Task 38662696

Name test_1575-GPUGRID_TEST_ATM_2STEP_20261024-1-2-RND7384_0
Workunit 31605936
Created 24 Oct 2026, 20:20:36 UTC
Sent 24 Oct 2026, 20:20:39 UTC
Report deadline 29 Oct 2026, 20:20:39 UTC
Received 25 Oct 2026, 7:51:17 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 639329
Run time 53 min 25 sec
CPU time 50 min 54 sec
Validate state Valid
Credit 60,000.00
Device peak FLOPS 4,534.80 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 725.58 MB
Peak swap size 9.74 GB
Peak disk usage 4.10 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
07:58:51 (12908): wrapper (7.9.26016): starting
07:58:51 (12908): 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
07:58:52 (12908): Library/usr/bin/tar.exe exited; CPU time 0.015625
07:58:52 (12908): 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 'G:\Programme\BOINC\Data\slots\25\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 'G:\Programme\BOINC\Data\slots\25\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
08:50:54 (12908): C:/Windows/system32/cmd.exe exited; CPU time 3054.031250
08:50:54 (12908): called boinc_finish(0)
0 bytes in 0 Free Blocks.
476 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: 64929083 bytes.
Dumping objects ->
{3835618} normal block at 0x00000275E0263870, 64 bytes long.
 Data: <PATH=G:\Programm> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 
{3835607} normal block at 0x00000275DE4B4550, 48 bytes long.
 Data: <HOME=G:\Programm> 48 4F 4D 45 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 
{3835596} normal block at 0x00000275DE4B4A90, 48 bytes long.
 Data: <TMP=G:\Programme> 54 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 65 
{3835585} normal block at 0x00000275DE4B4470, 48 bytes long.
 Data: <TEMP=G:\Programm> 54 45 4D 50 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 
{3835574} normal block at 0x00000275DE4B4400, 48 bytes long.
 Data: <TMPDIR=G:\Progra> 54 4D 50 44 49 52 3D 47 3A 5C 50 72 6F 67 72 61 
{3835543} normal block at 0x00000275E0264C70, 64 bytes long.
 Data: <PATH=G:\Programm> 50 41 54 48 3D 47 3A 5C 50 72 6F 67 72 61 6D 6D 
{3835532} normal block at 0x00000275E027E520, 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) : {3835529} normal block at 0x00000275DE4AF0A0, 8 bytes long.
 Data: <  &#154;&#222;u   > 00 00 9A DE 75 02 00 00 
{3834720} normal block at 0x00000275E027EC00, 102 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833959} normal block at 0x00000275DE4AF410, 8 bytes long.
 Data: < ;,&#224;u   > 20 3B 2C E0 75 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x00000275DE4B0C60, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000275DE4A62D0, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{295} normal block at 0x00000275DE4B5F60, 16 bytes long.
 Data: <&#248;bK&#222;u           > F8 62 4B DE 75 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x00000275DE4B5560, 16 bytes long.
 Data: <&#208;bK&#222;u           > D0 62 4B DE 75 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000275DE4B0070, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{292} normal block at 0x00000275DE4B5150, 16 bytes long.
 Data: <&#168;bK&#222;u           > A8 62 4B DE 75 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000275DE4B5D80, 16 bytes long.
 Data: < bK&#222;u           > 80 62 4B DE 75 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000275DE4B5D30, 16 bytes long.
 Data: <XbK&#222;u           > 58 62 4B DE 75 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x00000275DE4B5880, 16 bytes long.
 Data: <0bK&#222;u           > 30 62 4B DE 75 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000275DE4B45C0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{287} normal block at 0x00000275DE4B5E70, 16 bytes long.
 Data: < &#142;J&#222;u           > 88 8E 4A DE 75 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x00000275DE4B03D0, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{285} normal block at 0x00000275DE4B59C0, 16 bytes long.
 Data: <`&#142;J&#222;u           > 60 8E 4A DE 75 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000275DE4B5830, 16 bytes long.
 Data: <8&#142;J&#222;u           > 38 8E 4A DE 75 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000275DE4B5290, 16 bytes long.
 Data: < &#142;J&#222;u           > 10 8E 4A DE 75 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000275DE4B5650, 16 bytes long.
 Data: <&#232; J&#222;u           > E8 8D 4A DE 75 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000275DE4B5BA0, 16 bytes long.
 Data: <&#192; J&#222;u           > C0 8D 4A DE 75 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x00000275DE4B5330, 16 bytes long.
 Data: <  J&#222;u           > 98 8D 4A DE 75 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000275DE4AF9B0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{277} normal block at 0x00000275DE4B5510, 16 bytes long.
 Data: <p J&#222;u           > 70 8D 4A DE 75 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000275DE4A8D70, 320 bytes long.
 Data: < UK&#222;u   &#176;&#249;J&#222;u   > 10 55 4B DE 75 02 00 00 B0 F9 4A DE 75 02 00 00 
{275} normal block at 0x00000275DE4B54C0, 16 bytes long.
 Data: < bK&#222;u           > 10 62 4B DE 75 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x00000275DE4B5240, 16 bytes long.
 Data: <&#232;aK&#222;u           > E8 61 4B DE 75 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000275DE4AF530, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{272} normal block at 0x00000275DE4B5CE0, 16 bytes long.
 Data: <&#192;aK&#222;u           > C0 61 4B DE 75 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000275DE4AFD10, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{270} normal block at 0x00000275DE4B57E0, 16 bytes long.
 Data: < aK&#222;u           > 08 61 4B DE 75 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000275DE4B5470, 16 bytes long.
 Data: <&#224;`K&#222;u           > E0 60 4B DE 75 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000275DE4B51F0, 16 bytes long.
 Data: <&#184;`K&#222;u           > B8 60 4B DE 75 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000275DE4B5A60, 16 bytes long.
 Data: < `K&#222;u           > 90 60 4B DE 75 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x00000275DE4B52E0, 16 bytes long.
 Data: <h`K&#222;u           > 68 60 4B DE 75 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000275DE4B5600, 16 bytes long.
 Data: <@`K&#222;u           > 40 60 4B DE 75 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x00000275DE4B5AB0, 16 bytes long.
 Data: <&#240;GK&#222;u           > F0 47 4B DE 75 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000275DE4B47F0, 40 bytes long.
 Data: <&#176;ZK&#222;u   pL&&#224;u   > B0 5A 4B DE 75 02 00 00 70 4C 26 E0 75 02 00 00 
{261} normal block at 0x00000275DE4B58D0, 16 bytes long.
 Data: < `K&#222;u           > 20 60 4B DE 75 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x00000275DE4B5EC0, 16 bytes long.
 Data: <&#248;_K&#222;u           > F8 5F 4B DE 75 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000275DE4B0370, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{258} normal block at 0x00000275DE4B50B0, 16 bytes long.
 Data: <&#208;_K&#222;u           > D0 5F 4B DE 75 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x00000275DE4B5FD0, 992 bytes long.
 Data: <&#176;PK&#222;u   p K&#222;u   > B0 50 4B DE 75 02 00 00 70 03 4B DE 75 02 00 00 
{93} normal block at 0x00000275DE4AF4D0, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{92} normal block at 0x00000275DE4AF320, 16 bytes long.
 Data: <&#224;&#210;I&#222;u           > E0 D2 49 DE 75 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x00000275DE49D2E0, 40 bytes long.
 Data: < &#243;J&#222;u   &#208;&#244;J&#222;u   > 20 F3 4A DE 75 02 00 00 D0 F4 4A DE 75 02 00 00 
{70} normal block at 0x00000275DE4AE9C0, 16 bytes long.
 Data: < &#234; &#211;&#247;           > 80 EA 1E D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000275DE4AED30, 16 bytes long.
 Data: <@&#233; &#211;&#247;           > 40 E9 1E D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000275DE4AEBF0, 16 bytes long.
 Data: <&#248;W &#211;&#247;           > F8 57 1B D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000275DE4AF3C0, 16 bytes long.
 Data: <&#216;W &#211;&#247;           > D8 57 1B D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000275DE4AE650, 16 bytes long.
 Data: <P  &#211;&#247;           > 50 04 1B D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000275DE4AECE0, 16 bytes long.
 Data: <0  &#211;&#247;           > 30 04 1B D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000275DE4AE880, 16 bytes long.
 Data: <&#224;  &#211;&#247;           > E0 02 1B D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000275DE4AEC90, 16 bytes long.
 Data: <   &#211;&#247;           > 10 04 1B D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x00000275DE4AEE20, 16 bytes long.
 Data: <p  &#211;&#247;           > 70 04 1B D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x00000275DE4AEAB0, 16 bytes long.
 Data: < &#192; &#211;&#247;           > 18 C0 19 D3 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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