Task 38625279

Name p38_A30_A31_r0_5-QUICO_ATM_OpenFF_p38-5-6-RND7020_2
Workunit 31569825
Created 23 Apr 2026, 13:32:39 UTC
Sent 23 Apr 2026, 13:32:44 UTC
Report deadline 28 Apr 2026, 13:32:44 UTC
Received 24 Apr 2026, 11:54:32 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 651386
Run time 4 hours 44 min 19 sec
CPU time 4 hours 44 min 19 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 36,531.69 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 590.41 MB
Peak swap size 9.96 GB
Peak disk usage 3.06 GB

Stderr output

<core_client_version>8.0.4</core_client_version>
<![CDATA[
<stderr_txt>
09:10:46 (32036): wrapper (7.9.26016): starting
09:10:46 (32036): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A30_A31_0.pdb
QB_A30_A31_0.xml
QB_A30_A31.inpcrd
QB_A30_A31_input.yaml
QB_A30_A31.pdb
QB_A30_A31.prmtop
QB_A30_A31_sys.xml
run.bat
run.sh
09:10:47 (32036): Library/usr/bin/tar.exe exited; CPU time 0.000000
09:10:47 (32036): 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 'X:\BOINC_Data\02_9002\slots\1\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 'X:\BOINC_Data\02_9002\slots\1\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
13:53:32 (32036): C:/Windows/system32/cmd.exe exited; CPU time 17059.140625
13:53:32 (32036): called boinc_finish(0)
0 bytes in 0 Free Blocks.
646 bytes in 8 Normal Blocks.
2288 bytes in 2 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 352868361 bytes.
Dumping objects ->
{3835685} normal block at 0x000001FFDF2A1240, 48 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835674} normal block at 0x000001FFDF2A12B0, 48 bytes long.
 Data: <HOME=X:\BOINC_DA> 48 4F 4D 45 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835663} normal block at 0x000001FFDD5567F0, 48 bytes long.
 Data: <TMP=X:\BOINC_DAT> 54 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 54 
{3835652} normal block at 0x000001FFDD556780, 48 bytes long.
 Data: <TEMP=X:\BOINC_DA> 54 45 4D 50 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835641} normal block at 0x000001FFDD5565C0, 48 bytes long.
 Data: <TMPDIR=X:\BOINC_> 54 4D 50 44 49 52 3D 58 3A 5C 42 4F 49 4E 43 5F 
{3835610} normal block at 0x000001FFDF3179B0, 64 bytes long.
 Data: <PATH=X:\BOINC_DA> 50 41 54 48 3D 58 3A 5C 42 4F 49 4E 43 5F 44 41 
{3835599} normal block at 0x000001FFDD5AED80, 195 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) : {3835596} normal block at 0x000001FFDD54EC60, 8 bytes long.
 Data: <  O&#221;&#255;   > 00 00 4F DD FF 01 00 00 
{3834756} normal block at 0x000001FFDD5AE680, 195 bytes long.
 Data: <<project_prefere> 3C 70 72 6F 6A 65 63 74 5F 70 72 65 66 65 72 65 
{3833957} normal block at 0x000001FFDD54F160, 8 bytes long.
 Data: < &#229;S&#221;&#255;   > 90 E5 53 DD FF 01 00 00 
..\zip\boinc_zip.cpp(122) : {310} normal block at 0x000001FFDD541D40, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x000001FFDD543490, 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 0x000001FFDD557B50, 16 bytes long.
 Data: <&#248;&#130;U&#221;&#255;           > F8 82 55 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x000001FFDD557AB0, 16 bytes long.
 Data: <&#208;&#130;U&#221;&#255;           > D0 82 55 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x000001FFDD550E30, 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 0x000001FFDD557A60, 16 bytes long.
 Data: <&#168;&#130;U&#221;&#255;           > A8 82 55 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x000001FFDD557A10, 16 bytes long.
 Data: < &#130;U&#221;&#255;           > 80 82 55 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{289} normal block at 0x000001FFDD5579C0, 16 bytes long.
 Data: <X&#130;U&#221;&#255;           > 58 82 55 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x000001FFDD557010, 16 bytes long.
 Data: <0&#130;U&#221;&#255;           > 30 82 55 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{287} normal block at 0x000001FFDD556400, 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 0x000001FFDD557920, 16 bytes long.
 Data: <&#168; T&#221;&#255;           > A8 0C 54 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x000001FFDD5513D0, 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 0x000001FFDD5578D0, 16 bytes long.
 Data: <  T&#221;&#255;           > 80 0C 54 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x000001FFDD557600, 16 bytes long.
 Data: <X T&#221;&#255;           > 58 0C 54 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x000001FFDD5575B0, 16 bytes long.
 Data: <0 T&#221;&#255;           > 30 0C 54 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x000001FFDD557510, 16 bytes long.
 Data: <  T&#221;&#255;           > 08 0C 54 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{279} normal block at 0x000001FFDD5574C0, 16 bytes long.
 Data: <&#224; T&#221;&#255;           > E0 0B 54 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x000001FFDD5571A0, 16 bytes long.
 Data: <&#184; T&#221;&#255;           > B8 0B 54 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{277} normal block at 0x000001FFDD551010, 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 0x000001FFDD557F60, 16 bytes long.
 Data: <  T&#221;&#255;           > 90 0B 54 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x000001FFDD540B90, 320 bytes long.
 Data: <` U&#221;&#255;     U&#221;&#255;   > 60 7F 55 DD FF 01 00 00 10 10 55 DD FF 01 00 00 
{274} normal block at 0x000001FFDD557880, 16 bytes long.
 Data: < &#130;U&#221;&#255;           > 10 82 55 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x000001FFDD557150, 16 bytes long.
 Data: <&#232; U&#221;&#255;           > E8 81 55 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{272} normal block at 0x000001FFDD550DD0, 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 0x000001FFDD557F10, 16 bytes long.
 Data: <&#192; U&#221;&#255;           > C0 81 55 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x000001FFDD551430, 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 0x000001FFDD5576A0, 16 bytes long.
 Data: <  U&#221;&#255;           > 08 81 55 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x000001FFDD557970, 16 bytes long.
 Data: <&#224; U&#221;&#255;           > E0 80 55 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x000001FFDD557EC0, 16 bytes long.
 Data: <&#184; U&#221;&#255;           > B8 80 55 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{266} normal block at 0x000001FFDD557420, 16 bytes long.
 Data: <  U&#221;&#255;           > 90 80 55 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x000001FFDD557830, 16 bytes long.
 Data: <h U&#221;&#255;           > 68 80 55 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x000001FFDD557290, 16 bytes long.
 Data: <@ U&#221;&#255;           > 40 80 55 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x000001FFDD557E70, 16 bytes long.
 Data: <`hU&#221;&#255;           > 60 68 55 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x000001FFDD556860, 40 bytes long.
 Data: <p~U&#221;&#255;   &#176;y1&#223;&#255;   > 70 7E 55 DD FF 01 00 00 B0 79 31 DF FF 01 00 00 
{260} normal block at 0x000001FFDD557DD0, 16 bytes long.
 Data: <  U&#221;&#255;           > 20 80 55 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x000001FFDD557B00, 16 bytes long.
 Data: <&#248; U&#221;&#255;           > F8 7F 55 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{258} normal block at 0x000001FFDD551250, 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 0x000001FFDD557060, 16 bytes long.
 Data: <&#208; U&#221;&#255;           > D0 7F 55 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{256} normal block at 0x000001FFDD557FD0, 992 bytes long.
 Data: <`pU&#221;&#255;   P U&#221;&#255;   > 60 70 55 DD FF 01 00 00 50 12 55 DD FF 01 00 00 
{92} normal block at 0x000001FFDD550BF0, 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 0x000001FFDD54F110, 16 bytes long.
 Data: < &#243;S&#221;&#255;           > 10 F3 53 DD FF 01 00 00 00 00 00 00 00 00 00 00 
{90} normal block at 0x000001FFDD53F310, 40 bytes long.
 Data: < &#241;T&#221;&#255;   &#240; U&#221;&#255;   > 10 F1 54 DD FF 01 00 00 F0 0B 55 DD FF 01 00 00 
{69} normal block at 0x000001FFDD54F070, 16 bytes long.
 Data: < &#234;2 &#246;           > 80 EA 32 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x000001FFDD54E670, 16 bytes long.
 Data: <@&#233;2 &#246;           > 40 E9 32 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x000001FFDD54F390, 16 bytes long.
 Data: <&#248;W/ &#246;           > F8 57 2F 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x000001FFDD54ECB0, 16 bytes long.
 Data: <&#216;W/ &#246;           > D8 57 2F 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x000001FFDD54F020, 16 bytes long.
 Data: <P / &#246;           > 50 04 2F 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x000001FFDD54EDF0, 16 bytes long.
 Data: <0 / &#246;           > 30 04 2F 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x000001FFDD54EEE0, 16 bytes long.
 Data: <&#224; / &#246;           > E0 02 2F 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{62} normal block at 0x000001FFDD54EE90, 16 bytes long.
 Data: <  / &#246;           > 10 04 2F 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{61} normal block at 0x000001FFDD54EF80, 16 bytes long.
 Data: <p / &#246;           > 70 04 2F 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
{60} normal block at 0x000001FFDD54EF30, 16 bytes long.
 Data: < &#192;- &#246;           > 18 C0 2D 0B F6 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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