Task 38642804

Name shp2_A20_A10_r0_4-QUICO_ATM_GAFF2_NAGL_shp2-5-6-RND5088_1
Workunit 31589072
Created 7 May 2026, 3:05:29 UTC
Sent 7 May 2026, 3:05:48 UTC
Report deadline 12 May 2026, 3:05:48 UTC
Received 7 May 2026, 7:57:45 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 185928
Run time 4 hours 51 min 57 sec
CPU time 4 hours 56 min 57 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,782.55 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 929.31 MB
Peak swap size 13.30 GB
Peak disk usage 3.23 GB

Stderr output

<core_client_version>8.2.11</core_client_version>
<![CDATA[
<stderr_txt>
23:06:55 (51740): wrapper (7.9.26016): starting
23:06:55 (51740): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A20_A10_0.pdb
QB_A20_A10_0.xml
QB_A20_A10.inpcrd
QB_A20_A10_input.yaml
QB_A20_A10.pdb
QB_A20_A10.prmtop
QB_A20_A10_sys.xml
run.bat
run.sh
23:06:56 (51740): Library/usr/bin/tar.exe exited; CPU time 0.000000
23:06:56 (51740): 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:\BoincData\slots\21\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:\BoincData\slots\21\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
03:57:30 (51740): C:/Windows/system32/cmd.exe exited; CPU time 17817.718750
03:57:30 (51740): 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: 332970775 bytes.
Dumping objects ->
{3835570} normal block at 0x000002AA9E7D0CA0, 48 bytes long.
 Data: <PATH=G:\BoincDat> 50 41 54 48 3D 47 3A 5C 42 6F 69 6E 63 44 61 74 
{3835559} normal block at 0x000002AA9E91B2A0, 32 bytes long.
 Data: <HOME=G:\BoincDat> 48 4F 4D 45 3D 47 3A 5C 42 6F 69 6E 63 44 61 74 
{3835548} normal block at 0x000002AA9E91BA80, 32 bytes long.
 Data: <TMP=G:\BoincData> 54 4D 50 3D 47 3A 5C 42 6F 69 6E 63 44 61 74 61 
{3835537} normal block at 0x000002AA9E91BA20, 32 bytes long.
 Data: <TEMP=G:\BoincDat> 54 45 4D 50 3D 47 3A 5C 42 6F 69 6E 63 44 61 74 
{3835526} normal block at 0x000002AA9E91B300, 32 bytes long.
 Data: <TMPDIR=G:\BoincD> 54 4D 50 44 49 52 3D 47 3A 5C 42 6F 69 6E 63 44 
{3835495} normal block at 0x000002AA9E7D1330, 48 bytes long.
 Data: <PATH=G:\BoincDat> 50 41 54 48 3D 47 3A 5C 42 6F 69 6E 63 44 61 74 
..\api\boinc_api.cpp(309) : {3835482} normal block at 0x000002AA9CA6F8D0, 8 bytes long.
 Data: <    &#170;   > 00 00 0C 9D AA 02 00 00 
{3833959} normal block at 0x000002AA9CA6EC50, 8 bytes long.
 Data: <&#176; &#165;&#156;&#170;   > B0 7F A5 9C AA 02 00 00 
..\zip\boinc_zip.cpp(122) : {311} normal block at 0x000002AA9CA63D70, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x000002AA9CA58D00, 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 0x000002AA9CA6F510, 16 bytes long.
 Data: <&#232;&#254;&#166;&#156;&#170;           > E8 FE A6 9C AA 02 00 00 00 00 00 00 00 00 00 00 
{294} normal block at 0x000002AA9CA6F1F0, 16 bytes long.
 Data: <&#192;&#254;&#166;&#156;&#170;           > C0 FE A6 9C AA 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000002AA9CA695B0, 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 0x000002AA9CA6F7E0, 16 bytes long.
 Data: < &#254;&#166;&#156;&#170;           > 98 FE A6 9C AA 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x000002AA9CA6F650, 16 bytes long.
 Data: <p&#254;&#166;&#156;&#170;           > 70 FE A6 9C AA 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000002AA9CA6FA60, 16 bytes long.
 Data: <H&#254;&#166;&#156;&#170;           > 48 FE A6 9C AA 02 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000002AA9CA6F420, 16 bytes long.
 Data: < &#254;&#166;&#156;&#170;           > 20 FE A6 9C AA 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000002AA9CA6B440, 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 0x000002AA9CA6F600, 16 bytes long.
 Data: <X&#171;&#165;&#156;&#170;           > 58 AB A5 9C AA 02 00 00 00 00 00 00 00 00 00 00 
{286} normal block at 0x000002AA9CA69D90, 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 0x000002AA9CA6EC00, 16 bytes long.
 Data: <0&#171;&#165;&#156;&#170;           > 30 AB A5 9C AA 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x000002AA9CA6F1A0, 16 bytes long.
 Data: < &#171;&#165;&#156;&#170;           > 08 AB A5 9C AA 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000002AA9CA6F970, 16 bytes long.
 Data: <&#224;&#170;&#165;&#156;&#170;           > E0 AA A5 9C AA 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000002AA9CA6F0B0, 16 bytes long.
 Data: <&#184;&#170;&#165;&#156;&#170;           > B8 AA A5 9C AA 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000002AA9CA6F380, 16 bytes long.
 Data: < &#170;&#165;&#156;&#170;           > 90 AA A5 9C AA 02 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000002AA9CA6F790, 16 bytes long.
 Data: <h&#170;&#165;&#156;&#170;           > 68 AA A5 9C AA 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000002AA9CA69AF0, 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 0x000002AA9CA6F6F0, 16 bytes long.
 Data: <@&#170;&#165;&#156;&#170;           > 40 AA A5 9C AA 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x000002AA9CA5AA40, 320 bytes long.
 Data: <&#240;&#246;&#166;&#156;&#170;   &#240;&#154;&#166;&#156;&#170;   > F0 F6 A6 9C AA 02 00 00 F0 9A A6 9C AA 02 00 00 
{275} normal block at 0x000002AA9CA6ECA0, 16 bytes long.
 Data: < &#254;&#166;&#156;&#170;           > 00 FE A6 9C AA 02 00 00 00 00 00 00 00 00 00 00 
{274} normal block at 0x000002AA9CA6F920, 16 bytes long.
 Data: <&#216;&#253;&#166;&#156;&#170;           > D8 FD A6 9C AA 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000002AA9CA69E50, 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 0x000002AA9CA6F6A0, 16 bytes long.
 Data: <&#176;&#253;&#166;&#156;&#170;           > B0 FD A6 9C AA 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x000002AA9CA69A90, 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 0x000002AA9CA6F880, 16 bytes long.
 Data: <&#248;&#252;&#166;&#156;&#170;           > F8 FC A6 9C AA 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x000002AA9CA6FB00, 16 bytes long.
 Data: <&#208;&#252;&#166;&#156;&#170;           > D0 FC A6 9C AA 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000002AA9CA6F560, 16 bytes long.
 Data: <&#168;&#252;&#166;&#156;&#170;           > A8 FC A6 9C AA 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000002AA9CA6F3D0, 16 bytes long.
 Data: < &#252;&#166;&#156;&#170;           > 80 FC A6 9C AA 02 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000002AA9CA6F150, 16 bytes long.
 Data: <X&#252;&#166;&#156;&#170;           > 58 FC A6 9C AA 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000002AA9CA6ED90, 16 bytes long.
 Data: <0&#252;&#166;&#156;&#170;           > 30 FC A6 9C AA 02 00 00 00 00 00 00 00 00 00 00 
{263} normal block at 0x000002AA9CA6F060, 16 bytes long.
 Data: <p&#175;&#166;&#156;&#170;           > 70 AF A6 9C AA 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000002AA9CA6AF70, 40 bytes long.
 Data: <`&#240;&#166;&#156;&#170;   0 }&#158;&#170;   > 60 F0 A6 9C AA 02 00 00 30 13 7D 9E AA 02 00 00 
{261} normal block at 0x000002AA9CA6F5B0, 16 bytes long.
 Data: < &#252;&#166;&#156;&#170;           > 10 FC A6 9C AA 02 00 00 00 00 00 00 00 00 00 00 
{260} normal block at 0x000002AA9CA6EF70, 16 bytes long.
 Data: <&#232;&#251;&#166;&#156;&#170;           > E8 FB A6 9C AA 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000002AA9CA69D30, 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 0x000002AA9CA6F4C0, 16 bytes long.
 Data: <&#192;&#251;&#166;&#156;&#170;           > C0 FB A6 9C AA 02 00 00 00 00 00 00 00 00 00 00 
{257} normal block at 0x000002AA9CA6FBC0, 992 bytes long.
 Data: <&#192;&#244;&#166;&#156;&#170;   0 &#166;&#156;&#170;   > C0 F4 A6 9C AA 02 00 00 30 9D A6 9C AA 02 00 00 
{93} normal block at 0x000002AA9CA69670, 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 0x000002AA9CA5C200, 16 bytes long.
 Data: <&#208;&#179;&#166;&#156;&#170;           > D0 B3 A6 9C AA 02 00 00 00 00 00 00 00 00 00 00 
{91} normal block at 0x000002AA9CA6B3D0, 40 bytes long.
 Data: < &#194;&#165;&#156;&#170;   p&#150;&#166;&#156;&#170;   > 00 C2 A5 9C AA 02 00 00 70 96 A6 9C AA 02 00 00 
{70} normal block at 0x000002AA9CA5C070, 16 bytes long.
 Data: < &#234;&#182;&#179;&#246;           > 80 EA B6 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x000002AA9CA5C4D0, 16 bytes long.
 Data: <@&#233;&#182;&#179;&#246;           > 40 E9 B6 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000002AA9CA5C930, 16 bytes long.
 Data: <&#248;W&#179;&#179;&#246;           > F8 57 B3 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000002AA9CA5C980, 16 bytes long.
 Data: <&#216;W&#179;&#179;&#246;           > D8 57 B3 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000002AA9CA5C020, 16 bytes long.
 Data: <P &#179;&#179;&#246;           > 50 04 B3 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000002AA9CA5C2F0, 16 bytes long.
 Data: <0 &#179;&#179;&#246;           > 30 04 B3 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000002AA9CA5BFD0, 16 bytes long.
 Data: <&#224; &#179;&#179;&#246;           > E0 02 B3 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000002AA9CA5BF80, 16 bytes long.
 Data: <  &#179;&#179;&#246;           > 10 04 B3 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000002AA9CA5BF30, 16 bytes long.
 Data: <p &#179;&#179;&#246;           > 70 04 B3 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000002AA9CA5C8E0, 16 bytes long.
 Data: < &#192;&#177;&#179;&#246;           > 18 C0 B1 B3 F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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