9 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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